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/vhl_nu3-37dd395b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_nu3-37dd395b/inputs/seq.fa: 1 curr_seq: _CGUGCGUGAUCGUCAAGUGUGCGAUGGGUUUACACUCUUCCACUCGGGAAACGGAUUAGCCCUCUAGAGACUCCAACCGUCGGAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGUGCGUGAUCGUCAAGUGUGCGAUGGGUUUACACUCUUCCACUCGGGAAACGGAUUAGCCCUCUAGAGACUCCAACCGUCGGAU 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 85 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: 430 n_atoms_counter: 430 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..((((....)).))(((((...........))))).((((.....))))((((......................))))....._ nucl1: 5, chain1: 0, <---> nucl2: 10, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 10 nucl1: 4, chain1: 0, <---> nucl2: 11, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 11 nucl1: 3, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 2, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 19, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 18, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 17, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 16, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 15, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 40, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 39, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 38, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 37, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 53, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 52, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 51, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 50, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 79 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 85.000000 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/vhl_nu3-37dd395b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_nu3-37dd395b/inputs/seq.fa: 1 curr_seq: _CGUGCGUGAUCGUCAAGUGUGCGAUGGGUUUACACUCUUCCACUCGGGAAACGGAUUAGCCCUCUAGAGACUCCAACCGUCGGAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGUGCGUGAUCGUCAAGUGUGCGAUGGGUUUACACUCUUCCACUCGGGAAACGGAUUAGCCCUCUAGAGACUCCAACCGUCGGAU 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 85 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: 430 n_atoms_counter: 430 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..((((....)).))(((((...........))))).((((.....))))((((......................))))....._ nucl1: 5, chain1: 0, <---> nucl2: 10, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 10 nucl1: 4, chain1: 0, <---> nucl2: 11, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 11 nucl1: 3, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 2, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 19, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 18, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 17, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 16, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 15, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 40, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 39, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 38, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 37, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 53, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 52, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 51, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 50, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 79 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 85.000000 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/vhl_nu3-37dd395b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_nu3-37dd395b/inputs/seq.fa: 1 curr_seq: _CGUGCGUGAUCGUCAAGUGUGCGAUGGGUUUACACUCUUCCACUCGGGAAACGGAUUAGCCCUCUAGAGACUCCAACCGUCGGAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGUGCGUGAUCGUCAAGUGUGCGAUGGGUUUACACUCUUCCACUCGGGAAACGGAUUAGCCCUCUAGAGACUCCAACCGUCGGAU 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 85 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: 430 n_atoms_counter: 430 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..((((....)).))(((((...........))))).((((.....))))((((......................))))....._ nucl1: 5, chain1: 0, <---> nucl2: 10, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 10 nucl1: 4, chain1: 0, <---> nucl2: 11, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 11 nucl1: 3, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 2, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 19, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 18, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 17, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 16, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 15, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 40, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 39, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 38, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 37, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 53, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 52, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 51, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 50, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 79 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 85.000000 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/vhl_nu3-37dd395b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_nu3-37dd395b/inputs/seq.fa: 1 curr_seq: _CGUGCGUGAUCGUCAAGUGUGCGAUGGGUUUACACUCUUCCACUCGGGAAACGGAUUAGCCCUCUAGAGACUCCAACCGUCGGAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGUGCGUGAUCGUCAAGUGUGCGAUGGGUUUACACUCUUCCACUCGGGAAACGGAUUAGCCCUCUAGAGACUCCAACCGUCGGAU 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 85 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: 430 n_atoms_counter: 430 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..((((....)).))(((((...........))))).((((.....))))((((......................))))....._ nucl1: 5, chain1: 0, <---> nucl2: 10, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 10 nucl1: 4, chain1: 0, <---> nucl2: 11, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 11 nucl1: 3, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 2, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 19, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 18, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 17, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 16, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 15, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 40, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 39, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 38, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 37, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 53, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 52, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 51, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 50, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 79 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 85.000000 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/vhl_nu3-37dd395b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_nu3-37dd395b/inputs/seq.fa: 1 curr_seq: _CGUGCGUGAUCGUCAAGUGUGCGAUGGGUUUACACUCUUCCACUCGGGAAACGGAUUAGCCCUCUAGAGACUCCAACCGUCGGAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGUGCGUGAUCGUCAAGUGUGCGAUGGGUUUACACUCUUCCACUCGGGAAACGGAUUAGCCCUCUAGAGACUCCAACCGUCGGAU 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 85 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: 430 n_atoms_counter: 430 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..((((....)).))(((((...........))))).((((.....))))((((......................))))....._ nucl1: 5, chain1: 0, <---> nucl2: 10, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 10 nucl1: 4, chain1: 0, <---> nucl2: 11, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 11 nucl1: 3, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 2, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 19, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 18, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 17, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 16, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 15, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 40, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 39, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 38, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 37, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 53, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 52, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 51, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 50, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 79 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 85.000000 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/vhl_nu3-37dd395b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_nu3-37dd395b/inputs/seq.fa: 1 curr_seq: _CGUGCGUGAUCGUCAAGUGUGCGAUGGGUUUACACUCUUCCACUCGGGAAACGGAUUAGCCCUCUAGAGACUCCAACCGUCGGAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGUGCGUGAUCGUCAAGUGUGCGAUGGGUUUACACUCUUCCACUCGGGAAACGGAUUAGCCCUCUAGAGACUCCAACCGUCGGAU 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 85 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: 430 n_atoms_counter: 430 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..((((....)).))(((((...........))))).((((.....))))((((......................))))....._ nucl1: 5, chain1: 0, <---> nucl2: 10, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 10 nucl1: 4, chain1: 0, <---> nucl2: 11, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 11 nucl1: 3, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 2, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 19, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 18, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 17, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 16, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 15, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 40, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 39, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 38, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 37, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 53, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 52, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 51, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 50, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 79 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 85.000000 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/vhl_nu3-37dd395b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_nu3-37dd395b/inputs/seq.fa: 1 curr_seq: _CGUGCGUGAUCGUCAAGUGUGCGAUGGGUUUACACUCUUCCACUCGGGAAACGGAUUAGCCCUCUAGAGACUCCAACCGUCGGAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGUGCGUGAUCGUCAAGUGUGCGAUGGGUUUACACUCUUCCACUCGGGAAACGGAUUAGCCCUCUAGAGACUCCAACCGUCGGAU 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 85 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: 430 n_atoms_counter: 430 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..((((....)).))(((((...........))))).((((.....))))((((......................))))....._ nucl1: 5, chain1: 0, <---> nucl2: 10, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 10 nucl1: 4, chain1: 0, <---> nucl2: 11, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 11 nucl1: 3, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 2, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 19, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 18, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 17, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 16, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 15, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 40, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 39, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 38, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 37, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 53, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 52, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 51, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 50, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 79 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 85.000000 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/vhl_nu3-37dd395b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_nu3-37dd395b/inputs/seq.fa: 1 curr_seq: _CGUGCGUGAUCGUCAAGUGUGCGAUGGGUUUACACUCUUCCACUCGGGAAACGGAUUAGCCCUCUAGAGACUCCAACCGUCGGAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGUGCGUGAUCGUCAAGUGUGCGAUGGGUUUACACUCUUCCACUCGGGAAACGGAUUAGCCCUCUAGAGACUCCAACCGUCGGAU 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 85 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: 430 n_atoms_counter: 430 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..((((....)).))(((((...........))))).((((.....))))((((......................))))....._ nucl1: 5, chain1: 0, <---> nucl2: 10, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 10 nucl1: 4, chain1: 0, <---> nucl2: 11, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 11 nucl1: 3, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 2, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 19, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 18, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 17, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 16, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 15, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 40, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 39, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 38, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 37, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 53, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 52, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 51, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 50, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 79 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 85.000000 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/vhl_nu3-37dd395b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_nu3-37dd395b/inputs/seq.fa: 1 curr_seq: _CGUGCGUGAUCGUCAAGUGUGCGAUGGGUUUACACUCUUCCACUCGGGAAACGGAUUAGCCCUCUAGAGACUCCAACCGUCGGAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGUGCGUGAUCGUCAAGUGUGCGAUGGGUUUACACUCUUCCACUCGGGAAACGGAUUAGCCCUCUAGAGACUCCAACCGUCGGAU 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 85 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: 430 n_atoms_counter: 430 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..((((....)).))(((((...........))))).((((.....))))((((......................))))....._ nucl1: 5, chain1: 0, <---> nucl2: 10, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 10 nucl1: 4, chain1: 0, <---> nucl2: 11, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 11 nucl1: 3, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 2, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 19, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 18, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 17, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 16, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 15, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 40, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 39, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 38, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 37, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 53, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 52, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 51, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 50, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 79 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 85.000000 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/vhl_nu3-37dd395b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_nu3-37dd395b/inputs/seq.fa: 1 curr_seq: _CGUGCGUGAUCGUCAAGUGUGCGAUGGGUUUACACUCUUCCACUCGGGAAACGGAUUAGCCCUCUAGAGACUCCAACCGUCGGAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGUGCGUGAUCGUCAAGUGUGCGAUGGGUUUACACUCUUCCACUCGGGAAACGGAUUAGCCCUCUAGAGACUCCAACCGUCGGAU 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 85 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: 430 n_atoms_counter: 430 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..((((....)).))(((((...........))))).((((.....))))((((......................))))....._ nucl1: 5, chain1: 0, <---> nucl2: 10, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 10 nucl1: 4, chain1: 0, <---> nucl2: 11, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 11 nucl1: 3, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 2, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 19, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 18, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 17, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 16, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 15, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 40, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 39, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 38, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 37, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 53, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 52, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 51, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 50, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 79 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 85.000000 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: -331.408868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.408868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.408868 (E_RNA) where: Base-Base interactions energy: -0.313 where: short stacking energy: -0.313 Base-Backbone interact. energy: -0.000 local terms energy: -331.096187 where: bonds (distance) C4'-P energy: -82.584 bonds (distance) P-C4' energy: -76.940 flat angles C4'-P-C4' energy: -62.409 flat angles P-C4'-P energy: -71.389 tors. eta vs tors. theta energy: -37.773 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: -331.408868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.408868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.408868 (E_RNA) where: Base-Base interactions energy: -0.313 where: short stacking energy: -0.313 Base-Backbone interact. energy: -0.000 local terms energy: -331.096187 where: bonds (distance) C4'-P energy: -82.584 bonds (distance) P-C4' energy: -76.940 flat angles C4'-P-C4' energy: -62.409 flat angles P-C4'-P energy: -71.389 tors. eta vs tors. theta energy: -37.773 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: -331.408868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.408868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.408868 (E_RNA) where: Base-Base interactions energy: -0.313 where: short stacking energy: -0.313 Base-Backbone interact. energy: -0.000 local terms energy: -331.096187 where: bonds (distance) C4'-P energy: -82.584 bonds (distance) P-C4' energy: -76.940 flat angles C4'-P-C4' energy: -62.409 flat angles P-C4'-P energy: -71.389 tors. eta vs tors. theta energy: -37.773 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: -331.408868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.408868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.408868 (E_RNA) where: Base-Base interactions energy: -0.313 where: short stacking energy: -0.313 Base-Backbone interact. energy: -0.000 local terms energy: -331.096187 where: bonds (distance) C4'-P energy: -82.584 bonds (distance) P-C4' energy: -76.940 flat angles C4'-P-C4' energy: -62.409 flat angles P-C4'-P energy: -71.389 tors. eta vs tors. theta energy: -37.773 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: -331.408868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.408868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.408868 (E_RNA) where: Base-Base interactions energy: -0.313 where: short stacking energy: -0.313 Base-Backbone interact. energy: -0.000 local terms energy: -331.096187 where: bonds (distance) C4'-P energy: -82.584 bonds (distance) P-C4' energy: -76.940 flat angles C4'-P-C4' energy: -62.409 flat angles P-C4'-P energy: -71.389 tors. eta vs tors. theta energy: -37.773 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: -331.408868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.408868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.408868 (E_RNA) where: Base-Base interactions energy: -0.313 where: short stacking energy: -0.313 Base-Backbone interact. energy: -0.000 local terms energy: -331.096187 where: bonds (distance) C4'-P energy: -82.584 bonds (distance) P-C4' energy: -76.940 flat angles C4'-P-C4' energy: -62.409 flat angles P-C4'-P energy: -71.389 tors. eta vs tors. theta energy: -37.773 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: -331.408868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.408868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.408868 (E_RNA) where: Base-Base interactions energy: -0.313 where: short stacking energy: -0.313 Base-Backbone interact. energy: -0.000 local terms energy: -331.096187 where: bonds (distance) C4'-P energy: -82.584 bonds (distance) P-C4' energy: -76.940 flat angles C4'-P-C4' energy: -62.409 flat angles P-C4'-P energy: -71.389 tors. eta vs tors. theta energy: -37.773 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: -331.408868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.408868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.408868 (E_RNA) where: Base-Base interactions energy: -0.313 where: short stacking energy: -0.313 Base-Backbone interact. energy: -0.000 local terms energy: -331.096187 where: bonds (distance) C4'-P energy: -82.584 bonds (distance) P-C4' energy: -76.940 flat angles C4'-P-C4' energy: -62.409 flat angles P-C4'-P energy: -71.389 tors. eta vs tors. theta energy: -37.773 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: -331.408868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.408868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.408868 (E_RNA) where: Base-Base interactions energy: -0.313 where: short stacking energy: -0.313 Base-Backbone interact. energy: -0.000 local terms energy: -331.096187 where: bonds (distance) C4'-P energy: -82.584 bonds (distance) P-C4' energy: -76.940 flat angles C4'-P-C4' energy: -62.409 flat angles P-C4'-P energy: -71.389 tors. eta vs tors. theta energy: -37.773 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: -331.408868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.408868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.408868 (E_RNA) where: Base-Base interactions energy: -0.313 where: short stacking energy: -0.313 Base-Backbone interact. energy: -0.000 local terms energy: -331.096187 where: bonds (distance) C4'-P energy: -82.584 bonds (distance) P-C4' energy: -76.940 flat angles C4'-P-C4' energy: -62.409 flat angles P-C4'-P energy: -71.389 tors. eta vs tors. theta energy: -37.773 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: -481.225444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.225444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.625444 (E_RNA) where: Base-Base interactions energy: -217.179 where: short stacking energy: -202.450 Base-Backbone interact. energy: -0.234 local terms energy: -260.213113 where: bonds (distance) C4'-P energy: -54.352 bonds (distance) P-C4' energy: -56.755 flat angles C4'-P-C4' energy: -58.300 flat angles P-C4'-P energy: -35.280 tors. eta vs tors. theta energy: -55.527 Dist. restrs. and SS energy: -3.600 (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: 2 Temperature: 0.950000 Total energy: -437.271558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.271558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.271558 (E_RNA) where: Base-Base interactions energy: -193.695 where: short stacking energy: -188.258 Base-Backbone interact. energy: -0.946 local terms energy: -242.630639 where: bonds (distance) C4'-P energy: -51.694 bonds (distance) P-C4' energy: -52.459 flat angles C4'-P-C4' energy: -56.338 flat angles P-C4'-P energy: -39.512 tors. eta vs tors. theta energy: -42.628 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: -415.049991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.049991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.049991 (E_RNA) where: Base-Base interactions energy: -167.361 where: short stacking energy: -157.711 Base-Backbone interact. energy: -0.129 local terms energy: -247.560009 where: bonds (distance) C4'-P energy: -50.924 bonds (distance) P-C4' energy: -58.213 flat angles C4'-P-C4' energy: -61.799 flat angles P-C4'-P energy: -36.778 tors. eta vs tors. theta energy: -39.847 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: -372.112086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.112086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.112086 (E_RNA) where: Base-Base interactions energy: -173.525 where: short stacking energy: -157.460 Base-Backbone interact. energy: -0.181 local terms energy: -198.405863 where: bonds (distance) C4'-P energy: -52.331 bonds (distance) P-C4' energy: -45.771 flat angles C4'-P-C4' energy: -48.474 flat angles P-C4'-P energy: -26.890 tors. eta vs tors. theta energy: -24.940 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: 2 Temperature: 1.100000 Total energy: -351.282594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.282594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.482594 (E_RNA) where: Base-Base interactions energy: -142.081 where: short stacking energy: -126.182 Base-Backbone interact. energy: -0.834 local terms energy: -206.567150 where: bonds (distance) C4'-P energy: -54.359 bonds (distance) P-C4' energy: -40.646 flat angles C4'-P-C4' energy: -51.276 flat angles P-C4'-P energy: -30.546 tors. eta vs tors. theta energy: -29.740 Dist. restrs. and SS energy: -1.800 (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: 2 Temperature: 1.150000 Total energy: -355.783838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.783838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.783838 (E_RNA) where: Base-Base interactions energy: -158.734 where: short stacking energy: -126.671 Base-Backbone interact. energy: -0.399 local terms energy: -196.650481 where: bonds (distance) C4'-P energy: -47.752 bonds (distance) P-C4' energy: -53.120 flat angles C4'-P-C4' energy: -50.136 flat angles P-C4'-P energy: -25.837 tors. eta vs tors. theta energy: -19.805 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: -335.187879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.187879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.187879 (E_RNA) where: Base-Base interactions energy: -8.162 where: short stacking energy: -8.162 Base-Backbone interact. energy: -0.000 local terms energy: -327.025977 where: bonds (distance) C4'-P energy: -80.175 bonds (distance) P-C4' energy: -76.679 flat angles C4'-P-C4' energy: -61.242 flat angles P-C4'-P energy: -71.146 tors. eta vs tors. theta energy: -37.784 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: -337.011176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.011176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.011176 (E_RNA) where: Base-Base interactions energy: -9.985 where: short stacking energy: -9.985 Base-Backbone interact. energy: -0.000 local terms energy: -327.025977 where: bonds (distance) C4'-P energy: -80.175 bonds (distance) P-C4' energy: -76.679 flat angles C4'-P-C4' energy: -61.242 flat angles P-C4'-P energy: -71.146 tors. eta vs tors. theta energy: -37.784 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: -338.040892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.040892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.040892 (E_RNA) where: Base-Base interactions energy: -11.149 where: short stacking energy: -11.149 Base-Backbone interact. energy: -0.000 local terms energy: -326.892219 where: bonds (distance) C4'-P energy: -80.175 bonds (distance) P-C4' energy: -76.679 flat angles C4'-P-C4' energy: -61.242 flat angles P-C4'-P energy: -71.012 tors. eta vs tors. theta energy: -37.784 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: -330.807791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.807791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.807791 (E_RNA) where: Base-Base interactions energy: -2.907 where: short stacking energy: -2.907 Base-Backbone interact. energy: -0.000 local terms energy: -327.900478 where: bonds (distance) C4'-P energy: -81.380 bonds (distance) P-C4' energy: -76.158 flat angles C4'-P-C4' energy: -61.358 flat angles P-C4'-P energy: -71.267 tors. eta vs tors. theta energy: -37.738 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: -551.622360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.622360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.422360 (E_RNA) where: Base-Base interactions energy: -292.897 where: short stacking energy: -194.828 Base-Backbone interact. energy: -1.016 local terms energy: -241.509620 where: bonds (distance) C4'-P energy: -44.519 bonds (distance) P-C4' energy: -59.594 flat angles C4'-P-C4' energy: -55.641 flat angles P-C4'-P energy: -39.152 tors. eta vs tors. theta energy: -42.602 Dist. restrs. and SS energy: -16.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -466.552056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.552056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.552056 (E_RNA) where: Base-Base interactions energy: -227.312 where: short stacking energy: -203.585 Base-Backbone interact. energy: -0.257 local terms energy: -238.982245 where: bonds (distance) C4'-P energy: -53.942 bonds (distance) P-C4' energy: -55.342 flat angles C4'-P-C4' energy: -55.155 flat angles P-C4'-P energy: -35.032 tors. eta vs tors. theta energy: -39.510 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: -433.819434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.819434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.819434 (E_RNA) where: Base-Base interactions energy: -235.725 where: short stacking energy: -163.308 Base-Backbone interact. energy: -1.195 local terms energy: -196.898809 where: bonds (distance) C4'-P energy: -38.743 bonds (distance) P-C4' energy: -49.308 flat angles C4'-P-C4' energy: -45.570 flat angles P-C4'-P energy: -35.617 tors. eta vs tors. theta energy: -27.662 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: -374.106980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.106980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.306980 (E_RNA) where: Base-Base interactions energy: -170.056 where: short stacking energy: -130.393 Base-Backbone interact. energy: -0.719 local terms energy: -201.532031 where: bonds (distance) C4'-P energy: -44.773 bonds (distance) P-C4' energy: -44.663 flat angles C4'-P-C4' energy: -54.624 flat angles P-C4'-P energy: -34.866 tors. eta vs tors. theta energy: -22.607 Dist. restrs. and SS energy: -1.800 (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: 3 Temperature: 1.100000 Total energy: -470.769567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.769567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.769567 (E_RNA) where: Base-Base interactions energy: -230.121 where: short stacking energy: -127.852 Base-Backbone interact. energy: -0.311 local terms energy: -204.337163 where: bonds (distance) C4'-P energy: -48.696 bonds (distance) P-C4' energy: -49.494 flat angles C4'-P-C4' energy: -51.027 flat angles P-C4'-P energy: -34.340 tors. eta vs tors. theta energy: -20.781 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: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -401.015115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.015115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.615115 (E_RNA) where: Base-Base interactions energy: -209.653 where: short stacking energy: -130.710 Base-Backbone interact. energy: -1.265 local terms energy: -175.697505 where: bonds (distance) C4'-P energy: -42.862 bonds (distance) P-C4' energy: -54.183 flat angles C4'-P-C4' energy: -41.068 flat angles P-C4'-P energy: -27.923 tors. eta vs tors. theta energy: -9.662 Dist. restrs. and SS energy: -14.400 (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: 3 Temperature: 1.200000 Total energy: -305.622550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.622550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.422550 (E_RNA) where: Base-Base interactions energy: -137.823 where: short stacking energy: -106.284 Base-Backbone interact. energy: 2.970 local terms energy: -163.568910 where: bonds (distance) C4'-P energy: -41.353 bonds (distance) P-C4' energy: -54.498 flat angles C4'-P-C4' energy: -43.741 flat angles P-C4'-P energy: -20.739 tors. eta vs tors. theta energy: -3.239 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: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -379.541805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.541805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.741805 (E_RNA) where: Base-Base interactions energy: -193.742 where: short stacking energy: -113.507 Base-Backbone interact. energy: -0.785 local terms energy: -156.214418 where: bonds (distance) C4'-P energy: -26.770 bonds (distance) P-C4' energy: -40.267 flat angles C4'-P-C4' energy: -49.894 flat angles P-C4'-P energy: -24.710 tors. eta vs tors. theta energy: -14.574 Dist. restrs. and SS energy: -28.800 (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: 3 Temperature: 1.300000 Total energy: -335.261518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.261518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.061518 (E_RNA) where: Base-Base interactions energy: -133.248 where: short stacking energy: -79.982 Base-Backbone interact. energy: 0.391 local terms energy: -159.204544 where: bonds (distance) C4'-P energy: -44.803 bonds (distance) P-C4' energy: -42.336 flat angles C4'-P-C4' energy: -46.789 flat angles P-C4'-P energy: -31.048 tors. eta vs tors. theta energy: 5.771 Dist. restrs. and SS energy: -43.200 (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: 3 Temperature: 1.350000 Total energy: -342.743766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.743766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.343766 (E_RNA) where: Base-Base interactions energy: -160.221 where: short stacking energy: -83.689 Base-Backbone interact. energy: -0.791 local terms energy: -140.331913 where: bonds (distance) C4'-P energy: -34.949 bonds (distance) P-C4' energy: -42.601 flat angles C4'-P-C4' energy: -40.866 flat angles P-C4'-P energy: -27.459 tors. eta vs tors. theta energy: 5.543 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: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -565.437586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.437586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.837586 (E_RNA) where: Base-Base interactions energy: -299.118 where: short stacking energy: -208.884 Base-Backbone interact. energy: -1.142 local terms energy: -243.577346 where: bonds (distance) C4'-P energy: -56.130 bonds (distance) P-C4' energy: -46.590 flat angles C4'-P-C4' energy: -57.080 flat angles P-C4'-P energy: -34.399 tors. eta vs tors. theta energy: -49.378 Dist. restrs. and SS energy: -21.600 (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: 4 Temperature: 0.950000 Total energy: -548.323736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.323736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.923736 (E_RNA) where: Base-Base interactions energy: -289.736 where: short stacking energy: -166.838 Base-Backbone interact. energy: -0.709 local terms energy: -225.479091 where: bonds (distance) C4'-P energy: -48.767 bonds (distance) P-C4' energy: -60.226 flat angles C4'-P-C4' energy: -48.543 flat angles P-C4'-P energy: -30.672 tors. eta vs tors. theta energy: -37.271 Dist. restrs. and SS energy: -32.400 (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: 4 Temperature: 1.000000 Total energy: -606.860180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.860180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.860180 (E_RNA) where: Base-Base interactions energy: -364.321 where: short stacking energy: -187.417 Base-Backbone interact. energy: -1.196 local terms energy: -241.343183 where: bonds (distance) C4'-P energy: -50.880 bonds (distance) P-C4' energy: -49.294 flat angles C4'-P-C4' energy: -59.713 flat angles P-C4'-P energy: -39.322 tors. eta vs tors. theta energy: -42.134 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: 4 Temperature: 1.050000 Total energy: -511.336105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.336105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.336105 (E_RNA) where: Base-Base interactions energy: -276.585 where: short stacking energy: -161.745 Base-Backbone interact. energy: 0.864 local terms energy: -217.615483 where: bonds (distance) C4'-P energy: -53.618 bonds (distance) P-C4' energy: -54.519 flat angles C4'-P-C4' energy: -47.994 flat angles P-C4'-P energy: -31.660 tors. eta vs tors. theta energy: -29.824 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: 5, replica: 5 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -519.590395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.590395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.590395 (E_RNA) where: Base-Base interactions energy: -269.094 where: short stacking energy: -163.240 Base-Backbone interact. energy: 0.388 local terms energy: -214.883943 where: bonds (distance) C4'-P energy: -51.830 bonds (distance) P-C4' energy: -46.737 flat angles C4'-P-C4' energy: -57.623 flat angles P-C4'-P energy: -29.822 tors. eta vs tors. theta energy: -28.872 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: 6, replica: 6 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -468.261385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.261385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.261385 (E_RNA) where: Base-Base interactions energy: -245.798 where: short stacking energy: -107.670 Base-Backbone interact. energy: -2.752 local terms energy: -165.711498 where: bonds (distance) C4'-P energy: -53.357 bonds (distance) P-C4' energy: -39.582 flat angles C4'-P-C4' energy: -39.504 flat angles P-C4'-P energy: -20.763 tors. eta vs tors. theta energy: -12.506 Dist. restrs. and SS energy: -54.000 (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: 4 Temperature: 1.200000 Total energy: -409.304552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.304552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.504552 (E_RNA) where: Base-Base interactions energy: -195.816 where: short stacking energy: -129.697 Base-Backbone interact. energy: 1.364 local terms energy: -186.052158 where: bonds (distance) C4'-P energy: -43.483 bonds (distance) P-C4' energy: -53.193 flat angles C4'-P-C4' energy: -45.686 flat angles P-C4'-P energy: -25.273 tors. eta vs tors. theta energy: -18.418 Dist. restrs. and SS energy: -28.800 (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: 4 Temperature: 1.250000 Total energy: -363.226607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.226607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.426607 (E_RNA) where: Base-Base interactions energy: -164.492 where: short stacking energy: -69.852 Base-Backbone interact. energy: 0.319 local terms energy: -161.253600 where: bonds (distance) C4'-P energy: -47.367 bonds (distance) P-C4' energy: -56.386 flat angles C4'-P-C4' energy: -38.209 flat angles P-C4'-P energy: -22.147 tors. eta vs tors. theta energy: 2.855 Dist. restrs. and SS energy: -37.800 (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: 4 Temperature: 1.300000 Total energy: -400.980509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.980509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.180509 (E_RNA) where: Base-Base interactions energy: -192.846 where: short stacking energy: -85.481 Base-Backbone interact. energy: -1.889 local terms energy: -159.444904 where: bonds (distance) C4'-P energy: -48.502 bonds (distance) P-C4' energy: -47.520 flat angles C4'-P-C4' energy: -42.573 flat angles P-C4'-P energy: -17.933 tors. eta vs tors. theta energy: -2.917 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: 10, replica: 9 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -489.470676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.470676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.470676 (E_RNA) where: Base-Base interactions energy: -226.600 where: short stacking energy: -110.189 Base-Backbone interact. energy: -0.976 local terms energy: -189.894681 where: bonds (distance) C4'-P energy: -46.400 bonds (distance) P-C4' energy: -51.568 flat angles C4'-P-C4' energy: -38.798 flat angles P-C4'-P energy: -32.817 tors. eta vs tors. theta energy: -20.312 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: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -601.959341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.959341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.359341 (E_RNA) where: Base-Base interactions energy: -309.102 where: short stacking energy: -186.566 Base-Backbone interact. energy: -0.538 local terms energy: -252.719003 where: bonds (distance) C4'-P energy: -58.787 bonds (distance) P-C4' energy: -50.327 flat angles C4'-P-C4' energy: -62.287 flat angles P-C4'-P energy: -40.058 tors. eta vs tors. theta energy: -41.260 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: 2, replica: 2 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -669.239767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.239767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.639767 (E_RNA) where: Base-Base interactions energy: -396.517 where: short stacking energy: -220.397 Base-Backbone interact. energy: 0.453 local terms energy: -269.575386 where: bonds (distance) C4'-P energy: -53.209 bonds (distance) P-C4' energy: -61.770 flat angles C4'-P-C4' energy: -59.107 flat angles P-C4'-P energy: -37.346 tors. eta vs tors. theta energy: -58.143 Dist. restrs. and SS energy: -3.600 (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: 5 Temperature: 1.000000 Total energy: -567.011791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.011791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.011791 (E_RNA) where: Base-Base interactions energy: -303.503 where: short stacking energy: -166.531 Base-Backbone interact. energy: 0.312 local terms energy: -218.820746 where: bonds (distance) C4'-P energy: -52.181 bonds (distance) P-C4' energy: -55.493 flat angles C4'-P-C4' energy: -49.627 flat angles P-C4'-P energy: -28.587 tors. eta vs tors. theta energy: -32.933 Dist. restrs. and SS energy: -45.000 (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: 5 Temperature: 1.050000 Total energy: -571.678604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.678604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.278604 (E_RNA) where: Base-Base interactions energy: -327.145 where: short stacking energy: -147.142 Base-Backbone interact. energy: 0.454 local terms energy: -203.587108 where: bonds (distance) C4'-P energy: -51.734 bonds (distance) P-C4' energy: -59.276 flat angles C4'-P-C4' energy: -47.986 flat angles P-C4'-P energy: -23.093 tors. eta vs tors. theta energy: -21.499 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: 5, replica: 4 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -507.541238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.541238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.541238 (E_RNA) where: Base-Base interactions energy: -278.604 where: short stacking energy: -157.942 Base-Backbone interact. energy: -0.260 local terms energy: -201.677902 where: bonds (distance) C4'-P energy: -51.441 bonds (distance) P-C4' energy: -50.444 flat angles C4'-P-C4' energy: -37.020 flat angles P-C4'-P energy: -31.682 tors. eta vs tors. theta energy: -31.091 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: 6, replica: 6 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -578.416833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.416833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.016833 (E_RNA) where: Base-Base interactions energy: -312.931 where: short stacking energy: -147.451 Base-Backbone interact. energy: -0.576 local terms energy: -187.510514 where: bonds (distance) C4'-P energy: -42.690 bonds (distance) P-C4' energy: -39.934 flat angles C4'-P-C4' energy: -47.867 flat angles P-C4'-P energy: -39.365 tors. eta vs tors. theta energy: -17.655 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: 8 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -440.718671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.718671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.918671 (E_RNA) where: Base-Base interactions energy: -215.063 where: short stacking energy: -131.757 Base-Backbone interact. energy: 0.512 local terms energy: -197.368341 where: bonds (distance) C4'-P energy: -49.256 bonds (distance) P-C4' energy: -46.561 flat angles C4'-P-C4' energy: -46.773 flat angles P-C4'-P energy: -36.285 tors. eta vs tors. theta energy: -18.493 Dist. restrs. and SS energy: -28.800 (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: 5 Temperature: 1.250000 Total energy: -443.269806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.269806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.069806 (E_RNA) where: Base-Base interactions energy: -207.375 where: short stacking energy: -94.986 Base-Backbone interact. energy: 1.555 local terms energy: -185.250538 where: bonds (distance) C4'-P energy: -51.830 bonds (distance) P-C4' energy: -55.749 flat angles C4'-P-C4' energy: -39.011 flat angles P-C4'-P energy: -28.163 tors. eta vs tors. theta energy: -10.497 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: 9, replica: 7 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -383.316385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.316385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.116385 (E_RNA) where: Base-Base interactions energy: -178.144 where: short stacking energy: -68.932 Base-Backbone interact. energy: 1.104 local terms energy: -145.076958 where: bonds (distance) C4'-P energy: -48.784 bonds (distance) P-C4' energy: -37.982 flat angles C4'-P-C4' energy: -47.425 flat angles P-C4'-P energy: -17.521 tors. eta vs tors. theta energy: 6.635 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: 10, replica: 9 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -519.165583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.165583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.765583 (E_RNA) where: Base-Base interactions energy: -280.136 where: short stacking energy: -121.616 Base-Backbone interact. energy: -0.727 local terms energy: -151.902215 where: bonds (distance) C4'-P energy: -38.336 bonds (distance) P-C4' energy: -36.805 flat angles C4'-P-C4' energy: -38.619 flat angles P-C4'-P energy: -29.163 tors. eta vs tors. theta energy: -8.979 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: 2 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -684.808701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.808701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.408701 (E_RNA) where: Base-Base interactions energy: -405.977 where: short stacking energy: -213.218 Base-Backbone interact. energy: -0.066 local terms energy: -264.365865 where: bonds (distance) C4'-P energy: -56.409 bonds (distance) P-C4' energy: -54.433 flat angles C4'-P-C4' energy: -60.850 flat angles P-C4'-P energy: -39.163 tors. eta vs tors. theta energy: -53.510 Dist. restrs. and SS energy: -14.400 (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: -614.417442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.417442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.017442 (E_RNA) where: Base-Base interactions energy: -329.603 where: short stacking energy: -184.068 Base-Backbone interact. energy: -0.768 local terms energy: -233.646176 where: bonds (distance) C4'-P energy: -53.133 bonds (distance) P-C4' energy: -48.997 flat angles C4'-P-C4' energy: -54.924 flat angles P-C4'-P energy: -35.549 tors. eta vs tors. theta energy: -41.044 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: 6 Temperature: 1.000000 Total energy: -641.629730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.629730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.429730 (E_RNA) where: Base-Base interactions energy: -358.515 where: short stacking energy: -151.283 Base-Backbone interact. energy: -1.349 local terms energy: -238.566130 where: bonds (distance) C4'-P energy: -54.837 bonds (distance) P-C4' energy: -56.492 flat angles C4'-P-C4' energy: -51.463 flat angles P-C4'-P energy: -36.124 tors. eta vs tors. theta energy: -39.650 Dist. restrs. and SS energy: -43.200 (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: 6 Temperature: 1.050000 Total energy: -548.446236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.446236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.646236 (E_RNA) where: Base-Base interactions energy: -270.196 where: short stacking energy: -153.877 Base-Backbone interact. energy: -1.035 local terms energy: -230.414652 where: bonds (distance) C4'-P energy: -42.332 bonds (distance) P-C4' energy: -59.285 flat angles C4'-P-C4' energy: -53.234 flat angles P-C4'-P energy: -36.252 tors. eta vs tors. theta energy: -39.311 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: 5, replica: 6 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -643.034768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.034768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.834768 (E_RNA) where: Base-Base interactions energy: -335.077 where: short stacking energy: -161.972 Base-Backbone interact. energy: -0.529 local terms energy: -219.228682 where: bonds (distance) C4'-P energy: -53.609 bonds (distance) P-C4' energy: -56.878 flat angles C4'-P-C4' energy: -54.734 flat angles P-C4'-P energy: -23.919 tors. eta vs tors. theta energy: -30.089 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: 4 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -539.990809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.990809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.190809 (E_RNA) where: Base-Base interactions energy: -302.016 where: short stacking energy: -135.620 Base-Backbone interact. energy: 0.416 local terms energy: -191.591362 where: bonds (distance) C4'-P energy: -56.294 bonds (distance) P-C4' energy: -47.055 flat angles C4'-P-C4' energy: -41.499 flat angles P-C4'-P energy: -32.006 tors. eta vs tors. theta energy: -14.737 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: 7, replica: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -483.893701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.893701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.893701 (E_RNA) where: Base-Base interactions energy: -244.326 where: short stacking energy: -119.952 Base-Backbone interact. energy: -0.423 local terms energy: -185.145225 where: bonds (distance) C4'-P energy: -52.167 bonds (distance) P-C4' energy: -50.251 flat angles C4'-P-C4' energy: -33.006 flat angles P-C4'-P energy: -26.931 tors. eta vs tors. theta energy: -22.791 Dist. restrs. and SS energy: -54.000 (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: 6 Temperature: 1.250000 Total energy: -400.931917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.931917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.731917 (E_RNA) where: Base-Base interactions energy: -201.296 where: short stacking energy: -119.734 Base-Backbone interact. energy: -0.944 local terms energy: -173.491853 where: bonds (distance) C4'-P energy: -50.056 bonds (distance) P-C4' energy: -37.537 flat angles C4'-P-C4' energy: -41.311 flat angles P-C4'-P energy: -24.581 tors. eta vs tors. theta energy: -20.007 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: 9, replica: 9 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -614.977354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.977354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.577354 (E_RNA) where: Base-Base interactions energy: -335.895 where: short stacking energy: -153.252 Base-Backbone interact. energy: -1.381 local terms energy: -191.301197 where: bonds (distance) C4'-P energy: -50.978 bonds (distance) P-C4' energy: -52.635 flat angles C4'-P-C4' energy: -35.890 flat angles P-C4'-P energy: -30.348 tors. eta vs tors. theta energy: -21.450 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: 10, replica: 7 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -434.227035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.227035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.027035 (E_RNA) where: Base-Base interactions energy: -231.344 where: short stacking energy: -83.621 Base-Backbone interact. energy: -1.126 local terms energy: -149.556664 where: bonds (distance) C4'-P energy: -38.958 bonds (distance) P-C4' energy: -40.588 flat angles C4'-P-C4' energy: -43.911 flat angles P-C4'-P energy: -26.044 tors. eta vs tors. theta energy: -0.056 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: 1, replica: 2 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -726.063932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.063932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.663932 (E_RNA) where: Base-Base interactions energy: -444.929 where: short stacking energy: -235.828 Base-Backbone interact. energy: -0.322 local terms energy: -266.413497 where: bonds (distance) C4'-P energy: -58.761 bonds (distance) P-C4' energy: -56.767 flat angles C4'-P-C4' energy: -56.870 flat angles P-C4'-P energy: -35.780 tors. eta vs tors. theta energy: -58.235 Dist. restrs. and SS energy: -14.400 (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: 7 Temperature: 0.950000 Total energy: -699.384728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.384728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.184728 (E_RNA) where: Base-Base interactions energy: -410.340 where: short stacking energy: -194.384 Base-Backbone interact. energy: -0.903 local terms energy: -244.941459 where: bonds (distance) C4'-P energy: -48.915 bonds (distance) P-C4' energy: -54.945 flat angles C4'-P-C4' energy: -54.224 flat angles P-C4'-P energy: -36.728 tors. eta vs tors. theta energy: -50.130 Dist. restrs. and SS energy: -43.200 (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: 7 Temperature: 1.000000 Total energy: -633.670191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.670191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.070191 (E_RNA) where: Base-Base interactions energy: -341.350 where: short stacking energy: -192.891 Base-Backbone interact. energy: -1.185 local terms energy: -242.535379 where: bonds (distance) C4'-P energy: -53.954 bonds (distance) P-C4' energy: -58.785 flat angles C4'-P-C4' energy: -55.946 flat angles P-C4'-P energy: -32.585 tors. eta vs tors. theta energy: -41.265 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: 3 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -543.018022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.018022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.218022 (E_RNA) where: Base-Base interactions energy: -285.949 where: short stacking energy: -150.264 Base-Backbone interact. energy: -1.040 local terms energy: -209.228697 where: bonds (distance) C4'-P energy: -52.270 bonds (distance) P-C4' energy: -55.530 flat angles C4'-P-C4' energy: -47.405 flat angles P-C4'-P energy: -33.831 tors. eta vs tors. theta energy: -20.192 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: 5, replica: 6 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -638.820680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.820680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.020680 (E_RNA) where: Base-Base interactions energy: -350.388 where: short stacking energy: -164.540 Base-Backbone interact. energy: 0.014 local terms energy: -205.647327 where: bonds (distance) C4'-P energy: -55.273 bonds (distance) P-C4' energy: -47.650 flat angles C4'-P-C4' energy: -49.490 flat angles P-C4'-P energy: -28.102 tors. eta vs tors. theta energy: -25.132 Dist. restrs. and SS energy: -82.800 (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: 7 Temperature: 1.150000 Total energy: -570.907915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.907915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.107915 (E_RNA) where: Base-Base interactions energy: -318.797 where: short stacking energy: -140.071 Base-Backbone interact. energy: -0.820 local terms energy: -204.491060 where: bonds (distance) C4'-P energy: -50.263 bonds (distance) P-C4' energy: -45.158 flat angles C4'-P-C4' energy: -57.988 flat angles P-C4'-P energy: -33.935 tors. eta vs tors. theta energy: -17.148 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: 7, replica: 10 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -598.274285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.274285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.274285 (E_RNA) where: Base-Base interactions energy: -343.113 where: short stacking energy: -152.375 Base-Backbone interact. energy: 0.365 local terms energy: -201.526040 where: bonds (distance) C4'-P energy: -52.194 bonds (distance) P-C4' energy: -43.412 flat angles C4'-P-C4' energy: -47.165 flat angles P-C4'-P energy: -36.518 tors. eta vs tors. theta energy: -22.237 Dist. restrs. and SS energy: -54.000 (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: 7 Temperature: 1.250000 Total energy: -626.228368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.228368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.028368 (E_RNA) where: Base-Base interactions energy: -348.860 where: short stacking energy: -155.514 Base-Backbone interact. energy: -1.766 local terms energy: -196.402100 where: bonds (distance) C4'-P energy: -38.698 bonds (distance) P-C4' energy: -50.849 flat angles C4'-P-C4' energy: -50.323 flat angles P-C4'-P energy: -32.177 tors. eta vs tors. theta energy: -24.355 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: 8 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -392.084873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.084873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.884873 (E_RNA) where: Base-Base interactions energy: -185.504 where: short stacking energy: -96.568 Base-Backbone interact. energy: 1.516 local terms energy: -182.897530 where: bonds (distance) C4'-P energy: -56.317 bonds (distance) P-C4' energy: -43.759 flat angles C4'-P-C4' energy: -47.941 flat angles P-C4'-P energy: -20.701 tors. eta vs tors. theta energy: -14.180 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: 10, replica: 7 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -424.765143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.765143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.365143 (E_RNA) where: Base-Base interactions energy: -210.391 where: short stacking energy: -122.580 Base-Backbone interact. energy: -3.240 local terms energy: -160.733841 where: bonds (distance) C4'-P energy: -39.212 bonds (distance) P-C4' energy: -39.437 flat angles C4'-P-C4' energy: -45.205 flat angles P-C4'-P energy: -26.066 tors. eta vs tors. theta energy: -10.814 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: 1, replica: 2 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -750.279528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.279528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.279528 (E_RNA) where: Base-Base interactions energy: -465.224 where: short stacking energy: -224.702 Base-Backbone interact. energy: -0.899 local terms energy: -257.156196 where: bonds (distance) C4'-P energy: -60.802 bonds (distance) P-C4' energy: -61.054 flat angles C4'-P-C4' energy: -60.306 flat angles P-C4'-P energy: -31.520 tors. eta vs tors. theta energy: -43.474 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: 2, replica: 5 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -704.127347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.127347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.927347 (E_RNA) where: Base-Base interactions energy: -409.019 where: short stacking energy: -202.139 Base-Backbone interact. energy: -0.933 local terms energy: -250.975818 where: bonds (distance) C4'-P energy: -54.297 bonds (distance) P-C4' energy: -46.037 flat angles C4'-P-C4' energy: -58.222 flat angles P-C4'-P energy: -39.262 tors. eta vs tors. theta energy: -53.159 Dist. restrs. and SS energy: -43.200 (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: 8 Temperature: 1.000000 Total energy: -670.744800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.744800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.144800 (E_RNA) where: Base-Base interactions energy: -396.860 where: short stacking energy: -186.993 Base-Backbone interact. energy: 1.706 local terms energy: -217.991045 where: bonds (distance) C4'-P energy: -47.868 bonds (distance) P-C4' energy: -47.951 flat angles C4'-P-C4' energy: -49.190 flat angles P-C4'-P energy: -37.761 tors. eta vs tors. theta energy: -35.221 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: 4, replica: 3 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -540.738137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.738137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.338137 (E_RNA) where: Base-Base interactions energy: -263.183 where: short stacking energy: -144.693 Base-Backbone interact. energy: -1.031 local terms energy: -226.124012 where: bonds (distance) C4'-P energy: -51.052 bonds (distance) P-C4' energy: -49.139 flat angles C4'-P-C4' energy: -56.045 flat angles P-C4'-P energy: -37.653 tors. eta vs tors. theta energy: -32.236 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: 5, replica: 6 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -658.130556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.130556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.330556 (E_RNA) where: Base-Base interactions energy: -368.284 where: short stacking energy: -165.613 Base-Backbone interact. energy: 2.489 local terms energy: -209.535016 where: bonds (distance) C4'-P energy: -38.871 bonds (distance) P-C4' energy: -54.730 flat angles C4'-P-C4' energy: -49.000 flat angles P-C4'-P energy: -34.286 tors. eta vs tors. theta energy: -32.647 Dist. restrs. and SS energy: -82.800 (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: 8 Temperature: 1.150000 Total energy: -637.746459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.746459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.146459 (E_RNA) where: Base-Base interactions energy: -392.706 where: short stacking energy: -160.152 Base-Backbone interact. energy: -0.928 local terms energy: -195.512148 where: bonds (distance) C4'-P energy: -41.443 bonds (distance) P-C4' energy: -45.876 flat angles C4'-P-C4' energy: -47.281 flat angles P-C4'-P energy: -28.264 tors. eta vs tors. theta energy: -32.648 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: 7, replica: 10 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -561.219662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.219662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.219662 (E_RNA) where: Base-Base interactions energy: -323.473 where: short stacking energy: -150.282 Base-Backbone interact. energy: -0.034 local terms energy: -183.712642 where: bonds (distance) C4'-P energy: -42.923 bonds (distance) P-C4' energy: -42.919 flat angles C4'-P-C4' energy: -53.378 flat angles P-C4'-P energy: -25.969 tors. eta vs tors. theta energy: -18.523 Dist. restrs. and SS energy: -54.000 (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: 8 Temperature: 1.250000 Total energy: -610.930192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.930192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.530192 (E_RNA) where: Base-Base interactions energy: -318.071 where: short stacking energy: -142.806 Base-Backbone interact. energy: -1.369 local terms energy: -205.090176 where: bonds (distance) C4'-P energy: -46.404 bonds (distance) P-C4' energy: -52.369 flat angles C4'-P-C4' energy: -41.057 flat angles P-C4'-P energy: -31.986 tors. eta vs tors. theta energy: -33.274 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: 9, replica: 7 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -502.950465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.950465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.550465 (E_RNA) where: Base-Base interactions energy: -260.875 where: short stacking energy: -123.776 Base-Backbone interact. energy: 1.386 local terms energy: -175.061346 where: bonds (distance) C4'-P energy: -42.949 bonds (distance) P-C4' energy: -39.534 flat angles C4'-P-C4' energy: -45.492 flat angles P-C4'-P energy: -30.259 tors. eta vs tors. theta energy: -16.827 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: 8 Temperature: 1.350000 Total energy: -348.656931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.656931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.256931 (E_RNA) where: Base-Base interactions energy: -160.295 where: short stacking energy: -77.955 Base-Backbone interact. energy: -1.710 local terms energy: -145.251989 where: bonds (distance) C4'-P energy: -28.879 bonds (distance) P-C4' energy: -51.246 flat angles C4'-P-C4' energy: -37.702 flat angles P-C4'-P energy: -30.236 tors. eta vs tors. theta energy: 2.812 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: 1, replica: 2 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -769.566944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.566944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.566944 (E_RNA) where: Base-Base interactions energy: -482.777 where: short stacking energy: -225.076 Base-Backbone interact. energy: 0.044 local terms energy: -259.834244 where: bonds (distance) C4'-P energy: -59.999 bonds (distance) P-C4' energy: -55.281 flat angles C4'-P-C4' energy: -54.755 flat angles P-C4'-P energy: -38.409 tors. eta vs tors. theta energy: -51.390 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: 2, replica: 5 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -707.181206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.181206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.781206 (E_RNA) where: Base-Base interactions energy: -407.916 where: short stacking energy: -203.291 Base-Backbone interact. energy: -0.661 local terms energy: -257.204784 where: bonds (distance) C4'-P energy: -52.580 bonds (distance) P-C4' energy: -50.618 flat angles C4'-P-C4' energy: -60.710 flat angles P-C4'-P energy: -36.893 tors. eta vs tors. theta energy: -56.404 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: 3, replica: 1 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -705.884959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.884959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.284959 (E_RNA) where: Base-Base interactions energy: -410.949 where: short stacking energy: -184.035 Base-Backbone interact. energy: -1.034 local terms energy: -236.302403 where: bonds (distance) C4'-P energy: -48.974 bonds (distance) P-C4' energy: -55.914 flat angles C4'-P-C4' energy: -54.583 flat angles P-C4'-P energy: -39.219 tors. eta vs tors. theta energy: -37.613 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: 4, replica: 6 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -680.552349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.552349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.752349 (E_RNA) where: Base-Base interactions energy: -370.881 where: short stacking energy: -153.109 Base-Backbone interact. energy: -2.387 local terms energy: -224.484349 where: bonds (distance) C4'-P energy: -51.310 bonds (distance) P-C4' energy: -52.072 flat angles C4'-P-C4' energy: -54.276 flat angles P-C4'-P energy: -34.323 tors. eta vs tors. theta energy: -32.503 Dist. restrs. and SS energy: -82.800 (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: -510.117111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.117111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.517111 (E_RNA) where: Base-Base interactions energy: -270.932 where: short stacking energy: -143.506 Base-Backbone interact. energy: -0.823 local terms energy: -189.762436 where: bonds (distance) C4'-P energy: -40.031 bonds (distance) P-C4' energy: -59.120 flat angles C4'-P-C4' energy: -45.523 flat angles P-C4'-P energy: -20.013 tors. eta vs tors. theta energy: -25.075 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: 6, replica: 4 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -692.077202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.077202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.877202 (E_RNA) where: Base-Base interactions energy: -427.416 where: short stacking energy: -191.113 Base-Backbone interact. energy: -0.243 local terms energy: -212.218362 where: bonds (distance) C4'-P energy: -50.159 bonds (distance) P-C4' energy: -51.877 flat angles C4'-P-C4' energy: -43.102 flat angles P-C4'-P energy: -27.911 tors. eta vs tors. theta energy: -39.169 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: 7, replica: 10 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -598.806390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.806390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.206390 (E_RNA) where: Base-Base interactions energy: -335.683 where: short stacking energy: -152.199 Base-Backbone interact. energy: -0.620 local terms energy: -195.903805 where: bonds (distance) C4'-P energy: -41.070 bonds (distance) P-C4' energy: -54.577 flat angles C4'-P-C4' energy: -36.456 flat angles P-C4'-P energy: -37.198 tors. eta vs tors. theta energy: -26.602 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: 8, replica: 9 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -618.255950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.255950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.855950 (E_RNA) where: Base-Base interactions energy: -334.581 where: short stacking energy: -156.569 Base-Backbone interact. energy: -0.275 local terms energy: -197.000241 where: bonds (distance) C4'-P energy: -41.903 bonds (distance) P-C4' energy: -51.583 flat angles C4'-P-C4' energy: -43.334 flat angles P-C4'-P energy: -24.125 tors. eta vs tors. theta energy: -36.055 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: 9, replica: 7 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -458.444503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.444503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.844503 (E_RNA) where: Base-Base interactions energy: -221.800 where: short stacking energy: -96.906 Base-Backbone interact. energy: -0.852 local terms energy: -169.192799 where: bonds (distance) C4'-P energy: -40.439 bonds (distance) P-C4' energy: -52.876 flat angles C4'-P-C4' energy: -34.208 flat angles P-C4'-P energy: -24.159 tors. eta vs tors. theta energy: -17.510 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: 10, replica: 8 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -359.089295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.089295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.889295 (E_RNA) where: Base-Base interactions energy: -174.514 where: short stacking energy: -94.464 Base-Backbone interact. energy: 1.930 local terms energy: -143.305244 where: bonds (distance) C4'-P energy: -37.058 bonds (distance) P-C4' energy: -49.033 flat angles C4'-P-C4' energy: -42.948 flat angles P-C4'-P energy: -16.910 tors. eta vs tors. theta energy: 2.644 Dist. restrs. and SS energy: -43.200 (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: 10 Temperature: 0.900000 Total energy: -806.621118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.621118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.221118 (E_RNA) where: Base-Base interactions energy: -502.386 where: short stacking energy: -222.890 Base-Backbone interact. energy: -0.314 local terms energy: -271.520973 where: bonds (distance) C4'-P energy: -52.902 bonds (distance) P-C4' energy: -59.632 flat angles C4'-P-C4' energy: -57.514 flat angles P-C4'-P energy: -40.021 tors. eta vs tors. theta energy: -61.452 Dist. restrs. and SS energy: -32.400 (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: 10 Temperature: 0.950000 Total energy: -698.768616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.768616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.568616 (E_RNA) where: Base-Base interactions energy: -406.319 where: short stacking energy: -214.852 Base-Backbone interact. energy: -2.035 local terms energy: -247.214690 where: bonds (distance) C4'-P energy: -52.618 bonds (distance) P-C4' energy: -58.523 flat angles C4'-P-C4' energy: -48.794 flat angles P-C4'-P energy: -32.726 tors. eta vs tors. theta energy: -54.554 Dist. restrs. and SS energy: -43.200 (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: 10 Temperature: 1.000000 Total energy: -714.092351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.092351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.292351 (E_RNA) where: Base-Base interactions energy: -425.859 where: short stacking energy: -210.419 Base-Backbone interact. energy: -0.034 local terms energy: -232.399246 where: bonds (distance) C4'-P energy: -46.869 bonds (distance) P-C4' energy: -45.608 flat angles C4'-P-C4' energy: -55.450 flat angles P-C4'-P energy: -34.995 tors. eta vs tors. theta energy: -49.477 Dist. restrs. and SS energy: -55.800 (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: 10 Temperature: 1.050000 Total energy: -733.656887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.656887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.656887 (E_RNA) where: Base-Base interactions energy: -410.141 where: short stacking energy: -186.668 Base-Backbone interact. energy: 0.693 local terms energy: -234.208732 where: bonds (distance) C4'-P energy: -55.040 bonds (distance) P-C4' energy: -50.837 flat angles C4'-P-C4' energy: -55.780 flat angles P-C4'-P energy: -30.527 tors. eta vs tors. theta energy: -42.025 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: 5, replica: 4 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -719.258029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.258029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.658029 (E_RNA) where: Base-Base interactions energy: -426.532 where: short stacking energy: -196.473 Base-Backbone interact. energy: 1.090 local terms energy: -236.216289 where: bonds (distance) C4'-P energy: -42.669 bonds (distance) P-C4' energy: -56.298 flat angles C4'-P-C4' energy: -52.932 flat angles P-C4'-P energy: -45.751 tors. eta vs tors. theta energy: -38.566 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: 6, replica: 3 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -489.139253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.139253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.939253 (E_RNA) where: Base-Base interactions energy: -262.786 where: short stacking energy: -136.070 Base-Backbone interact. energy: 0.409 local terms energy: -183.562215 where: bonds (distance) C4'-P energy: -49.580 bonds (distance) P-C4' energy: -50.759 flat angles C4'-P-C4' energy: -43.895 flat angles P-C4'-P energy: -18.875 tors. eta vs tors. theta energy: -20.453 Dist. restrs. and SS energy: -43.200 (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: 10 Temperature: 1.200000 Total energy: -667.163658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.163658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.563658 (E_RNA) where: Base-Base interactions energy: -388.653 where: short stacking energy: -167.043 Base-Backbone interact. energy: 1.889 local terms energy: -186.799197 where: bonds (distance) C4'-P energy: -53.577 bonds (distance) P-C4' energy: -37.985 flat angles C4'-P-C4' energy: -55.436 flat angles P-C4'-P energy: -18.938 tors. eta vs tors. theta energy: -20.862 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: 8, replica: 10 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -558.839000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.839000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.439000 (E_RNA) where: Base-Base interactions energy: -313.575 where: short stacking energy: -130.994 Base-Backbone interact. energy: 0.481 local terms energy: -177.345353 where: bonds (distance) C4'-P energy: -40.813 bonds (distance) P-C4' energy: -45.438 flat angles C4'-P-C4' energy: -44.605 flat angles P-C4'-P energy: -27.696 tors. eta vs tors. theta energy: -18.794 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: 7 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -566.984694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.984694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.784694 (E_RNA) where: Base-Base interactions energy: -293.095 where: short stacking energy: -122.057 Base-Backbone interact. energy: -1.448 local terms energy: -175.241744 where: bonds (distance) C4'-P energy: -30.617 bonds (distance) P-C4' energy: -46.314 flat angles C4'-P-C4' energy: -44.926 flat angles P-C4'-P energy: -34.252 tors. eta vs tors. theta energy: -19.133 Dist. restrs. and SS energy: -97.200 (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: 10 Temperature: 1.350000 Total energy: -371.991008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.991008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.591008 (E_RNA) where: Base-Base interactions energy: -167.545 where: short stacking energy: -102.251 Base-Backbone interact. energy: 1.468 local terms energy: -164.514170 where: bonds (distance) C4'-P energy: -45.858 bonds (distance) P-C4' energy: -47.813 flat angles C4'-P-C4' energy: -25.679 flat angles P-C4'-P energy: -32.631 tors. eta vs tors. theta energy: -12.533 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: 1, replica: 2 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -819.659194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.659194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.659194 (E_RNA) where: Base-Base interactions energy: -510.643 where: short stacking energy: -254.470 Base-Backbone interact. energy: -1.393 local terms energy: -271.622586 where: bonds (distance) C4'-P energy: -58.270 bonds (distance) P-C4' energy: -52.846 flat angles C4'-P-C4' energy: -54.919 flat angles P-C4'-P energy: -43.686 tors. eta vs tors. theta energy: -61.901 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: 1 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -785.684039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.684039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.884039 (E_RNA) where: Base-Base interactions energy: -466.323 where: short stacking energy: -220.027 Base-Backbone interact. energy: -1.028 local terms energy: -262.533015 where: bonds (distance) C4'-P energy: -53.146 bonds (distance) P-C4' energy: -52.806 flat angles C4'-P-C4' energy: -57.963 flat angles P-C4'-P energy: -42.283 tors. eta vs tors. theta energy: -56.335 Dist. restrs. and SS energy: -55.800 (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: 5 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -668.785180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.785180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.585180 (E_RNA) where: Base-Base interactions energy: -385.373 where: short stacking energy: -185.121 Base-Backbone interact. energy: -2.015 local terms energy: -238.196940 where: bonds (distance) C4'-P energy: -52.016 bonds (distance) P-C4' energy: -52.945 flat angles C4'-P-C4' energy: -54.331 flat angles P-C4'-P energy: -31.540 tors. eta vs tors. theta energy: -47.365 Dist. restrs. and SS energy: -43.200 (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: 11 Temperature: 1.050000 Total energy: -755.982253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.982253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.382253 (E_RNA) where: Base-Base interactions energy: -416.926 where: short stacking energy: -186.810 Base-Backbone interact. energy: 2.647 local terms energy: -248.103191 where: bonds (distance) C4'-P energy: -57.244 bonds (distance) P-C4' energy: -54.329 flat angles C4'-P-C4' energy: -51.017 flat angles P-C4'-P energy: -34.434 tors. eta vs tors. theta energy: -51.078 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: 5, replica: 4 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -730.663174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.663174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.063174 (E_RNA) where: Base-Base interactions energy: -462.656 where: short stacking energy: -194.605 Base-Backbone interact. energy: -2.588 local terms energy: -207.819117 where: bonds (distance) C4'-P energy: -49.494 bonds (distance) P-C4' energy: -39.268 flat angles C4'-P-C4' energy: -52.575 flat angles P-C4'-P energy: -24.016 tors. eta vs tors. theta energy: -42.466 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: 6, replica: 9 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -724.022513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.022513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.422513 (E_RNA) where: Base-Base interactions energy: -403.135 where: short stacking energy: -180.958 Base-Backbone interact. energy: -0.850 local terms energy: -226.437081 where: bonds (distance) C4'-P energy: -50.721 bonds (distance) P-C4' energy: -51.627 flat angles C4'-P-C4' energy: -51.928 flat angles P-C4'-P energy: -24.662 tors. eta vs tors. theta energy: -47.499 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: 7, replica: 3 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -423.830267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.830267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.630267 (E_RNA) where: Base-Base interactions energy: -197.471 where: short stacking energy: -109.177 Base-Backbone interact. energy: -0.861 local terms energy: -182.297584 where: bonds (distance) C4'-P energy: -54.152 bonds (distance) P-C4' energy: -45.956 flat angles C4'-P-C4' energy: -48.964 flat angles P-C4'-P energy: -18.779 tors. eta vs tors. theta energy: -14.446 Dist. restrs. and SS energy: -43.200 (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: 11 Temperature: 1.250000 Total energy: -643.208304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.208304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.208304 (E_RNA) where: Base-Base interactions energy: -327.817 where: short stacking energy: -146.922 Base-Backbone interact. energy: -0.157 local terms energy: -216.234563 where: bonds (distance) C4'-P energy: -48.453 bonds (distance) P-C4' energy: -61.006 flat angles C4'-P-C4' energy: -43.299 flat angles P-C4'-P energy: -32.809 tors. eta vs tors. theta energy: -30.667 Dist. restrs. and SS energy: -99.000 (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: 11 Temperature: 1.300000 Total energy: -526.762788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.762788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.562788 (E_RNA) where: Base-Base interactions energy: -282.949 where: short stacking energy: -133.405 Base-Backbone interact. energy: 0.180 local terms energy: -182.794513 where: bonds (distance) C4'-P energy: -36.446 bonds (distance) P-C4' energy: -53.527 flat angles C4'-P-C4' energy: -41.492 flat angles P-C4'-P energy: -31.253 tors. eta vs tors. theta energy: -20.077 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: 10, replica: 8 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -451.463494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.463494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.463494 (E_RNA) where: Base-Base interactions energy: -215.238 where: short stacking energy: -97.970 Base-Backbone interact. energy: -1.890 local terms energy: -162.335122 where: bonds (distance) C4'-P energy: -44.179 bonds (distance) P-C4' energy: -49.109 flat angles C4'-P-C4' energy: -41.949 flat angles P-C4'-P energy: -19.114 tors. eta vs tors. theta energy: -7.984 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: 1, replica: 1 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -820.598515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.598515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.798515 (E_RNA) where: Base-Base interactions energy: -505.094 where: short stacking energy: -233.402 Base-Backbone interact. energy: -0.355 local terms energy: -259.349844 where: bonds (distance) C4'-P energy: -52.860 bonds (distance) P-C4' energy: -55.857 flat angles C4'-P-C4' energy: -53.461 flat angles P-C4'-P energy: -38.969 tors. eta vs tors. theta energy: -58.204 Dist. restrs. and SS energy: -55.800 (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: 2 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -774.580068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.580068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.380068 (E_RNA) where: Base-Base interactions energy: -491.958 where: short stacking energy: -229.385 Base-Backbone interact. energy: -2.197 local terms energy: -246.225524 where: bonds (distance) C4'-P energy: -47.934 bonds (distance) P-C4' energy: -52.273 flat angles C4'-P-C4' energy: -55.114 flat angles P-C4'-P energy: -33.321 tors. eta vs tors. theta energy: -57.584 Dist. restrs. and SS energy: -34.200 (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: 12 Temperature: 1.000000 Total energy: -812.988665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.988665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.388665 (E_RNA) where: Base-Base interactions energy: -469.180 where: short stacking energy: -215.779 Base-Backbone interact. energy: 2.161 local terms energy: -252.369705 where: bonds (distance) C4'-P energy: -47.083 bonds (distance) P-C4' energy: -57.637 flat angles C4'-P-C4' energy: -50.557 flat angles P-C4'-P energy: -44.027 tors. eta vs tors. theta energy: -53.065 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: 4, replica: 5 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -659.283584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.283584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.083584 (E_RNA) where: Base-Base interactions energy: -406.740 where: short stacking energy: -181.896 Base-Backbone interact. energy: 1.351 local terms energy: -210.695537 where: bonds (distance) C4'-P energy: -45.240 bonds (distance) P-C4' energy: -52.552 flat angles C4'-P-C4' energy: -40.897 flat angles P-C4'-P energy: -39.090 tors. eta vs tors. theta energy: -32.917 Dist. restrs. and SS energy: -43.200 (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: 12 Temperature: 1.100000 Total energy: -732.354915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.354915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.554915 (E_RNA) where: Base-Base interactions energy: -412.447 where: short stacking energy: -187.462 Base-Backbone interact. energy: -0.596 local terms energy: -227.512529 where: bonds (distance) C4'-P energy: -46.781 bonds (distance) P-C4' energy: -48.056 flat angles C4'-P-C4' energy: -45.729 flat angles P-C4'-P energy: -42.582 tors. eta vs tors. theta energy: -44.364 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: 6, replica: 4 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -729.440870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.440870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.440870 (E_RNA) where: Base-Base interactions energy: -447.295 where: short stacking energy: -177.447 Base-Backbone interact. energy: -1.462 local terms energy: -208.684712 where: bonds (distance) C4'-P energy: -40.279 bonds (distance) P-C4' energy: -46.722 flat angles C4'-P-C4' energy: -53.077 flat angles P-C4'-P energy: -28.675 tors. eta vs tors. theta energy: -39.932 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: 7, replica: 7 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -649.177219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.177219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.577219 (E_RNA) where: Base-Base interactions energy: -333.385 where: short stacking energy: -150.753 Base-Backbone interact. energy: -0.983 local terms energy: -212.209856 where: bonds (distance) C4'-P energy: -51.262 bonds (distance) P-C4' energy: -50.588 flat angles C4'-P-C4' energy: -41.110 flat angles P-C4'-P energy: -38.398 tors. eta vs tors. theta energy: -30.853 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: 8, replica: 3 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -432.759012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.759012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.959012 (E_RNA) where: Base-Base interactions energy: -207.114 where: short stacking energy: -94.581 Base-Backbone interact. energy: -1.119 local terms energy: -168.726286 where: bonds (distance) C4'-P energy: -41.962 bonds (distance) P-C4' energy: -47.392 flat angles C4'-P-C4' energy: -43.071 flat angles P-C4'-P energy: -26.010 tors. eta vs tors. theta energy: -10.290 Dist. restrs. and SS energy: -55.800 (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: 12 Temperature: 1.300000 Total energy: -512.921445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.921445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.921445 (E_RNA) where: Base-Base interactions energy: -274.134 where: short stacking energy: -116.147 Base-Backbone interact. energy: -1.285 local terms energy: -165.502237 where: bonds (distance) C4'-P energy: -34.999 bonds (distance) P-C4' energy: -43.791 flat angles C4'-P-C4' energy: -42.880 flat angles P-C4'-P energy: -28.916 tors. eta vs tors. theta energy: -14.917 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: 10, replica: 8 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -499.229993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.229993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.029993 (E_RNA) where: Base-Base interactions energy: -267.689 where: short stacking energy: -123.797 Base-Backbone interact. energy: 3.265 local terms energy: -164.606749 where: bonds (distance) C4'-P energy: -38.852 bonds (distance) P-C4' energy: -40.265 flat angles C4'-P-C4' energy: -43.656 flat angles P-C4'-P energy: -27.731 tors. eta vs tors. theta energy: -14.102 Dist. restrs. and SS energy: -70.200 (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: 13 Temperature: 0.900000 Total energy: -862.994321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.994321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.394321 (E_RNA) where: Base-Base interactions energy: -545.307 where: short stacking energy: -232.837 Base-Backbone interact. energy: -0.401 local terms energy: -259.686260 where: bonds (distance) C4'-P energy: -48.359 bonds (distance) P-C4' energy: -57.673 flat angles C4'-P-C4' energy: -61.239 flat angles P-C4'-P energy: -33.531 tors. eta vs tors. theta energy: -58.885 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: 2, replica: 6 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -864.602989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.602989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.002989 (E_RNA) where: Base-Base interactions energy: -495.777 where: short stacking energy: -227.958 Base-Backbone interact. energy: 0.559 local terms energy: -275.784747 where: bonds (distance) C4'-P energy: -54.876 bonds (distance) P-C4' energy: -56.236 flat angles C4'-P-C4' energy: -52.221 flat angles P-C4'-P energy: -44.440 tors. eta vs tors. theta energy: -68.011 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: 3, replica: 2 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -759.963861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.963861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.563861 (E_RNA) where: Base-Base interactions energy: -472.642 where: short stacking energy: -204.751 Base-Backbone interact. energy: -0.816 local terms energy: -254.105644 where: bonds (distance) C4'-P energy: -50.511 bonds (distance) P-C4' energy: -54.289 flat angles C4'-P-C4' energy: -52.193 flat angles P-C4'-P energy: -41.538 tors. eta vs tors. theta energy: -55.575 Dist. restrs. and SS energy: -32.400 (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: 13 Temperature: 1.050000 Total energy: -777.500135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.500135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.900135 (E_RNA) where: Base-Base interactions energy: -434.092 where: short stacking energy: -206.820 Base-Backbone interact. energy: -0.912 local terms energy: -248.896625 where: bonds (distance) C4'-P energy: -58.042 bonds (distance) P-C4' energy: -52.255 flat angles C4'-P-C4' energy: -64.724 flat angles P-C4'-P energy: -21.695 tors. eta vs tors. theta energy: -52.180 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: 5, replica: 5 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -613.096991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.096991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.896991 (E_RNA) where: Base-Base interactions energy: -354.794 where: short stacking energy: -189.493 Base-Backbone interact. energy: -0.761 local terms energy: -214.341948 where: bonds (distance) C4'-P energy: -42.370 bonds (distance) P-C4' energy: -54.597 flat angles C4'-P-C4' energy: -39.429 flat angles P-C4'-P energy: -37.309 tors. eta vs tors. theta energy: -40.637 Dist. restrs. and SS energy: -43.200 (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: 13 Temperature: 1.150000 Total energy: -764.948466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.948466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.148466 (E_RNA) where: Base-Base interactions energy: -481.641 where: short stacking energy: -190.849 Base-Backbone interact. energy: -0.062 local terms energy: -218.445857 where: bonds (distance) C4'-P energy: -45.467 bonds (distance) P-C4' energy: -51.327 flat angles C4'-P-C4' energy: -43.270 flat angles P-C4'-P energy: -27.409 tors. eta vs tors. theta energy: -50.972 Dist. restrs. and SS energy: -64.800 (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: 13 Temperature: 1.200000 Total energy: -664.421747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.421747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.421747 (E_RNA) where: Base-Base interactions energy: -355.728 where: short stacking energy: -155.052 Base-Backbone interact. energy: -2.362 local terms energy: -198.331187 where: bonds (distance) C4'-P energy: -46.991 bonds (distance) P-C4' energy: -45.933 flat angles C4'-P-C4' energy: -41.934 flat angles P-C4'-P energy: -39.279 tors. eta vs tors. theta energy: -24.193 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: 13 Temperature: 1.250000 Total energy: -609.694175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.694175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.094175 (E_RNA) where: Base-Base interactions energy: -329.499 where: short stacking energy: -123.161 Base-Backbone interact. energy: 1.206 local terms energy: -187.801762 where: bonds (distance) C4'-P energy: -52.772 bonds (distance) P-C4' energy: -46.161 flat angles C4'-P-C4' energy: -40.687 flat angles P-C4'-P energy: -29.834 tors. eta vs tors. theta energy: -18.348 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: 9, replica: 3 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -440.415576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.415576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.015576 (E_RNA) where: Base-Base interactions energy: -217.430 where: short stacking energy: -107.411 Base-Backbone interact. energy: 1.544 local terms energy: -174.129208 where: bonds (distance) C4'-P energy: -50.169 bonds (distance) P-C4' energy: -43.400 flat angles C4'-P-C4' energy: -43.554 flat angles P-C4'-P energy: -25.579 tors. eta vs tors. theta energy: -11.427 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: 10, replica: 8 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -471.852926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.852926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.652926 (E_RNA) where: Base-Base interactions energy: -252.018 where: short stacking energy: -97.013 Base-Backbone interact. energy: -1.602 local terms energy: -139.033062 where: bonds (distance) C4'-P energy: -43.776 bonds (distance) P-C4' energy: -31.540 flat angles C4'-P-C4' energy: -36.450 flat angles P-C4'-P energy: -23.181 tors. eta vs tors. theta energy: -4.086 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: 1, replica: 6 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -896.854615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.854615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.254615 (E_RNA) where: Base-Base interactions energy: -529.227 where: short stacking energy: -260.555 Base-Backbone interact. energy: -1.388 local terms energy: -272.639814 where: bonds (distance) C4'-P energy: -52.484 bonds (distance) P-C4' energy: -50.119 flat angles C4'-P-C4' energy: -56.766 flat angles P-C4'-P energy: -42.410 tors. eta vs tors. theta energy: -70.861 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: 2, replica: 1 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -838.607954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.607954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.007954 (E_RNA) where: Base-Base interactions energy: -527.301 where: short stacking energy: -228.398 Base-Backbone interact. energy: -1.754 local terms energy: -251.952565 where: bonds (distance) C4'-P energy: -48.434 bonds (distance) P-C4' energy: -49.153 flat angles C4'-P-C4' energy: -60.011 flat angles P-C4'-P energy: -31.616 tors. eta vs tors. theta energy: -62.738 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: 3, replica: 2 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -771.486394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.486394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.286394 (E_RNA) where: Base-Base interactions energy: -487.489 where: short stacking energy: -201.493 Base-Backbone interact. energy: 0.973 local terms energy: -250.770733 where: bonds (distance) C4'-P energy: -51.375 bonds (distance) P-C4' energy: -49.690 flat angles C4'-P-C4' energy: -61.495 flat angles P-C4'-P energy: -35.054 tors. eta vs tors. theta energy: -53.157 Dist. restrs. and SS energy: -34.200 (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: 14 Temperature: 1.050000 Total energy: -769.621586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.621586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.021586 (E_RNA) where: Base-Base interactions energy: -427.863 where: short stacking energy: -182.919 Base-Backbone interact. energy: -2.210 local terms energy: -245.948328 where: bonds (distance) C4'-P energy: -55.378 bonds (distance) P-C4' energy: -54.907 flat angles C4'-P-C4' energy: -63.117 flat angles P-C4'-P energy: -27.593 tors. eta vs tors. theta energy: -44.954 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: 5, replica: 4 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -798.254838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.254838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.254838 (E_RNA) where: Base-Base interactions energy: -490.097 where: short stacking energy: -192.090 Base-Backbone interact. energy: -1.221 local terms energy: -243.937027 where: bonds (distance) C4'-P energy: -45.894 bonds (distance) P-C4' energy: -56.848 flat angles C4'-P-C4' energy: -56.635 flat angles P-C4'-P energy: -30.769 tors. eta vs tors. theta energy: -53.791 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: 6, replica: 5 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -553.253229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.253229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.653229 (E_RNA) where: Base-Base interactions energy: -296.273 where: short stacking energy: -142.847 Base-Backbone interact. energy: -1.803 local terms energy: -197.577099 where: bonds (distance) C4'-P energy: -50.791 bonds (distance) P-C4' energy: -37.918 flat angles C4'-P-C4' energy: -48.744 flat angles P-C4'-P energy: -37.289 tors. eta vs tors. theta energy: -22.835 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: 7, replica: 10 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -671.250223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.250223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.050223 (E_RNA) where: Base-Base interactions energy: -362.278 where: short stacking energy: -134.073 Base-Backbone interact. energy: -0.386 local terms energy: -202.385802 where: bonds (distance) C4'-P energy: -45.862 bonds (distance) P-C4' energy: -48.823 flat angles C4'-P-C4' energy: -43.573 flat angles P-C4'-P energy: -39.713 tors. eta vs tors. theta energy: -24.415 Dist. restrs. and SS energy: -106.200 (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: 14 Temperature: 1.250000 Total energy: -658.466444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.466444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.666444 (E_RNA) where: Base-Base interactions energy: -346.932 where: short stacking energy: -130.081 Base-Backbone interact. energy: 1.369 local terms energy: -194.103327 where: bonds (distance) C4'-P energy: -47.958 bonds (distance) P-C4' energy: -37.398 flat angles C4'-P-C4' energy: -51.968 flat angles P-C4'-P energy: -27.393 tors. eta vs tors. theta energy: -29.386 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: 9, replica: 8 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -518.508686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.508686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.708686 (E_RNA) where: Base-Base interactions energy: -286.944 where: short stacking energy: -135.019 Base-Backbone interact. energy: -0.031 local terms energy: -157.733398 where: bonds (distance) C4'-P energy: -44.423 bonds (distance) P-C4' energy: -39.141 flat angles C4'-P-C4' energy: -44.037 flat angles P-C4'-P energy: -24.941 tors. eta vs tors. theta energy: -5.191 Dist. restrs. and SS energy: -73.800 (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: 14 Temperature: 1.350000 Total energy: -390.685672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.685672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.885672 (E_RNA) where: Base-Base interactions energy: -172.573 where: short stacking energy: -88.540 Base-Backbone interact. energy: 1.278 local terms energy: -163.590840 where: bonds (distance) C4'-P energy: -34.679 bonds (distance) P-C4' energy: -52.537 flat angles C4'-P-C4' energy: -35.533 flat angles P-C4'-P energy: -19.730 tors. eta vs tors. theta energy: -21.112 Dist. restrs. and SS energy: -55.800 (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: 6 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -897.097698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.097698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.097698 (E_RNA) where: Base-Base interactions energy: -534.517 where: short stacking energy: -246.783 Base-Backbone interact. energy: -0.239 local terms energy: -272.342411 where: bonds (distance) C4'-P energy: -58.409 bonds (distance) P-C4' energy: -58.126 flat angles C4'-P-C4' energy: -57.289 flat angles P-C4'-P energy: -30.943 tors. eta vs tors. theta energy: -67.575 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: 2, replica: 2 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -803.760286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.760286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.760286 (E_RNA) where: Base-Base interactions energy: -509.103 where: short stacking energy: -239.690 Base-Backbone interact. energy: -0.471 local terms energy: -258.186027 where: bonds (distance) C4'-P energy: -41.430 bonds (distance) P-C4' energy: -52.619 flat angles C4'-P-C4' energy: -59.345 flat angles P-C4'-P energy: -40.383 tors. eta vs tors. theta energy: -64.409 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: 3, replica: 1 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -828.887813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.887813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.287813 (E_RNA) where: Base-Base interactions energy: -497.559 where: short stacking energy: -217.315 Base-Backbone interact. energy: -0.401 local terms energy: -273.328037 where: bonds (distance) C4'-P energy: -56.290 bonds (distance) P-C4' energy: -57.760 flat angles C4'-P-C4' energy: -61.604 flat angles P-C4'-P energy: -40.297 tors. eta vs tors. theta energy: -57.377 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: 4, replica: 4 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -829.748150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.748150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.948150 (E_RNA) where: Base-Base interactions energy: -517.775 where: short stacking energy: -208.050 Base-Backbone interact. energy: -0.816 local terms energy: -246.358121 where: bonds (distance) C4'-P energy: -54.474 bonds (distance) P-C4' energy: -53.816 flat angles C4'-P-C4' energy: -49.207 flat angles P-C4'-P energy: -37.978 tors. eta vs tors. theta energy: -50.882 Dist. restrs. and SS energy: -64.800 (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: 15 Temperature: 1.100000 Total energy: -762.341181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.341181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.541181 (E_RNA) where: Base-Base interactions energy: -421.587 where: short stacking energy: -199.716 Base-Backbone interact. energy: -1.044 local terms energy: -247.909883 where: bonds (distance) C4'-P energy: -47.691 bonds (distance) P-C4' energy: -55.623 flat angles C4'-P-C4' energy: -65.516 flat angles P-C4'-P energy: -32.944 tors. eta vs tors. theta energy: -46.137 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: 6, replica: 10 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -785.491938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.491938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.291938 (E_RNA) where: Base-Base interactions energy: -446.969 where: short stacking energy: -170.258 Base-Backbone interact. energy: 1.491 local terms energy: -233.813864 where: bonds (distance) C4'-P energy: -54.982 bonds (distance) P-C4' energy: -49.003 flat angles C4'-P-C4' energy: -53.291 flat angles P-C4'-P energy: -38.207 tors. eta vs tors. theta energy: -38.331 Dist. restrs. and SS energy: -106.200 (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: 15 Temperature: 1.200000 Total energy: -565.868883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.868883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.268883 (E_RNA) where: Base-Base interactions energy: -316.910 where: short stacking energy: -141.406 Base-Backbone interact. energy: 0.762 local terms energy: -192.121103 where: bonds (distance) C4'-P energy: -37.452 bonds (distance) P-C4' energy: -43.615 flat angles C4'-P-C4' energy: -52.030 flat angles P-C4'-P energy: -33.898 tors. eta vs tors. theta energy: -25.126 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: 15 Temperature: 1.250000 Total energy: -707.553286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.553286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.753286 (E_RNA) where: Base-Base interactions energy: -374.770 where: short stacking energy: -151.788 Base-Backbone interact. energy: -0.125 local terms energy: -213.858861 where: bonds (distance) C4'-P energy: -42.535 bonds (distance) P-C4' energy: -47.758 flat angles C4'-P-C4' energy: -51.613 flat angles P-C4'-P energy: -32.105 tors. eta vs tors. theta energy: -39.848 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: 9, replica: 8 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -556.283988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.283988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.883988 (E_RNA) where: Base-Base interactions energy: -307.717 where: short stacking energy: -126.173 Base-Backbone interact. energy: 1.687 local terms energy: -163.854252 where: bonds (distance) C4'-P energy: -26.341 bonds (distance) P-C4' energy: -44.927 flat angles C4'-P-C4' energy: -45.364 flat angles P-C4'-P energy: -34.356 tors. eta vs tors. theta energy: -12.866 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: 10, replica: 3 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -358.912429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.912429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.312429 (E_RNA) where: Base-Base interactions energy: -163.672 where: short stacking energy: -94.670 Base-Backbone interact. energy: 0.477 local terms energy: -165.117460 where: bonds (distance) C4'-P energy: -36.377 bonds (distance) P-C4' energy: -44.218 flat angles C4'-P-C4' energy: -47.318 flat angles P-C4'-P energy: -30.062 tors. eta vs tors. theta energy: -7.142 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: 1, replica: 6 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -894.544694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.544694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.544694 (E_RNA) where: Base-Base interactions energy: -540.802 where: short stacking energy: -254.967 Base-Backbone interact. energy: -0.444 local terms energy: -263.299061 where: bonds (distance) C4'-P energy: -41.729 bonds (distance) P-C4' energy: -55.831 flat angles C4'-P-C4' energy: -59.411 flat angles P-C4'-P energy: -37.970 tors. eta vs tors. theta energy: -68.358 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: 2, replica: 2 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -813.455173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.455173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.055173 (E_RNA) where: Base-Base interactions energy: -515.704 where: short stacking energy: -233.139 Base-Backbone interact. energy: -0.490 local terms energy: -264.860391 where: bonds (distance) C4'-P energy: -46.581 bonds (distance) P-C4' energy: -57.621 flat angles C4'-P-C4' energy: -56.233 flat angles P-C4'-P energy: -40.810 tors. eta vs tors. theta energy: -63.616 Dist. restrs. and SS energy: -32.400 (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: 16 Temperature: 1.000000 Total energy: -866.862783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.862783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.462783 (E_RNA) where: Base-Base interactions energy: -551.993 where: short stacking energy: -219.873 Base-Backbone interact. energy: 0.993 local terms energy: -247.462838 where: bonds (distance) C4'-P energy: -48.567 bonds (distance) P-C4' energy: -53.586 flat angles C4'-P-C4' energy: -60.043 flat angles P-C4'-P energy: -35.429 tors. eta vs tors. theta energy: -49.837 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: 4, replica: 1 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -821.912205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.912205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.312205 (E_RNA) where: Base-Base interactions energy: -494.946 where: short stacking energy: -215.904 Base-Backbone interact. energy: -2.109 local terms energy: -267.257991 where: bonds (distance) C4'-P energy: -52.965 bonds (distance) P-C4' energy: -54.219 flat angles C4'-P-C4' energy: -58.316 flat angles P-C4'-P energy: -38.522 tors. eta vs tors. theta energy: -63.236 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: 5, replica: 10 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -820.002734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.002734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.802734 (E_RNA) where: Base-Base interactions energy: -490.096 where: short stacking energy: -196.361 Base-Backbone interact. energy: 1.172 local terms energy: -224.878653 where: bonds (distance) C4'-P energy: -44.359 bonds (distance) P-C4' energy: -46.750 flat angles C4'-P-C4' energy: -56.386 flat angles P-C4'-P energy: -22.296 tors. eta vs tors. theta energy: -55.088 Dist. restrs. and SS energy: -106.200 (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: 16 Temperature: 1.150000 Total energy: -753.490168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.490168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.890168 (E_RNA) where: Base-Base interactions energy: -423.935 where: short stacking energy: -192.874 Base-Backbone interact. energy: -1.313 local terms energy: -234.642601 where: bonds (distance) C4'-P energy: -38.152 bonds (distance) P-C4' energy: -53.135 flat angles C4'-P-C4' energy: -57.965 flat angles P-C4'-P energy: -29.666 tors. eta vs tors. theta energy: -55.724 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: 7, replica: 7 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -730.247435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.247435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.647435 (E_RNA) where: Base-Base interactions energy: -428.633 where: short stacking energy: -177.654 Base-Backbone interact. energy: 3.840 local terms energy: -184.854326 where: bonds (distance) C4'-P energy: -37.929 bonds (distance) P-C4' energy: -42.401 flat angles C4'-P-C4' energy: -47.374 flat angles P-C4'-P energy: -22.642 tors. eta vs tors. theta energy: -34.509 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: 5 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -512.589834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.589834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.789834 (E_RNA) where: Base-Base interactions energy: -270.361 where: short stacking energy: -154.123 Base-Backbone interact. energy: -0.494 local terms energy: -185.935441 where: bonds (distance) C4'-P energy: -50.194 bonds (distance) P-C4' energy: -38.082 flat angles C4'-P-C4' energy: -40.489 flat angles P-C4'-P energy: -24.436 tors. eta vs tors. theta energy: -32.736 Dist. restrs. and SS energy: -55.800 (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: 16 Temperature: 1.300000 Total energy: -556.906377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.906377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.306377 (E_RNA) where: Base-Base interactions energy: -286.089 where: short stacking energy: -126.794 Base-Backbone interact. energy: 0.364 local terms energy: -186.581466 where: bonds (distance) C4'-P energy: -54.860 bonds (distance) P-C4' energy: -49.960 flat angles C4'-P-C4' energy: -37.148 flat angles P-C4'-P energy: -27.330 tors. eta vs tors. theta energy: -17.285 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: 3 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -384.675303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.675303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.475303 (E_RNA) where: Base-Base interactions energy: -182.809 where: short stacking energy: -106.314 Base-Backbone interact. energy: 2.061 local terms energy: -160.728004 where: bonds (distance) C4'-P energy: -36.476 bonds (distance) P-C4' energy: -40.062 flat angles C4'-P-C4' energy: -48.775 flat angles P-C4'-P energy: -25.347 tors. eta vs tors. theta energy: -10.067 Dist. restrs. and SS energy: -43.200 (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: 6 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -891.701977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.701977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.101977 (E_RNA) where: Base-Base interactions energy: -516.538 where: short stacking energy: -234.725 Base-Backbone interact. energy: 0.969 local terms energy: -282.533243 where: bonds (distance) C4'-P energy: -58.722 bonds (distance) P-C4' energy: -55.153 flat angles C4'-P-C4' energy: -58.948 flat angles P-C4'-P energy: -38.531 tors. eta vs tors. theta energy: -71.180 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: 2, replica: 4 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -896.031817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.031817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.631817 (E_RNA) where: Base-Base interactions energy: -570.030 where: short stacking energy: -236.285 Base-Backbone interact. energy: -2.311 local terms energy: -255.290645 where: bonds (distance) C4'-P energy: -49.973 bonds (distance) P-C4' energy: -50.554 flat angles C4'-P-C4' energy: -55.938 flat angles P-C4'-P energy: -44.345 tors. eta vs tors. theta energy: -54.482 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: 3, replica: 2 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -825.254847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.254847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.054847 (E_RNA) where: Base-Base interactions energy: -530.564 where: short stacking energy: -209.249 Base-Backbone interact. energy: 3.303 local terms energy: -263.793728 where: bonds (distance) C4'-P energy: -49.197 bonds (distance) P-C4' energy: -63.072 flat angles C4'-P-C4' energy: -57.831 flat angles P-C4'-P energy: -35.756 tors. eta vs tors. theta energy: -57.938 Dist. restrs. and SS energy: -34.200 (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: 17 Temperature: 1.050000 Total energy: -886.040361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.040361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.840361 (E_RNA) where: Base-Base interactions energy: -541.035 where: short stacking energy: -222.210 Base-Backbone interact. energy: -2.160 local terms energy: -236.645945 where: bonds (distance) C4'-P energy: -46.611 bonds (distance) P-C4' energy: -53.177 flat angles C4'-P-C4' energy: -48.587 flat angles P-C4'-P energy: -35.541 tors. eta vs tors. theta energy: -52.730 Dist. restrs. and SS energy: -106.200 (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: 17 Temperature: 1.100000 Total energy: -752.153012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.153012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.153012 (E_RNA) where: Base-Base interactions energy: -474.840 where: short stacking energy: -190.871 Base-Backbone interact. energy: -0.956 local terms energy: -222.357415 where: bonds (distance) C4'-P energy: -37.963 bonds (distance) P-C4' energy: -42.186 flat angles C4'-P-C4' energy: -53.319 flat angles P-C4'-P energy: -41.152 tors. eta vs tors. theta energy: -47.737 Dist. restrs. and SS energy: -54.000 (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: 17 Temperature: 1.150000 Total energy: -751.571648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.571648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.771648 (E_RNA) where: Base-Base interactions energy: -429.885 where: short stacking energy: -172.784 Base-Backbone interact. energy: -0.575 local terms energy: -202.311910 where: bonds (distance) C4'-P energy: -42.994 bonds (distance) P-C4' energy: -51.938 flat angles C4'-P-C4' energy: -50.364 flat angles P-C4'-P energy: -23.705 tors. eta vs tors. theta energy: -33.311 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: 9 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -696.877613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.877613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.877613 (E_RNA) where: Base-Base interactions energy: -385.431 where: short stacking energy: -179.655 Base-Backbone interact. energy: 0.373 local terms energy: -221.819816 where: bonds (distance) C4'-P energy: -57.531 bonds (distance) P-C4' energy: -39.565 flat angles C4'-P-C4' energy: -52.418 flat angles P-C4'-P energy: -27.941 tors. eta vs tors. theta energy: -44.364 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: 8, replica: 8 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -600.186440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.186440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.386440 (E_RNA) where: Base-Base interactions energy: -307.770 where: short stacking energy: -132.379 Base-Backbone interact. energy: 0.930 local terms energy: -201.546385 where: bonds (distance) C4'-P energy: -46.501 bonds (distance) P-C4' energy: -46.937 flat angles C4'-P-C4' energy: -52.667 flat angles P-C4'-P energy: -24.947 tors. eta vs tors. theta energy: -30.494 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: 5 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -461.231528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.231528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.431528 (E_RNA) where: Base-Base interactions energy: -217.224 where: short stacking energy: -113.228 Base-Backbone interact. energy: 1.495 local terms energy: -180.702303 where: bonds (distance) C4'-P energy: -49.516 bonds (distance) P-C4' energy: -36.941 flat angles C4'-P-C4' energy: -41.432 flat angles P-C4'-P energy: -35.594 tors. eta vs tors. theta energy: -17.219 Dist. restrs. and SS energy: -64.800 (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: 17 Temperature: 1.350000 Total energy: -392.472322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.472322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.872322 (E_RNA) where: Base-Base interactions energy: -183.632 where: short stacking energy: -87.436 Base-Backbone interact. energy: -2.167 local terms energy: -167.073547 where: bonds (distance) C4'-P energy: -43.106 bonds (distance) P-C4' energy: -52.309 flat angles C4'-P-C4' energy: -44.705 flat angles P-C4'-P energy: -22.474 tors. eta vs tors. theta energy: -4.481 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: 1, replica: 4 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -911.032323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.032323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.432323 (E_RNA) where: Base-Base interactions energy: -558.450 where: short stacking energy: -241.189 Base-Backbone interact. energy: -2.412 local terms energy: -283.570272 where: bonds (distance) C4'-P energy: -58.579 bonds (distance) P-C4' energy: -60.886 flat angles C4'-P-C4' energy: -62.720 flat angles P-C4'-P energy: -42.649 tors. eta vs tors. theta energy: -58.736 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: 2, replica: 6 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -878.598093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.598093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.798093 (E_RNA) where: Base-Base interactions energy: -510.261 where: short stacking energy: -239.585 Base-Backbone interact. energy: -1.495 local terms energy: -275.042784 where: bonds (distance) C4'-P energy: -51.013 bonds (distance) P-C4' energy: -50.792 flat angles C4'-P-C4' energy: -62.963 flat angles P-C4'-P energy: -40.449 tors. eta vs tors. theta energy: -69.826 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: 3, replica: 2 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -814.465751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.465751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.265751 (E_RNA) where: Base-Base interactions energy: -520.490 where: short stacking energy: -204.603 Base-Backbone interact. energy: -0.558 local terms energy: -259.217092 where: bonds (distance) C4'-P energy: -46.897 bonds (distance) P-C4' energy: -59.822 flat angles C4'-P-C4' energy: -56.723 flat angles P-C4'-P energy: -36.936 tors. eta vs tors. theta energy: -58.839 Dist. restrs. and SS energy: -34.200 (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: 18 Temperature: 1.050000 Total energy: -857.830336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.830336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.830336 (E_RNA) where: Base-Base interactions energy: -510.545 where: short stacking energy: -218.323 Base-Backbone interact. energy: 0.155 local terms energy: -239.440378 where: bonds (distance) C4'-P energy: -50.912 bonds (distance) P-C4' energy: -46.173 flat angles C4'-P-C4' energy: -57.390 flat angles P-C4'-P energy: -30.064 tors. eta vs tors. theta energy: -54.901 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: 5, replica: 7 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -748.145209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.145209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.545209 (E_RNA) where: Base-Base interactions energy: -417.806 where: short stacking energy: -188.351 Base-Backbone interact. energy: 0.184 local terms energy: -209.923297 where: bonds (distance) C4'-P energy: -42.695 bonds (distance) P-C4' energy: -53.748 flat angles C4'-P-C4' energy: -52.459 flat angles P-C4'-P energy: -19.947 tors. eta vs tors. theta energy: -41.075 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: 6, replica: 1 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -758.437885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.437885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.837885 (E_RNA) where: Base-Base interactions energy: -481.690 where: short stacking energy: -207.100 Base-Backbone interact. energy: -0.475 local terms energy: -218.672869 where: bonds (distance) C4'-P energy: -38.180 bonds (distance) P-C4' energy: -45.494 flat angles C4'-P-C4' energy: -46.663 flat angles P-C4'-P energy: -33.573 tors. eta vs tors. theta energy: -54.762 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: 7, replica: 9 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -684.815549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.815549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.015549 (E_RNA) where: Base-Base interactions energy: -374.266 where: short stacking energy: -173.591 Base-Backbone interact. energy: -0.955 local terms energy: -217.794919 where: bonds (distance) C4'-P energy: -38.435 bonds (distance) P-C4' energy: -50.967 flat angles C4'-P-C4' energy: -49.015 flat angles P-C4'-P energy: -37.598 tors. eta vs tors. theta energy: -41.780 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: 8 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -643.763066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.763066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.163066 (E_RNA) where: Base-Base interactions energy: -346.519 where: short stacking energy: -147.074 Base-Backbone interact. energy: 0.304 local terms energy: -203.948872 where: bonds (distance) C4'-P energy: -52.442 bonds (distance) P-C4' energy: -41.249 flat angles C4'-P-C4' energy: -47.882 flat angles P-C4'-P energy: -30.417 tors. eta vs tors. theta energy: -31.959 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: 9, replica: 5 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -455.535214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.535214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.735214 (E_RNA) where: Base-Base interactions energy: -210.689 where: short stacking energy: -98.579 Base-Backbone interact. energy: 2.661 local terms energy: -191.707494 where: bonds (distance) C4'-P energy: -50.988 bonds (distance) P-C4' energy: -55.518 flat angles C4'-P-C4' energy: -38.720 flat angles P-C4'-P energy: -29.694 tors. eta vs tors. theta energy: -16.787 Dist. restrs. and SS energy: -55.800 (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: 18 Temperature: 1.350000 Total energy: -395.669305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.669305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.469305 (E_RNA) where: Base-Base interactions energy: -211.391 where: short stacking energy: -100.451 Base-Backbone interact. energy: -0.651 local terms energy: -131.426977 where: bonds (distance) C4'-P energy: -44.566 bonds (distance) P-C4' energy: -35.968 flat angles C4'-P-C4' energy: -42.456 flat angles P-C4'-P energy: -0.547 tors. eta vs tors. theta energy: -7.890 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: 1, replica: 4 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -934.756577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.756577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.356577 (E_RNA) where: Base-Base interactions energy: -598.499 where: short stacking energy: -255.441 Base-Backbone interact. energy: 1.778 local terms energy: -269.635641 where: bonds (distance) C4'-P energy: -52.011 bonds (distance) P-C4' energy: -56.196 flat angles C4'-P-C4' energy: -50.177 flat angles P-C4'-P energy: -45.441 tors. eta vs tors. theta energy: -65.811 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: 2, replica: 6 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -896.074627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.074627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.474627 (E_RNA) where: Base-Base interactions energy: -524.524 where: short stacking energy: -240.262 Base-Backbone interact. energy: -0.636 local terms energy: -277.314969 where: bonds (distance) C4'-P energy: -51.483 bonds (distance) P-C4' energy: -59.804 flat angles C4'-P-C4' energy: -50.764 flat angles P-C4'-P energy: -43.173 tors. eta vs tors. theta energy: -72.091 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: 3, replica: 2 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -774.177757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.177757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.777757 (E_RNA) where: Base-Base interactions energy: -484.228 where: short stacking energy: -220.267 Base-Backbone interact. energy: -0.385 local terms energy: -248.164408 where: bonds (distance) C4'-P energy: -51.054 bonds (distance) P-C4' energy: -51.730 flat angles C4'-P-C4' energy: -51.995 flat angles P-C4'-P energy: -29.054 tors. eta vs tors. theta energy: -64.331 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: 10 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -872.456029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.456029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.256029 (E_RNA) where: Base-Base interactions energy: -524.704 where: short stacking energy: -211.757 Base-Backbone interact. energy: -1.926 local terms energy: -239.626273 where: bonds (distance) C4'-P energy: -48.528 bonds (distance) P-C4' energy: -50.990 flat angles C4'-P-C4' energy: -58.197 flat angles P-C4'-P energy: -30.104 tors. eta vs tors. theta energy: -51.808 Dist. restrs. and SS energy: -106.200 (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: 19 Temperature: 1.100000 Total energy: -785.853063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.853063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.053063 (E_RNA) where: Base-Base interactions energy: -441.417 where: short stacking energy: -181.388 Base-Backbone interact. energy: -1.596 local terms energy: -224.039410 where: bonds (distance) C4'-P energy: -51.718 bonds (distance) P-C4' energy: -52.021 flat angles C4'-P-C4' energy: -48.011 flat angles P-C4'-P energy: -27.322 tors. eta vs tors. theta energy: -44.968 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: 6, replica: 1 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -770.270140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.270140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.070140 (E_RNA) where: Base-Base interactions energy: -477.654 where: short stacking energy: -214.380 Base-Backbone interact. energy: -0.965 local terms energy: -239.451221 where: bonds (distance) C4'-P energy: -42.872 bonds (distance) P-C4' energy: -47.374 flat angles C4'-P-C4' energy: -57.131 flat angles P-C4'-P energy: -32.117 tors. eta vs tors. theta energy: -59.958 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: 7, replica: 9 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -688.863789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.863789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.263789 (E_RNA) where: Base-Base interactions energy: -383.995 where: short stacking energy: -170.942 Base-Backbone interact. energy: -0.707 local terms energy: -210.561517 where: bonds (distance) C4'-P energy: -50.727 bonds (distance) P-C4' energy: -42.016 flat angles C4'-P-C4' energy: -41.825 flat angles P-C4'-P energy: -32.597 tors. eta vs tors. theta energy: -43.397 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: 8, replica: 5 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -491.555259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.555259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.355259 (E_RNA) where: Base-Base interactions energy: -257.801 where: short stacking energy: -119.003 Base-Backbone interact. energy: -0.917 local terms energy: -171.636783 where: bonds (distance) C4'-P energy: -46.094 bonds (distance) P-C4' energy: -47.950 flat angles C4'-P-C4' energy: -41.226 flat angles P-C4'-P energy: -26.571 tors. eta vs tors. theta energy: -9.796 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: 9, replica: 8 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -588.568062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.568062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.968062 (E_RNA) where: Base-Base interactions energy: -309.390 where: short stacking energy: -150.369 Base-Backbone interact. energy: 0.358 local terms energy: -185.936011 where: bonds (distance) C4'-P energy: -44.383 bonds (distance) P-C4' energy: -37.503 flat angles C4'-P-C4' energy: -47.517 flat angles P-C4'-P energy: -16.739 tors. eta vs tors. theta energy: -39.794 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: 3 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -456.932283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.932283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.732283 (E_RNA) where: Base-Base interactions energy: -230.616 where: short stacking energy: -117.256 Base-Backbone interact. energy: -0.308 local terms energy: -164.807543 where: bonds (distance) C4'-P energy: -24.102 bonds (distance) P-C4' energy: -46.536 flat angles C4'-P-C4' energy: -47.605 flat angles P-C4'-P energy: -26.645 tors. eta vs tors. theta energy: -19.919 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: 4 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -927.524949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.524949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.924949 (E_RNA) where: Base-Base interactions energy: -583.275 where: short stacking energy: -234.661 Base-Backbone interact. energy: -1.143 local terms energy: -276.506936 where: bonds (distance) C4'-P energy: -51.711 bonds (distance) P-C4' energy: -54.486 flat angles C4'-P-C4' energy: -65.647 flat angles P-C4'-P energy: -43.513 tors. eta vs tors. theta energy: -61.150 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: 2, replica: 6 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -879.586997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.586997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.786997 (E_RNA) where: Base-Base interactions energy: -514.226 where: short stacking energy: -236.143 Base-Backbone interact. energy: -0.509 local terms energy: -273.051728 where: bonds (distance) C4'-P energy: -59.882 bonds (distance) P-C4' energy: -54.603 flat angles C4'-P-C4' energy: -57.140 flat angles P-C4'-P energy: -35.153 tors. eta vs tors. theta energy: -66.274 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: 3, replica: 10 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -887.093804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.093804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.093804 (E_RNA) where: Base-Base interactions energy: -525.695 where: short stacking energy: -214.158 Base-Backbone interact. energy: -3.639 local terms energy: -249.760253 where: bonds (distance) C4'-P energy: -51.673 bonds (distance) P-C4' energy: -61.001 flat angles C4'-P-C4' energy: -49.125 flat angles P-C4'-P energy: -37.911 tors. eta vs tors. theta energy: -50.051 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: 4, replica: 2 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -771.731421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.731421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.931421 (E_RNA) where: Base-Base interactions energy: -485.241 where: short stacking energy: -232.405 Base-Backbone interact. energy: -0.211 local terms energy: -248.479041 where: bonds (distance) C4'-P energy: -39.799 bonds (distance) P-C4' energy: -60.406 flat angles C4'-P-C4' energy: -52.641 flat angles P-C4'-P energy: -29.170 tors. eta vs tors. theta energy: -66.462 Dist. restrs. and SS energy: -37.800 (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: 20 Temperature: 1.100000 Total energy: -844.714612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.714612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.114612 (E_RNA) where: Base-Base interactions energy: -485.873 where: short stacking energy: -209.261 Base-Backbone interact. energy: -2.722 local terms energy: -235.519058 where: bonds (distance) C4'-P energy: -44.826 bonds (distance) P-C4' energy: -45.150 flat angles C4'-P-C4' energy: -57.616 flat angles P-C4'-P energy: -31.716 tors. eta vs tors. theta energy: -56.212 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: 6, replica: 1 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -763.050257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.050257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.850257 (E_RNA) where: Base-Base interactions energy: -472.172 where: short stacking energy: -224.116 Base-Backbone interact. energy: -0.615 local terms energy: -238.062690 where: bonds (distance) C4'-P energy: -44.074 bonds (distance) P-C4' energy: -43.871 flat angles C4'-P-C4' energy: -52.983 flat angles P-C4'-P energy: -33.852 tors. eta vs tors. theta energy: -63.282 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: 7, replica: 9 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -698.779163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.779163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.979163 (E_RNA) where: Base-Base interactions energy: -383.490 where: short stacking energy: -169.117 Base-Backbone interact. energy: 2.052 local terms energy: -225.541723 where: bonds (distance) C4'-P energy: -32.180 bonds (distance) P-C4' energy: -58.267 flat angles C4'-P-C4' energy: -42.582 flat angles P-C4'-P energy: -43.669 tors. eta vs tors. theta energy: -48.843 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: 5 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -513.706498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.706498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.306498 (E_RNA) where: Base-Base interactions energy: -238.688 where: short stacking energy: -113.841 Base-Backbone interact. energy: -2.366 local terms energy: -204.252120 where: bonds (distance) C4'-P energy: -49.855 bonds (distance) P-C4' energy: -49.372 flat angles C4'-P-C4' energy: -46.248 flat angles P-C4'-P energy: -36.908 tors. eta vs tors. theta energy: -21.869 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: 8 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -574.567680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.567680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.967680 (E_RNA) where: Base-Base interactions energy: -306.457 where: short stacking energy: -144.650 Base-Backbone interact. energy: -1.543 local terms energy: -172.967592 where: bonds (distance) C4'-P energy: -33.058 bonds (distance) P-C4' energy: -42.460 flat angles C4'-P-C4' energy: -46.971 flat angles P-C4'-P energy: -31.699 tors. eta vs tors. theta energy: -18.779 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: 3 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -528.198582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.198582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.198582 (E_RNA) where: Base-Base interactions energy: -275.313 where: short stacking energy: -121.626 Base-Backbone interact. energy: -0.001 local terms energy: -171.883901 where: bonds (distance) C4'-P energy: -47.521 bonds (distance) P-C4' energy: -36.708 flat angles C4'-P-C4' energy: -43.557 flat angles P-C4'-P energy: -20.264 tors. eta vs tors. theta energy: -23.835 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: 21 Temperature: 0.900000 Total energy: -933.605129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.605129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.805129 (E_RNA) where: Base-Base interactions energy: -597.262 where: short stacking energy: -246.788 Base-Backbone interact. energy: 0.173 local terms energy: -271.715943 where: bonds (distance) C4'-P energy: -55.224 bonds (distance) P-C4' energy: -46.892 flat angles C4'-P-C4' energy: -62.155 flat angles P-C4'-P energy: -38.435 tors. eta vs tors. theta energy: -69.010 Dist. restrs. and SS energy: -64.800 (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: 21 Temperature: 0.950000 Total energy: -902.260457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.260457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.260457 (E_RNA) where: Base-Base interactions energy: -537.595 where: short stacking energy: -243.818 Base-Backbone interact. energy: 1.939 local terms energy: -258.604274 where: bonds (distance) C4'-P energy: -49.268 bonds (distance) P-C4' energy: -59.746 flat angles C4'-P-C4' energy: -49.935 flat angles P-C4'-P energy: -38.916 tors. eta vs tors. theta energy: -60.739 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: 3, replica: 6 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -852.479666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.479666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.879666 (E_RNA) where: Base-Base interactions energy: -498.217 where: short stacking energy: -228.278 Base-Backbone interact. energy: -1.487 local terms energy: -259.175580 where: bonds (distance) C4'-P energy: -41.457 bonds (distance) P-C4' energy: -52.649 flat angles C4'-P-C4' energy: -63.166 flat angles P-C4'-P energy: -36.570 tors. eta vs tors. theta energy: -65.334 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: 4, replica: 7 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -819.657932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.657932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.657932 (E_RNA) where: Base-Base interactions energy: -456.874 where: short stacking energy: -202.398 Base-Backbone interact. energy: 0.004 local terms energy: -245.787802 where: bonds (distance) C4'-P energy: -49.053 bonds (distance) P-C4' energy: -51.854 flat angles C4'-P-C4' energy: -57.298 flat angles P-C4'-P energy: -33.024 tors. eta vs tors. theta energy: -54.559 Dist. restrs. and SS energy: -117.000 (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: -764.206762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.206762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.806762 (E_RNA) where: Base-Base interactions energy: -476.555 where: short stacking energy: -221.008 Base-Backbone interact. energy: -0.274 local terms energy: -245.977692 where: bonds (distance) C4'-P energy: -53.201 bonds (distance) P-C4' energy: -49.947 flat angles C4'-P-C4' energy: -54.659 flat angles P-C4'-P energy: -33.880 tors. eta vs tors. theta energy: -54.290 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: 6, replica: 1 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -715.265984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.265984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.665984 (E_RNA) where: Base-Base interactions energy: -435.789 where: short stacking energy: -195.905 Base-Backbone interact. energy: 0.735 local terms energy: -222.612626 where: bonds (distance) C4'-P energy: -45.134 bonds (distance) P-C4' energy: -51.495 flat angles C4'-P-C4' energy: -45.221 flat angles P-C4'-P energy: -28.606 tors. eta vs tors. theta energy: -52.157 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: 7, replica: 9 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -668.641548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.641548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.641548 (E_RNA) where: Base-Base interactions energy: -349.425 where: short stacking energy: -156.633 Base-Backbone interact. energy: -0.362 local terms energy: -228.855408 where: bonds (distance) C4'-P energy: -54.282 bonds (distance) P-C4' energy: -55.225 flat angles C4'-P-C4' energy: -42.803 flat angles P-C4'-P energy: -37.301 tors. eta vs tors. theta energy: -39.244 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: 8, replica: 8 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -613.682616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.682616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.082616 (E_RNA) where: Base-Base interactions energy: -325.165 where: short stacking energy: -145.260 Base-Backbone interact. energy: -0.814 local terms energy: -194.103635 where: bonds (distance) C4'-P energy: -47.144 bonds (distance) P-C4' energy: -49.279 flat angles C4'-P-C4' energy: -40.278 flat angles P-C4'-P energy: -28.311 tors. eta vs tors. theta energy: -29.091 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: 9, replica: 5 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -506.001502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.001502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.201502 (E_RNA) where: Base-Base interactions energy: -271.114 where: short stacking energy: -115.396 Base-Backbone interact. energy: -0.774 local terms energy: -169.313534 where: bonds (distance) C4'-P energy: -49.024 bonds (distance) P-C4' energy: -47.165 flat angles C4'-P-C4' energy: -27.675 flat angles P-C4'-P energy: -23.091 tors. eta vs tors. theta energy: -22.359 Dist. restrs. and SS energy: -64.800 (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: 21 Temperature: 1.350000 Total energy: -544.929632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.929632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.929632 (E_RNA) where: Base-Base interactions energy: -287.701 where: short stacking energy: -117.677 Base-Backbone interact. energy: 1.144 local terms energy: -168.372690 where: bonds (distance) C4'-P energy: -38.554 bonds (distance) P-C4' energy: -47.543 flat angles C4'-P-C4' energy: -38.370 flat angles P-C4'-P energy: -29.159 tors. eta vs tors. theta energy: -14.748 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: 1, replica: 10 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -960.163109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.163109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.163109 (E_RNA) where: Base-Base interactions energy: -587.526 where: short stacking energy: -253.573 Base-Backbone interact. energy: -1.312 local terms energy: -263.325157 where: bonds (distance) C4'-P energy: -49.894 bonds (distance) P-C4' energy: -55.023 flat angles C4'-P-C4' energy: -51.826 flat angles P-C4'-P energy: -43.808 tors. eta vs tors. theta energy: -62.774 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: 2, replica: 4 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -919.088623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.088623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.288623 (E_RNA) where: Base-Base interactions energy: -598.402 where: short stacking energy: -237.437 Base-Backbone interact. energy: -1.689 local terms energy: -254.196862 where: bonds (distance) C4'-P energy: -51.082 bonds (distance) P-C4' energy: -49.428 flat angles C4'-P-C4' energy: -54.182 flat angles P-C4'-P energy: -36.148 tors. eta vs tors. theta energy: -63.357 Dist. restrs. and SS energy: -64.800 (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: 22 Temperature: 1.000000 Total energy: -870.707462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.707462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.107462 (E_RNA) where: Base-Base interactions energy: -517.437 where: short stacking energy: -244.119 Base-Backbone interact. energy: -1.094 local terms energy: -258.575812 where: bonds (distance) C4'-P energy: -49.291 bonds (distance) P-C4' energy: -53.571 flat angles C4'-P-C4' energy: -46.904 flat angles P-C4'-P energy: -35.583 tors. eta vs tors. theta energy: -73.227 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: 4, replica: 7 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -835.788984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.788984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.388984 (E_RNA) where: Base-Base interactions energy: -476.212 where: short stacking energy: -207.175 Base-Backbone interact. energy: -2.046 local terms energy: -235.131610 where: bonds (distance) C4'-P energy: -48.632 bonds (distance) P-C4' energy: -49.986 flat angles C4'-P-C4' energy: -55.304 flat angles P-C4'-P energy: -30.720 tors. eta vs tors. theta energy: -50.489 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: 5, replica: 2 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -724.152901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.152901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.752901 (E_RNA) where: Base-Base interactions energy: -439.416 where: short stacking energy: -210.274 Base-Backbone interact. energy: -0.187 local terms energy: -243.149968 where: bonds (distance) C4'-P energy: -46.321 bonds (distance) P-C4' energy: -56.301 flat angles C4'-P-C4' energy: -50.062 flat angles P-C4'-P energy: -40.427 tors. eta vs tors. theta energy: -50.038 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: 6, replica: 1 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -714.771011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.771011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.171011 (E_RNA) where: Base-Base interactions energy: -412.718 where: short stacking energy: -196.591 Base-Backbone interact. energy: -0.642 local terms energy: -243.811359 where: bonds (distance) C4'-P energy: -46.803 bonds (distance) P-C4' energy: -53.310 flat angles C4'-P-C4' energy: -51.959 flat angles P-C4'-P energy: -35.620 tors. eta vs tors. theta energy: -56.119 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: 7, replica: 9 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -697.954812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.954812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.954812 (E_RNA) where: Base-Base interactions energy: -388.422 where: short stacking energy: -196.202 Base-Backbone interact. energy: 0.906 local terms energy: -220.438162 where: bonds (distance) C4'-P energy: -53.519 bonds (distance) P-C4' energy: -35.338 flat angles C4'-P-C4' energy: -44.953 flat angles P-C4'-P energy: -33.519 tors. eta vs tors. theta energy: -53.109 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: 8, replica: 8 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -622.655097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.655097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.655097 (E_RNA) where: Base-Base interactions energy: -323.083 where: short stacking energy: -165.334 Base-Backbone interact. energy: 2.937 local terms energy: -212.509373 where: bonds (distance) C4'-P energy: -37.546 bonds (distance) P-C4' energy: -51.210 flat angles C4'-P-C4' energy: -49.627 flat angles P-C4'-P energy: -34.464 tors. eta vs tors. theta energy: -39.662 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: 9, replica: 3 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -588.407453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.407453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.807453 (E_RNA) where: Base-Base interactions energy: -315.147 where: short stacking energy: -128.584 Base-Backbone interact. energy: -0.833 local terms energy: -178.827036 where: bonds (distance) C4'-P energy: -38.603 bonds (distance) P-C4' energy: -53.308 flat angles C4'-P-C4' energy: -41.444 flat angles P-C4'-P energy: -18.624 tors. eta vs tors. theta energy: -26.848 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: 5 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -458.048135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.048135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.248135 (E_RNA) where: Base-Base interactions energy: -229.157 where: short stacking energy: -120.816 Base-Backbone interact. energy: -0.502 local terms energy: -172.588551 where: bonds (distance) C4'-P energy: -33.674 bonds (distance) P-C4' energy: -45.641 flat angles C4'-P-C4' energy: -44.073 flat angles P-C4'-P energy: -29.821 tors. eta vs tors. theta energy: -19.380 Dist. restrs. and SS energy: -55.800 (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: 23 Temperature: 0.900000 Total energy: -960.282539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.282539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.282539 (E_RNA) where: Base-Base interactions energy: -595.433 where: short stacking energy: -248.994 Base-Backbone interact. energy: -1.620 local terms energy: -255.229741 where: bonds (distance) C4'-P energy: -48.788 bonds (distance) P-C4' energy: -47.636 flat angles C4'-P-C4' energy: -56.058 flat angles P-C4'-P energy: -37.462 tors. eta vs tors. theta energy: -65.286 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: 2, replica: 4 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -906.022895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.022895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.022895 (E_RNA) where: Base-Base interactions energy: -570.418 where: short stacking energy: -228.982 Base-Backbone interact. energy: -2.044 local terms energy: -270.560598 where: bonds (distance) C4'-P energy: -50.556 bonds (distance) P-C4' energy: -57.080 flat angles C4'-P-C4' energy: -56.799 flat angles P-C4'-P energy: -43.404 tors. eta vs tors. theta energy: -62.722 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: 3, replica: 6 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -813.262379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.262379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.462379 (E_RNA) where: Base-Base interactions energy: -455.956 where: short stacking energy: -219.016 Base-Backbone interact. energy: -0.987 local terms energy: -264.519497 where: bonds (distance) C4'-P energy: -51.469 bonds (distance) P-C4' energy: -53.306 flat angles C4'-P-C4' energy: -60.023 flat angles P-C4'-P energy: -37.311 tors. eta vs tors. theta energy: -62.410 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: 4, replica: 7 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -851.594250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.594250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.594250 (E_RNA) where: Base-Base interactions energy: -496.991 where: short stacking energy: -219.326 Base-Backbone interact. energy: 1.976 local terms energy: -239.578769 where: bonds (distance) C4'-P energy: -52.549 bonds (distance) P-C4' energy: -54.189 flat angles C4'-P-C4' energy: -58.243 flat angles P-C4'-P energy: -29.208 tors. eta vs tors. theta energy: -45.389 Dist. restrs. and SS energy: -117.000 (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: 23 Temperature: 1.100000 Total energy: -694.749291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.749291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.949291 (E_RNA) where: Base-Base interactions energy: -425.645 where: short stacking energy: -199.313 Base-Backbone interact. energy: 1.280 local terms energy: -241.584126 where: bonds (distance) C4'-P energy: -50.303 bonds (distance) P-C4' energy: -47.674 flat angles C4'-P-C4' energy: -54.550 flat angles P-C4'-P energy: -42.376 tors. eta vs tors. theta energy: -46.681 Dist. restrs. and SS energy: -28.800 (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: 23 Temperature: 1.150000 Total energy: -806.717853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.717853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.917853 (E_RNA) where: Base-Base interactions energy: -521.108 where: short stacking energy: -220.484 Base-Backbone interact. energy: -0.138 local terms energy: -229.671206 where: bonds (distance) C4'-P energy: -41.328 bonds (distance) P-C4' energy: -43.939 flat angles C4'-P-C4' energy: -58.927 flat angles P-C4'-P energy: -28.180 tors. eta vs tors. theta energy: -57.297 Dist. restrs. and SS energy: -55.800 (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: 23 Temperature: 1.200000 Total energy: -681.605386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.605386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.405386 (E_RNA) where: Base-Base interactions energy: -390.117 where: short stacking energy: -180.093 Base-Backbone interact. energy: 0.441 local terms energy: -203.728850 where: bonds (distance) C4'-P energy: -40.375 bonds (distance) P-C4' energy: -39.065 flat angles C4'-P-C4' energy: -54.612 flat angles P-C4'-P energy: -36.032 tors. eta vs tors. theta energy: -33.645 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: 8, replica: 8 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -613.019458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.019458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.819458 (E_RNA) where: Base-Base interactions energy: -312.910 where: short stacking energy: -158.719 Base-Backbone interact. energy: 0.447 local terms energy: -212.356484 where: bonds (distance) C4'-P energy: -46.459 bonds (distance) P-C4' energy: -38.709 flat angles C4'-P-C4' energy: -55.971 flat angles P-C4'-P energy: -33.464 tors. eta vs tors. theta energy: -37.754 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: 9, replica: 3 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -622.213819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.213819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.413819 (E_RNA) where: Base-Base interactions energy: -341.111 where: short stacking energy: -158.403 Base-Backbone interact. energy: -0.601 local terms energy: -188.701724 where: bonds (distance) C4'-P energy: -52.762 bonds (distance) P-C4' energy: -39.098 flat angles C4'-P-C4' energy: -33.189 flat angles P-C4'-P energy: -30.461 tors. eta vs tors. theta energy: -33.191 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: 10, replica: 5 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -471.373682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.373682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.173682 (E_RNA) where: Base-Base interactions energy: -256.438 where: short stacking energy: -122.694 Base-Backbone interact. energy: -1.271 local terms energy: -161.464501 where: bonds (distance) C4'-P energy: -48.895 bonds (distance) P-C4' energy: -39.413 flat angles C4'-P-C4' energy: -35.268 flat angles P-C4'-P energy: -30.728 tors. eta vs tors. theta energy: -7.160 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: 1, replica: 10 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -942.424694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.424694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.224694 (E_RNA) where: Base-Base interactions energy: -567.205 where: short stacking energy: -244.306 Base-Backbone interact. energy: 0.261 local terms energy: -269.280067 where: bonds (distance) C4'-P energy: -53.910 bonds (distance) P-C4' energy: -51.659 flat angles C4'-P-C4' energy: -59.578 flat angles P-C4'-P energy: -40.106 tors. eta vs tors. theta energy: -64.026 Dist. restrs. and SS energy: -106.200 (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: 24 Temperature: 0.950000 Total energy: -924.644066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.644066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.844066 (E_RNA) where: Base-Base interactions energy: -577.462 where: short stacking energy: -231.829 Base-Backbone interact. energy: -1.334 local terms energy: -281.047564 where: bonds (distance) C4'-P energy: -57.886 bonds (distance) P-C4' energy: -61.789 flat angles C4'-P-C4' energy: -55.019 flat angles P-C4'-P energy: -42.730 tors. eta vs tors. theta energy: -63.624 Dist. restrs. and SS energy: -64.800 (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: 24 Temperature: 1.000000 Total energy: -905.547952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.547952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.947952 (E_RNA) where: Base-Base interactions energy: -531.570 where: short stacking energy: -236.849 Base-Backbone interact. energy: 1.887 local terms energy: -255.264864 where: bonds (distance) C4'-P energy: -48.295 bonds (distance) P-C4' energy: -55.878 flat angles C4'-P-C4' energy: -57.090 flat angles P-C4'-P energy: -29.382 tors. eta vs tors. theta energy: -64.620 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: 4, replica: 6 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -835.014260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.014260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.214260 (E_RNA) where: Base-Base interactions energy: -491.679 where: short stacking energy: -222.133 Base-Backbone interact. energy: -0.824 local terms energy: -250.712086 where: bonds (distance) C4'-P energy: -58.373 bonds (distance) P-C4' energy: -49.863 flat angles C4'-P-C4' energy: -53.536 flat angles P-C4'-P energy: -30.267 tors. eta vs tors. theta energy: -58.673 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: 5, replica: 1 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -787.664491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.664491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.864491 (E_RNA) where: Base-Base interactions energy: -507.728 where: short stacking energy: -243.506 Base-Backbone interact. energy: -1.324 local terms energy: -222.812914 where: bonds (distance) C4'-P energy: -39.850 bonds (distance) P-C4' energy: -44.827 flat angles C4'-P-C4' energy: -48.259 flat angles P-C4'-P energy: -33.236 tors. eta vs tors. theta energy: -56.641 Dist. restrs. and SS energy: -55.800 (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: 24 Temperature: 1.150000 Total energy: -669.099411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.099411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.299411 (E_RNA) where: Base-Base interactions energy: -398.726 where: short stacking energy: -178.332 Base-Backbone interact. energy: -1.865 local terms energy: -239.707939 where: bonds (distance) C4'-P energy: -46.679 bonds (distance) P-C4' energy: -50.824 flat angles C4'-P-C4' energy: -61.995 flat angles P-C4'-P energy: -30.490 tors. eta vs tors. theta energy: -49.721 Dist. restrs. and SS energy: -28.800 (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: 24 Temperature: 1.200000 Total energy: -673.511297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.511297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.911297 (E_RNA) where: Base-Base interactions energy: -375.975 where: short stacking energy: -159.775 Base-Backbone interact. energy: 2.231 local terms energy: -206.167969 where: bonds (distance) C4'-P energy: -46.133 bonds (distance) P-C4' energy: -53.034 flat angles C4'-P-C4' energy: -47.656 flat angles P-C4'-P energy: -34.930 tors. eta vs tors. theta energy: -24.414 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: 8, replica: 8 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -619.882614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.882614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.082614 (E_RNA) where: Base-Base interactions energy: -353.762 where: short stacking energy: -158.006 Base-Backbone interact. energy: -2.301 local terms energy: -172.019631 where: bonds (distance) C4'-P energy: -38.810 bonds (distance) P-C4' energy: -34.638 flat angles C4'-P-C4' energy: -40.564 flat angles P-C4'-P energy: -24.100 tors. eta vs tors. theta energy: -33.907 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: 3 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -593.649426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.649426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.849426 (E_RNA) where: Base-Base interactions energy: -309.843 where: short stacking energy: -145.906 Base-Backbone interact. energy: 0.081 local terms energy: -192.087815 where: bonds (distance) C4'-P energy: -46.761 bonds (distance) P-C4' energy: -48.382 flat angles C4'-P-C4' energy: -39.597 flat angles P-C4'-P energy: -19.434 tors. eta vs tors. theta energy: -37.914 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: 10, replica: 5 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -474.256571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.256571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.856571 (E_RNA) where: Base-Base interactions energy: -247.880 where: short stacking energy: -108.521 Base-Backbone interact. energy: 2.177 local terms energy: -178.153523 where: bonds (distance) C4'-P energy: -41.652 bonds (distance) P-C4' energy: -54.551 flat angles C4'-P-C4' energy: -50.916 flat angles P-C4'-P energy: -25.467 tors. eta vs tors. theta energy: -5.569 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: 1, replica: 10 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -957.507907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.507907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.507907 (E_RNA) where: Base-Base interactions energy: -576.497 where: short stacking energy: -246.255 Base-Backbone interact. energy: -0.537 local terms energy: -272.473749 where: bonds (distance) C4'-P energy: -57.918 bonds (distance) P-C4' energy: -52.883 flat angles C4'-P-C4' energy: -57.098 flat angles P-C4'-P energy: -41.315 tors. eta vs tors. theta energy: -63.260 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: 2, replica: 7 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -936.349321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.349321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.549321 (E_RNA) where: Base-Base interactions energy: -546.775 where: short stacking energy: -241.440 Base-Backbone interact. energy: -0.417 local terms energy: -270.356828 where: bonds (distance) C4'-P energy: -53.557 bonds (distance) P-C4' energy: -58.332 flat angles C4'-P-C4' energy: -64.969 flat angles P-C4'-P energy: -32.363 tors. eta vs tors. theta energy: -61.136 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: 3, replica: 4 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -917.168959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.168959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.368959 (E_RNA) where: Base-Base interactions energy: -590.820 where: short stacking energy: -255.214 Base-Backbone interact. energy: -0.672 local terms energy: -260.876556 where: bonds (distance) C4'-P energy: -51.431 bonds (distance) P-C4' energy: -47.987 flat angles C4'-P-C4' energy: -61.633 flat angles P-C4'-P energy: -39.671 tors. eta vs tors. theta energy: -60.154 Dist. restrs. and SS energy: -64.800 (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: 25 Temperature: 1.050000 Total energy: -815.867227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.867227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.267227 (E_RNA) where: Base-Base interactions energy: -507.651 where: short stacking energy: -236.429 Base-Backbone interact. energy: -0.818 local terms energy: -249.797973 where: bonds (distance) C4'-P energy: -51.142 bonds (distance) P-C4' energy: -50.075 flat angles C4'-P-C4' energy: -52.219 flat angles P-C4'-P energy: -33.179 tors. eta vs tors. theta energy: -63.184 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: 5, replica: 6 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -798.611357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.611357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.811357 (E_RNA) where: Base-Base interactions energy: -469.647 where: short stacking energy: -210.817 Base-Backbone interact. energy: 2.067 local terms energy: -239.231561 where: bonds (distance) C4'-P energy: -43.600 bonds (distance) P-C4' energy: -50.290 flat angles C4'-P-C4' energy: -55.754 flat angles P-C4'-P energy: -35.577 tors. eta vs tors. theta energy: -54.011 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: 6, replica: 2 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -675.503878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.503878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.303878 (E_RNA) where: Base-Base interactions energy: -415.677 where: short stacking energy: -184.606 Base-Backbone interact. energy: -2.453 local terms energy: -223.174641 where: bonds (distance) C4'-P energy: -51.889 bonds (distance) P-C4' energy: -55.711 flat angles C4'-P-C4' energy: -50.536 flat angles P-C4'-P energy: -17.716 tors. eta vs tors. theta energy: -47.322 Dist. restrs. and SS energy: -34.200 (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: 25 Temperature: 1.200000 Total energy: -677.321945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.321945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.321945 (E_RNA) where: Base-Base interactions energy: -380.916 where: short stacking energy: -173.776 Base-Backbone interact. energy: -0.755 local terms energy: -205.651163 where: bonds (distance) C4'-P energy: -42.871 bonds (distance) P-C4' energy: -45.700 flat angles C4'-P-C4' energy: -47.568 flat angles P-C4'-P energy: -34.972 tors. eta vs tors. theta energy: -34.539 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: 8, replica: 8 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -602.074046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.074046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.074046 (E_RNA) where: Base-Base interactions energy: -312.782 where: short stacking energy: -144.578 Base-Backbone interact. energy: -1.153 local terms energy: -198.139414 where: bonds (distance) C4'-P energy: -45.136 bonds (distance) P-C4' energy: -48.072 flat angles C4'-P-C4' energy: -50.714 flat angles P-C4'-P energy: -36.014 tors. eta vs tors. theta energy: -18.202 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: 9, replica: 3 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -566.810381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.810381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.210381 (E_RNA) where: Base-Base interactions energy: -291.469 where: short stacking energy: -133.659 Base-Backbone interact. energy: -0.824 local terms energy: -180.917947 where: bonds (distance) C4'-P energy: -48.945 bonds (distance) P-C4' energy: -39.209 flat angles C4'-P-C4' energy: -38.553 flat angles P-C4'-P energy: -33.193 tors. eta vs tors. theta energy: -21.018 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: 5 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -485.305910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.305910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.305910 (E_RNA) where: Base-Base interactions energy: -258.470 where: short stacking energy: -123.846 Base-Backbone interact. energy: 1.126 local terms energy: -155.962084 where: bonds (distance) C4'-P energy: -36.551 bonds (distance) P-C4' energy: -42.049 flat angles C4'-P-C4' energy: -38.827 flat angles P-C4'-P energy: -20.403 tors. eta vs tors. theta energy: -18.132 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: 1, replica: 10 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -970.506238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.506238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.506238 (E_RNA) where: Base-Base interactions energy: -590.561 where: short stacking energy: -252.826 Base-Backbone interact. energy: -0.210 local terms energy: -271.735209 where: bonds (distance) C4'-P energy: -57.286 bonds (distance) P-C4' energy: -54.407 flat angles C4'-P-C4' energy: -62.573 flat angles P-C4'-P energy: -33.593 tors. eta vs tors. theta energy: -63.876 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: 2, replica: 7 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -926.820765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.820765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.020765 (E_RNA) where: Base-Base interactions energy: -534.097 where: short stacking energy: -236.058 Base-Backbone interact. energy: -0.444 local terms energy: -273.479745 where: bonds (distance) C4'-P energy: -56.314 bonds (distance) P-C4' energy: -57.055 flat angles C4'-P-C4' energy: -55.025 flat angles P-C4'-P energy: -38.820 tors. eta vs tors. theta energy: -66.266 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: 3, replica: 4 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -910.369562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.369562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.369562 (E_RNA) where: Base-Base interactions energy: -572.708 where: short stacking energy: -241.738 Base-Backbone interact. energy: -1.128 local terms energy: -273.533145 where: bonds (distance) C4'-P energy: -52.293 bonds (distance) P-C4' energy: -60.524 flat angles C4'-P-C4' energy: -53.277 flat angles P-C4'-P energy: -39.791 tors. eta vs tors. theta energy: -67.649 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: 4, replica: 1 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -810.397885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.397885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.797885 (E_RNA) where: Base-Base interactions energy: -489.898 where: short stacking energy: -225.645 Base-Backbone interact. energy: -0.361 local terms energy: -262.538837 where: bonds (distance) C4'-P energy: -52.477 bonds (distance) P-C4' energy: -44.891 flat angles C4'-P-C4' energy: -61.363 flat angles P-C4'-P energy: -35.856 tors. eta vs tors. theta energy: -67.952 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: 5, replica: 6 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -796.350659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.350659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.150659 (E_RNA) where: Base-Base interactions energy: -470.463 where: short stacking energy: -205.854 Base-Backbone interact. energy: -1.041 local terms energy: -236.646859 where: bonds (distance) C4'-P energy: -47.727 bonds (distance) P-C4' energy: -55.126 flat angles C4'-P-C4' energy: -58.657 flat angles P-C4'-P energy: -29.362 tors. eta vs tors. theta energy: -45.775 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: 2 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -694.720590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.720590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.720590 (E_RNA) where: Base-Base interactions energy: -425.439 where: short stacking energy: -203.110 Base-Backbone interact. energy: -0.364 local terms energy: -232.916875 where: bonds (distance) C4'-P energy: -44.712 bonds (distance) P-C4' energy: -53.819 flat angles C4'-P-C4' energy: -49.666 flat angles P-C4'-P energy: -36.572 tors. eta vs tors. theta energy: -48.147 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: 9 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -709.495636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.495636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.695636 (E_RNA) where: Base-Base interactions energy: -392.914 where: short stacking energy: -189.032 Base-Backbone interact. energy: 0.876 local terms energy: -225.657178 where: bonds (distance) C4'-P energy: -50.973 bonds (distance) P-C4' energy: -52.016 flat angles C4'-P-C4' energy: -49.896 flat angles P-C4'-P energy: -26.492 tors. eta vs tors. theta energy: -46.281 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: 8 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -624.835713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.835713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.035713 (E_RNA) where: Base-Base interactions energy: -325.338 where: short stacking energy: -162.173 Base-Backbone interact. energy: -0.726 local terms energy: -206.971489 where: bonds (distance) C4'-P energy: -45.642 bonds (distance) P-C4' energy: -52.708 flat angles C4'-P-C4' energy: -46.362 flat angles P-C4'-P energy: -27.778 tors. eta vs tors. theta energy: -34.482 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: 3 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -567.500514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.500514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.900514 (E_RNA) where: Base-Base interactions energy: -307.170 where: short stacking energy: -126.746 Base-Backbone interact. energy: -2.210 local terms energy: -164.519943 where: bonds (distance) C4'-P energy: -36.432 bonds (distance) P-C4' energy: -41.689 flat angles C4'-P-C4' energy: -41.480 flat angles P-C4'-P energy: -26.696 tors. eta vs tors. theta energy: -18.224 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: 5 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -521.170277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.170277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.570277 (E_RNA) where: Base-Base interactions energy: -282.070 where: short stacking energy: -125.970 Base-Backbone interact. energy: 2.370 local terms energy: -165.869535 where: bonds (distance) C4'-P energy: -39.451 bonds (distance) P-C4' energy: -45.342 flat angles C4'-P-C4' energy: -47.355 flat angles P-C4'-P energy: -22.151 tors. eta vs tors. theta energy: -11.570 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: 1, replica: 10 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -962.911164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.911164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.711164 (E_RNA) where: Base-Base interactions energy: -582.289 where: short stacking energy: -258.577 Base-Backbone interact. energy: 0.396 local terms energy: -274.818211 where: bonds (distance) C4'-P energy: -48.716 bonds (distance) P-C4' energy: -54.680 flat angles C4'-P-C4' energy: -60.481 flat angles P-C4'-P energy: -41.694 tors. eta vs tors. theta energy: -69.247 Dist. restrs. and SS energy: -106.200 (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: 27 Temperature: 0.950000 Total energy: -925.062858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.062858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.262858 (E_RNA) where: Base-Base interactions energy: -544.438 where: short stacking energy: -253.328 Base-Backbone interact. energy: -0.686 local terms energy: -261.139188 where: bonds (distance) C4'-P energy: -49.420 bonds (distance) P-C4' energy: -52.971 flat angles C4'-P-C4' energy: -60.399 flat angles P-C4'-P energy: -29.484 tors. eta vs tors. theta energy: -68.865 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: 3, replica: 4 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -894.330720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.330720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.130720 (E_RNA) where: Base-Base interactions energy: -575.760 where: short stacking energy: -234.502 Base-Backbone interact. energy: 0.490 local terms energy: -257.860787 where: bonds (distance) C4'-P energy: -50.644 bonds (distance) P-C4' energy: -53.207 flat angles C4'-P-C4' energy: -55.724 flat angles P-C4'-P energy: -35.680 tors. eta vs tors. theta energy: -62.605 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: 4, replica: 6 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -823.768358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.768358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.968358 (E_RNA) where: Base-Base interactions energy: -477.551 where: short stacking energy: -203.628 Base-Backbone interact. energy: -0.633 local terms energy: -253.784568 where: bonds (distance) C4'-P energy: -50.019 bonds (distance) P-C4' energy: -52.677 flat angles C4'-P-C4' energy: -57.028 flat angles P-C4'-P energy: -44.109 tors. eta vs tors. theta energy: -49.952 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: 5, replica: 1 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -829.857445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.857445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.057445 (E_RNA) where: Base-Base interactions energy: -517.397 where: short stacking energy: -221.435 Base-Backbone interact. energy: -0.254 local terms energy: -256.406952 where: bonds (distance) C4'-P energy: -45.800 bonds (distance) P-C4' energy: -52.272 flat angles C4'-P-C4' energy: -60.615 flat angles P-C4'-P energy: -30.614 tors. eta vs tors. theta energy: -67.105 Dist. restrs. and SS energy: -55.800 (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: -717.802079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.802079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.202079 (E_RNA) where: Base-Base interactions energy: -404.389 where: short stacking energy: -176.755 Base-Backbone interact. energy: -1.416 local terms energy: -218.397573 where: bonds (distance) C4'-P energy: -43.353 bonds (distance) P-C4' energy: -55.583 flat angles C4'-P-C4' energy: -45.968 flat angles P-C4'-P energy: -31.722 tors. eta vs tors. theta energy: -41.771 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: 7, replica: 2 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -666.191533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.191533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.191533 (E_RNA) where: Base-Base interactions energy: -408.861 where: short stacking energy: -184.487 Base-Backbone interact. energy: -1.871 local terms energy: -219.459475 where: bonds (distance) C4'-P energy: -44.337 bonds (distance) P-C4' energy: -48.870 flat angles C4'-P-C4' energy: -52.136 flat angles P-C4'-P energy: -22.002 tors. eta vs tors. theta energy: -52.115 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: 8, replica: 3 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -601.369833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.369833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.969833 (E_RNA) where: Base-Base interactions energy: -308.844 where: short stacking energy: -146.449 Base-Backbone interact. energy: -0.007 local terms energy: -206.118809 where: bonds (distance) C4'-P energy: -49.911 bonds (distance) P-C4' energy: -46.404 flat angles C4'-P-C4' energy: -53.713 flat angles P-C4'-P energy: -22.707 tors. eta vs tors. theta energy: -33.382 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: 9, replica: 8 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -596.862745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.862745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.062745 (E_RNA) where: Base-Base interactions energy: -300.000 where: short stacking energy: -139.741 Base-Backbone interact. energy: -0.372 local terms energy: -204.690724 where: bonds (distance) C4'-P energy: -52.115 bonds (distance) P-C4' energy: -52.557 flat angles C4'-P-C4' energy: -46.635 flat angles P-C4'-P energy: -28.550 tors. eta vs tors. theta energy: -24.834 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: 10, replica: 5 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -507.837094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.837094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.037094 (E_RNA) where: Base-Base interactions energy: -281.128 where: short stacking energy: -120.045 Base-Backbone interact. energy: -0.611 local terms energy: -143.298156 where: bonds (distance) C4'-P energy: -41.223 bonds (distance) P-C4' energy: -38.268 flat angles C4'-P-C4' energy: -36.546 flat angles P-C4'-P energy: -28.393 tors. eta vs tors. theta energy: 1.132 Dist. restrs. and SS energy: -82.800 (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: 28 Temperature: 0.900000 Total energy: -955.907335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.907335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.307335 (E_RNA) where: Base-Base interactions energy: -560.578 where: short stacking energy: -260.340 Base-Backbone interact. energy: -2.230 local terms energy: -272.499169 where: bonds (distance) C4'-P energy: -48.691 bonds (distance) P-C4' energy: -50.677 flat angles C4'-P-C4' energy: -56.480 flat angles P-C4'-P energy: -46.105 tors. eta vs tors. theta energy: -70.545 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: 2, replica: 10 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -937.267139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.267139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.267139 (E_RNA) where: Base-Base interactions energy: -553.673 where: short stacking energy: -251.665 Base-Backbone interact. energy: -0.905 local terms energy: -274.689233 where: bonds (distance) C4'-P energy: -55.542 bonds (distance) P-C4' energy: -51.647 flat angles C4'-P-C4' energy: -60.004 flat angles P-C4'-P energy: -38.593 tors. eta vs tors. theta energy: -68.904 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: 3, replica: 4 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -892.733153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.733153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.933153 (E_RNA) where: Base-Base interactions energy: -569.968 where: short stacking energy: -240.753 Base-Backbone interact. energy: -0.957 local terms energy: -257.007761 where: bonds (distance) C4'-P energy: -51.319 bonds (distance) P-C4' energy: -49.132 flat angles C4'-P-C4' energy: -56.266 flat angles P-C4'-P energy: -38.310 tors. eta vs tors. theta energy: -61.980 Dist. restrs. and SS energy: -64.800 (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: 28 Temperature: 1.050000 Total energy: -847.806456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.806456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.206456 (E_RNA) where: Base-Base interactions energy: -511.954 where: short stacking energy: -221.107 Base-Backbone interact. energy: -0.118 local terms energy: -242.134140 where: bonds (distance) C4'-P energy: -42.461 bonds (distance) P-C4' energy: -55.337 flat angles C4'-P-C4' energy: -58.693 flat angles P-C4'-P energy: -30.921 tors. eta vs tors. theta energy: -54.722 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: 5, replica: 1 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -855.668285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.668285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.068285 (E_RNA) where: Base-Base interactions energy: -541.415 where: short stacking energy: -237.142 Base-Backbone interact. energy: -0.901 local terms energy: -255.753137 where: bonds (distance) C4'-P energy: -47.195 bonds (distance) P-C4' energy: -34.431 flat angles C4'-P-C4' energy: -62.584 flat angles P-C4'-P energy: -39.765 tors. eta vs tors. theta energy: -71.778 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: 6, replica: 9 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -714.646400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.646400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.846400 (E_RNA) where: Base-Base interactions energy: -404.957 where: short stacking energy: -167.167 Base-Backbone interact. energy: -1.398 local terms energy: -216.491139 where: bonds (distance) C4'-P energy: -45.433 bonds (distance) P-C4' energy: -45.242 flat angles C4'-P-C4' energy: -48.130 flat angles P-C4'-P energy: -37.487 tors. eta vs tors. theta energy: -40.199 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: 7, replica: 3 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -605.703778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.703778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.503778 (E_RNA) where: Base-Base interactions energy: -301.906 where: short stacking energy: -139.508 Base-Backbone interact. energy: 5.636 local terms energy: -221.233821 where: bonds (distance) C4'-P energy: -52.104 bonds (distance) P-C4' energy: -57.585 flat angles C4'-P-C4' energy: -55.448 flat angles P-C4'-P energy: -29.703 tors. eta vs tors. theta energy: -26.394 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: 8, replica: 2 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -569.247935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.247935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.647935 (E_RNA) where: Base-Base interactions energy: -348.599 where: short stacking energy: -148.012 Base-Backbone interact. energy: 0.020 local terms energy: -172.068533 where: bonds (distance) C4'-P energy: -35.210 bonds (distance) P-C4' energy: -52.095 flat angles C4'-P-C4' energy: -45.040 flat angles P-C4'-P energy: -20.238 tors. eta vs tors. theta energy: -19.486 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: 9, replica: 5 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -560.336171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.336171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.936171 (E_RNA) where: Base-Base interactions energy: -318.997 where: short stacking energy: -112.227 Base-Backbone interact. energy: 2.156 local terms energy: -157.094955 where: bonds (distance) C4'-P energy: -32.445 bonds (distance) P-C4' energy: -44.491 flat angles C4'-P-C4' energy: -44.653 flat angles P-C4'-P energy: -26.519 tors. eta vs tors. theta energy: -8.987 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: 10, replica: 8 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -575.885893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.885893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.485894 (E_RNA) where: Base-Base interactions energy: -295.905 where: short stacking energy: -139.665 Base-Backbone interact. energy: -0.576 local terms energy: -193.005352 where: bonds (distance) C4'-P energy: -40.461 bonds (distance) P-C4' energy: -51.233 flat angles C4'-P-C4' energy: -38.728 flat angles P-C4'-P energy: -27.400 tors. eta vs tors. theta energy: -35.184 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: 29 Temperature: 0.900000 Total energy: -966.114824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.114824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.514824 (E_RNA) where: Base-Base interactions energy: -573.332 where: short stacking energy: -245.520 Base-Backbone interact. energy: -1.199 local terms energy: -270.983193 where: bonds (distance) C4'-P energy: -50.852 bonds (distance) P-C4' energy: -59.328 flat angles C4'-P-C4' energy: -56.866 flat angles P-C4'-P energy: -36.082 tors. eta vs tors. theta energy: -67.856 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: 2, replica: 10 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -975.177246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.177246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.777246 (E_RNA) where: Base-Base interactions energy: -602.571 where: short stacking energy: -246.908 Base-Backbone interact. energy: -1.177 local terms energy: -267.029185 where: bonds (distance) C4'-P energy: -56.032 bonds (distance) P-C4' energy: -55.217 flat angles C4'-P-C4' energy: -62.152 flat angles P-C4'-P energy: -33.775 tors. eta vs tors. theta energy: -59.852 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: 3, replica: 4 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -879.149344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.149344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.349344 (E_RNA) where: Base-Base interactions energy: -558.943 where: short stacking energy: -230.916 Base-Backbone interact. energy: 2.579 local terms energy: -257.984903 where: bonds (distance) C4'-P energy: -52.941 bonds (distance) P-C4' energy: -52.803 flat angles C4'-P-C4' energy: -52.622 flat angles P-C4'-P energy: -36.859 tors. eta vs tors. theta energy: -62.760 Dist. restrs. and SS energy: -64.800 (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: 29 Temperature: 1.050000 Total energy: -876.613789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.613789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.613789 (E_RNA) where: Base-Base interactions energy: -558.670 where: short stacking energy: -255.543 Base-Backbone interact. energy: 3.145 local terms energy: -267.089439 where: bonds (distance) C4'-P energy: -54.114 bonds (distance) P-C4' energy: -50.959 flat angles C4'-P-C4' energy: -52.965 flat angles P-C4'-P energy: -33.423 tors. eta vs tors. theta energy: -75.628 Dist. restrs. and SS energy: -54.000 (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: 29 Temperature: 1.100000 Total energy: -815.426353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.426353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.626353 (E_RNA) where: Base-Base interactions energy: -480.508 where: short stacking energy: -206.203 Base-Backbone interact. energy: -1.961 local terms energy: -241.157993 where: bonds (distance) C4'-P energy: -38.765 bonds (distance) P-C4' energy: -56.525 flat angles C4'-P-C4' energy: -56.594 flat angles P-C4'-P energy: -28.946 tors. eta vs tors. theta energy: -60.328 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: 6, replica: 9 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -686.137421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.137421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.337421 (E_RNA) where: Base-Base interactions energy: -374.899 where: short stacking energy: -162.731 Base-Backbone interact. energy: -1.077 local terms energy: -218.361025 where: bonds (distance) C4'-P energy: -53.357 bonds (distance) P-C4' energy: -54.716 flat angles C4'-P-C4' energy: -52.609 flat angles P-C4'-P energy: -18.989 tors. eta vs tors. theta energy: -38.690 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: 7, replica: 3 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -626.008513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.008513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.008513 (E_RNA) where: Base-Base interactions energy: -336.280 where: short stacking energy: -143.586 Base-Backbone interact. energy: -0.062 local terms energy: -199.667205 where: bonds (distance) C4'-P energy: -40.288 bonds (distance) P-C4' energy: -46.173 flat angles C4'-P-C4' energy: -47.749 flat angles P-C4'-P energy: -34.450 tors. eta vs tors. theta energy: -31.007 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: 8, replica: 5 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -608.363166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.363166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.563166 (E_RNA) where: Base-Base interactions energy: -340.023 where: short stacking energy: -156.164 Base-Backbone interact. energy: -0.615 local terms energy: -184.926072 where: bonds (distance) C4'-P energy: -47.804 bonds (distance) P-C4' energy: -47.840 flat angles C4'-P-C4' energy: -38.241 flat angles P-C4'-P energy: -28.404 tors. eta vs tors. theta energy: -22.637 Dist. restrs. and SS energy: -82.800 (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: 29 Temperature: 1.300000 Total energy: -512.297525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.297525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.097525 (E_RNA) where: Base-Base interactions energy: -303.879 where: short stacking energy: -135.294 Base-Backbone interact. energy: 1.005 local terms energy: -166.222821 where: bonds (distance) C4'-P energy: -37.489 bonds (distance) P-C4' energy: -43.943 flat angles C4'-P-C4' energy: -39.842 flat angles P-C4'-P energy: -21.176 tors. eta vs tors. theta energy: -23.774 Dist. restrs. and SS energy: -43.200 (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: 29 Temperature: 1.350000 Total energy: -589.680368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.680368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.080368 (E_RNA) where: Base-Base interactions energy: -322.470 where: short stacking energy: -136.142 Base-Backbone interact. energy: -0.413 local terms energy: -173.197068 where: bonds (distance) C4'-P energy: -39.553 bonds (distance) P-C4' energy: -40.961 flat angles C4'-P-C4' energy: -39.093 flat angles P-C4'-P energy: -25.483 tors. eta vs tors. theta energy: -28.107 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: 1, replica: 7 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -971.724049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.724049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.324049 (E_RNA) where: Base-Base interactions energy: -562.303 where: short stacking energy: -238.388 Base-Backbone interact. energy: -1.850 local terms energy: -285.171655 where: bonds (distance) C4'-P energy: -58.983 bonds (distance) P-C4' energy: -58.527 flat angles C4'-P-C4' energy: -53.554 flat angles P-C4'-P energy: -39.986 tors. eta vs tors. theta energy: -74.122 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: 2, replica: 10 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -967.467337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.467337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.267337 (E_RNA) where: Base-Base interactions energy: -600.291 where: short stacking energy: -244.495 Base-Backbone interact. energy: -2.125 local terms energy: -258.851554 where: bonds (distance) C4'-P energy: -55.355 bonds (distance) P-C4' energy: -52.368 flat angles C4'-P-C4' energy: -53.913 flat angles P-C4'-P energy: -35.633 tors. eta vs tors. theta energy: -61.583 Dist. restrs. and SS energy: -106.200 (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: 30 Temperature: 1.000000 Total energy: -862.363918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.363918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.363918 (E_RNA) where: Base-Base interactions energy: -568.251 where: short stacking energy: -224.811 Base-Backbone interact. energy: -1.019 local terms energy: -230.093837 where: bonds (distance) C4'-P energy: -48.721 bonds (distance) P-C4' energy: -51.895 flat angles C4'-P-C4' energy: -53.425 flat angles P-C4'-P energy: -26.345 tors. eta vs tors. theta energy: -49.709 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: 4, replica: 1 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -847.429315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.429315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.829315 (E_RNA) where: Base-Base interactions energy: -532.828 where: short stacking energy: -240.621 Base-Backbone interact. energy: -0.864 local terms energy: -256.137317 where: bonds (distance) C4'-P energy: -45.193 bonds (distance) P-C4' energy: -52.147 flat angles C4'-P-C4' energy: -54.108 flat angles P-C4'-P energy: -38.703 tors. eta vs tors. theta energy: -65.986 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: 5, replica: 6 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -808.870215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.870215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.070215 (E_RNA) where: Base-Base interactions energy: -477.566 where: short stacking energy: -190.981 Base-Backbone interact. energy: -0.294 local terms energy: -239.210163 where: bonds (distance) C4'-P energy: -46.159 bonds (distance) P-C4' energy: -41.555 flat angles C4'-P-C4' energy: -53.567 flat angles P-C4'-P energy: -42.298 tors. eta vs tors. theta energy: -55.632 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: 6, replica: 9 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -723.654518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.654518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.654518 (E_RNA) where: Base-Base interactions energy: -410.703 where: short stacking energy: -179.114 Base-Backbone interact. energy: 2.164 local terms energy: -225.115918 where: bonds (distance) C4'-P energy: -40.035 bonds (distance) P-C4' energy: -51.963 flat angles C4'-P-C4' energy: -53.673 flat angles P-C4'-P energy: -38.812 tors. eta vs tors. theta energy: -40.633 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: 7, replica: 5 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -611.107480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.107480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.507480 (E_RNA) where: Base-Base interactions energy: -323.032 where: short stacking energy: -141.963 Base-Backbone interact. energy: -1.795 local terms energy: -201.679621 where: bonds (distance) C4'-P energy: -43.655 bonds (distance) P-C4' energy: -48.141 flat angles C4'-P-C4' energy: -49.850 flat angles P-C4'-P energy: -32.225 tors. eta vs tors. theta energy: -27.808 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: 8, replica: 3 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -609.158825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.158825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.358825 (E_RNA) where: Base-Base interactions energy: -295.891 where: short stacking energy: -131.462 Base-Backbone interact. energy: 0.978 local terms energy: -222.446791 where: bonds (distance) C4'-P energy: -49.831 bonds (distance) P-C4' energy: -60.204 flat angles C4'-P-C4' energy: -55.747 flat angles P-C4'-P energy: -31.756 tors. eta vs tors. theta energy: -24.908 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: 30 Temperature: 1.300000 Total energy: -632.670335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.670335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.070335 (E_RNA) where: Base-Base interactions energy: -351.563 where: short stacking energy: -160.545 Base-Backbone interact. energy: 1.985 local terms energy: -189.492549 where: bonds (distance) C4'-P energy: -48.542 bonds (distance) P-C4' energy: -43.896 flat angles C4'-P-C4' energy: -38.301 flat angles P-C4'-P energy: -33.453 tors. eta vs tors. theta energy: -25.300 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: 30 Temperature: 1.350000 Total energy: -471.819293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.819293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.619293 (E_RNA) where: Base-Base interactions energy: -233.006 where: short stacking energy: -105.696 Base-Backbone interact. energy: -0.683 local terms energy: -176.930030 where: bonds (distance) C4'-P energy: -55.558 bonds (distance) P-C4' energy: -44.707 flat angles C4'-P-C4' energy: -41.298 flat angles P-C4'-P energy: -25.853 tors. eta vs tors. theta energy: -9.514 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: 7 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -959.921196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.921196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.121196 (E_RNA) where: Base-Base interactions energy: -564.115 where: short stacking energy: -244.789 Base-Backbone interact. energy: -0.712 local terms energy: -276.293649 where: bonds (distance) C4'-P energy: -48.000 bonds (distance) P-C4' energy: -57.573 flat angles C4'-P-C4' energy: -64.437 flat angles P-C4'-P energy: -38.049 tors. eta vs tors. theta energy: -68.235 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: 2, replica: 10 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -956.153696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.153696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.153696 (E_RNA) where: Base-Base interactions energy: -580.676 where: short stacking energy: -239.304 Base-Backbone interact. energy: -2.389 local terms energy: -265.087952 where: bonds (distance) C4'-P energy: -54.724 bonds (distance) P-C4' energy: -55.764 flat angles C4'-P-C4' energy: -54.996 flat angles P-C4'-P energy: -41.111 tors. eta vs tors. theta energy: -58.492 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: 3, replica: 4 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -898.175275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.175275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.375275 (E_RNA) where: Base-Base interactions energy: -578.694 where: short stacking energy: -237.382 Base-Backbone interact. energy: -2.143 local terms energy: -252.538131 where: bonds (distance) C4'-P energy: -42.038 bonds (distance) P-C4' energy: -59.290 flat angles C4'-P-C4' energy: -57.880 flat angles P-C4'-P energy: -28.163 tors. eta vs tors. theta energy: -65.167 Dist. restrs. and SS energy: -64.800 (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: 31 Temperature: 1.050000 Total energy: -870.200262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.200262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.600262 (E_RNA) where: Base-Base interactions energy: -548.893 where: short stacking energy: -248.116 Base-Backbone interact. energy: 1.261 local terms energy: -264.968078 where: bonds (distance) C4'-P energy: -47.822 bonds (distance) P-C4' energy: -53.804 flat angles C4'-P-C4' energy: -53.058 flat angles P-C4'-P energy: -39.786 tors. eta vs tors. theta energy: -70.498 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: 5, replica: 6 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -823.188706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.188706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.388706 (E_RNA) where: Base-Base interactions energy: -488.446 where: short stacking energy: -193.370 Base-Backbone interact. energy: 3.720 local terms energy: -246.663179 where: bonds (distance) C4'-P energy: -54.826 bonds (distance) P-C4' energy: -57.471 flat angles C4'-P-C4' energy: -58.659 flat angles P-C4'-P energy: -30.432 tors. eta vs tors. theta energy: -45.275 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: 6, replica: 9 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -734.523287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.523287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.523287 (E_RNA) where: Base-Base interactions energy: -418.043 where: short stacking energy: -175.981 Base-Backbone interact. energy: -0.972 local terms energy: -225.507752 where: bonds (distance) C4'-P energy: -42.704 bonds (distance) P-C4' energy: -54.972 flat angles C4'-P-C4' energy: -61.704 flat angles P-C4'-P energy: -24.921 tors. eta vs tors. theta energy: -41.205 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: 7, replica: 5 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -657.612728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.612728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.212728 (E_RNA) where: Base-Base interactions energy: -363.109 where: short stacking energy: -162.552 Base-Backbone interact. energy: -0.426 local terms energy: -207.677762 where: bonds (distance) C4'-P energy: -52.460 bonds (distance) P-C4' energy: -45.268 flat angles C4'-P-C4' energy: -44.555 flat angles P-C4'-P energy: -30.171 tors. eta vs tors. theta energy: -35.225 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: 8, replica: 3 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -629.155468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.155468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.355468 (E_RNA) where: Base-Base interactions energy: -323.319 where: short stacking energy: -153.894 Base-Backbone interact. energy: 1.780 local terms energy: -215.816644 where: bonds (distance) C4'-P energy: -45.378 bonds (distance) P-C4' energy: -49.340 flat angles C4'-P-C4' energy: -51.637 flat angles P-C4'-P energy: -33.208 tors. eta vs tors. theta energy: -36.254 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: 31 Temperature: 1.300000 Total energy: -607.831827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.831827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.831827 (E_RNA) where: Base-Base interactions energy: -350.211 where: short stacking energy: -155.592 Base-Backbone interact. energy: 0.422 local terms energy: -168.042851 where: bonds (distance) C4'-P energy: -26.583 bonds (distance) P-C4' energy: -38.790 flat angles C4'-P-C4' energy: -44.636 flat angles P-C4'-P energy: -30.840 tors. eta vs tors. theta energy: -27.194 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: 10, replica: 2 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -451.144336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.144336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.344336 (E_RNA) where: Base-Base interactions energy: -226.190 where: short stacking energy: -108.993 Base-Backbone interact. energy: -0.846 local terms energy: -168.308449 where: bonds (distance) C4'-P energy: -36.280 bonds (distance) P-C4' energy: -44.661 flat angles C4'-P-C4' energy: -44.421 flat angles P-C4'-P energy: -24.671 tors. eta vs tors. theta energy: -18.275 Dist. restrs. and SS energy: -55.800 (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: 32 Temperature: 0.900000 Total energy: -975.228882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.228882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.828882 (E_RNA) where: Base-Base interactions energy: -593.702 where: short stacking energy: -226.436 Base-Backbone interact. energy: -1.808 local terms energy: -275.318405 where: bonds (distance) C4'-P energy: -57.076 bonds (distance) P-C4' energy: -53.410 flat angles C4'-P-C4' energy: -60.789 flat angles P-C4'-P energy: -42.597 tors. eta vs tors. theta energy: -61.447 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: 2, replica: 7 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -957.406198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.406198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.606198 (E_RNA) where: Base-Base interactions energy: -563.589 where: short stacking energy: -235.342 Base-Backbone interact. energy: -1.262 local terms energy: -273.754570 where: bonds (distance) C4'-P energy: -48.524 bonds (distance) P-C4' energy: -59.555 flat angles C4'-P-C4' energy: -55.276 flat angles P-C4'-P energy: -40.062 tors. eta vs tors. theta energy: -70.338 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: 3, replica: 1 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -894.902204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.902204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.302204 (E_RNA) where: Base-Base interactions energy: -563.983 where: short stacking energy: -242.709 Base-Backbone interact. energy: -0.530 local terms energy: -272.788983 where: bonds (distance) C4'-P energy: -48.359 bonds (distance) P-C4' energy: -56.606 flat angles C4'-P-C4' energy: -60.947 flat angles P-C4'-P energy: -33.490 tors. eta vs tors. theta energy: -73.387 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: 4, replica: 4 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -882.083979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.083979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.083979 (E_RNA) where: Base-Base interactions energy: -563.801 where: short stacking energy: -223.473 Base-Backbone interact. energy: -0.850 local terms energy: -254.432368 where: bonds (distance) C4'-P energy: -54.588 bonds (distance) P-C4' energy: -50.828 flat angles C4'-P-C4' energy: -58.379 flat angles P-C4'-P energy: -35.458 tors. eta vs tors. theta energy: -55.180 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: 5, replica: 6 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -787.963979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.963979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.363979 (E_RNA) where: Base-Base interactions energy: -456.801 where: short stacking energy: -197.105 Base-Backbone interact. energy: 0.181 local terms energy: -237.743870 where: bonds (distance) C4'-P energy: -45.614 bonds (distance) P-C4' energy: -55.556 flat angles C4'-P-C4' energy: -51.287 flat angles P-C4'-P energy: -33.351 tors. eta vs tors. theta energy: -51.936 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: 6, replica: 9 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -702.306028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.306028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.306028 (E_RNA) where: Base-Base interactions energy: -379.790 where: short stacking energy: -172.763 Base-Backbone interact. energy: 1.351 local terms energy: -233.867489 where: bonds (distance) C4'-P energy: -52.576 bonds (distance) P-C4' energy: -50.871 flat angles C4'-P-C4' energy: -48.833 flat angles P-C4'-P energy: -34.554 tors. eta vs tors. theta energy: -47.033 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: 7, replica: 3 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -654.242707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.242707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.642707 (E_RNA) where: Base-Base interactions energy: -366.296 where: short stacking energy: -167.373 Base-Backbone interact. energy: -0.349 local terms energy: -193.997798 where: bonds (distance) C4'-P energy: -40.353 bonds (distance) P-C4' energy: -46.446 flat angles C4'-P-C4' energy: -41.493 flat angles P-C4'-P energy: -30.849 tors. eta vs tors. theta energy: -34.856 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: 8, replica: 5 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -672.054560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.054560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.454560 (E_RNA) where: Base-Base interactions energy: -376.845 where: short stacking energy: -181.002 Base-Backbone interact. energy: -0.968 local terms energy: -209.642034 where: bonds (distance) C4'-P energy: -50.005 bonds (distance) P-C4' energy: -36.985 flat angles C4'-P-C4' energy: -53.285 flat angles P-C4'-P energy: -32.470 tors. eta vs tors. theta energy: -36.898 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: 9, replica: 8 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -599.074619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.074619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.274619 (E_RNA) where: Base-Base interactions energy: -321.658 where: short stacking energy: -145.858 Base-Backbone interact. energy: -0.015 local terms energy: -185.602047 where: bonds (distance) C4'-P energy: -41.270 bonds (distance) P-C4' energy: -46.827 flat angles C4'-P-C4' energy: -43.145 flat angles P-C4'-P energy: -26.660 tors. eta vs tors. theta energy: -27.701 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: 10, replica: 2 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -476.154185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.154185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.154185 (E_RNA) where: Base-Base interactions energy: -272.896 where: short stacking energy: -96.676 Base-Backbone interact. energy: -1.712 local terms energy: -147.546328 where: bonds (distance) C4'-P energy: -33.845 bonds (distance) P-C4' energy: -42.966 flat angles C4'-P-C4' energy: -41.250 flat angles P-C4'-P energy: -21.957 tors. eta vs tors. theta energy: -7.528 Dist. restrs. and SS energy: -54.000 (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: 33 Temperature: 0.900000 Total energy: -975.903939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.903939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.703939 (E_RNA) where: Base-Base interactions energy: -604.806 where: short stacking energy: -240.189 Base-Backbone interact. energy: 0.398 local terms energy: -265.296140 where: bonds (distance) C4'-P energy: -52.359 bonds (distance) P-C4' energy: -54.130 flat angles C4'-P-C4' energy: -62.136 flat angles P-C4'-P energy: -37.214 tors. eta vs tors. theta energy: -59.457 Dist. restrs. and SS energy: -106.200 (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: 33 Temperature: 0.950000 Total energy: -943.729555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.729555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.129555 (E_RNA) where: Base-Base interactions energy: -547.256 where: short stacking energy: -228.767 Base-Backbone interact. energy: 1.246 local terms energy: -277.118902 where: bonds (distance) C4'-P energy: -50.249 bonds (distance) P-C4' energy: -58.192 flat angles C4'-P-C4' energy: -57.610 flat angles P-C4'-P energy: -40.883 tors. eta vs tors. theta energy: -70.185 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: 3, replica: 1 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -904.846237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.846237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.246237 (E_RNA) where: Base-Base interactions energy: -564.845 where: short stacking energy: -259.023 Base-Backbone interact. energy: -0.063 local terms energy: -282.338152 where: bonds (distance) C4'-P energy: -52.940 bonds (distance) P-C4' energy: -50.347 flat angles C4'-P-C4' energy: -60.172 flat angles P-C4'-P energy: -36.505 tors. eta vs tors. theta energy: -82.374 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: 4, replica: 4 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -889.318436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.318436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.518436 (E_RNA) where: Base-Base interactions energy: -565.380 where: short stacking energy: -233.108 Base-Backbone interact. energy: -0.477 local terms energy: -258.661401 where: bonds (distance) C4'-P energy: -49.829 bonds (distance) P-C4' energy: -46.186 flat angles C4'-P-C4' energy: -63.149 flat angles P-C4'-P energy: -38.848 tors. eta vs tors. theta energy: -60.649 Dist. restrs. and SS energy: -64.800 (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: 33 Temperature: 1.100000 Total energy: -819.032160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.032160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.032160 (E_RNA) where: Base-Base interactions energy: -493.500 where: short stacking energy: -213.439 Base-Backbone interact. energy: -0.813 local terms energy: -234.718717 where: bonds (distance) C4'-P energy: -44.322 bonds (distance) P-C4' energy: -49.931 flat angles C4'-P-C4' energy: -52.717 flat angles P-C4'-P energy: -32.761 tors. eta vs tors. theta energy: -54.988 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: 9 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -684.315859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.315859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.715859 (E_RNA) where: Base-Base interactions energy: -390.518 where: short stacking energy: -151.801 Base-Backbone interact. energy: -1.106 local terms energy: -199.091530 where: bonds (distance) C4'-P energy: -39.393 bonds (distance) P-C4' energy: -52.328 flat angles C4'-P-C4' energy: -57.038 flat angles P-C4'-P energy: -27.252 tors. eta vs tors. theta energy: -23.080 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: 7, replica: 3 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -700.900505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.900505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.100505 (E_RNA) where: Base-Base interactions energy: -405.251 where: short stacking energy: -162.656 Base-Backbone interact. energy: -0.260 local terms energy: -203.589368 where: bonds (distance) C4'-P energy: -44.904 bonds (distance) P-C4' energy: -51.635 flat angles C4'-P-C4' energy: -54.432 flat angles P-C4'-P energy: -21.388 tors. eta vs tors. theta energy: -31.230 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: 8 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -618.277493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.277493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.677493 (E_RNA) where: Base-Base interactions energy: -332.745 where: short stacking energy: -170.161 Base-Backbone interact. energy: -0.784 local terms energy: -191.147981 where: bonds (distance) C4'-P energy: -37.502 bonds (distance) P-C4' energy: -55.013 flat angles C4'-P-C4' energy: -39.513 flat angles P-C4'-P energy: -24.692 tors. eta vs tors. theta energy: -34.427 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: 9, replica: 5 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -579.100849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.100849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.500849 (E_RNA) where: Base-Base interactions energy: -332.279 where: short stacking energy: -130.156 Base-Backbone interact. energy: -0.795 local terms energy: -161.427408 where: bonds (distance) C4'-P energy: -38.135 bonds (distance) P-C4' energy: -51.933 flat angles C4'-P-C4' energy: -36.404 flat angles P-C4'-P energy: -21.476 tors. eta vs tors. theta energy: -13.480 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: 2 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -473.588443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.588443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.988443 (E_RNA) where: Base-Base interactions energy: -229.144 where: short stacking energy: -118.015 Base-Backbone interact. energy: -0.799 local terms energy: -186.045557 where: bonds (distance) C4'-P energy: -38.120 bonds (distance) P-C4' energy: -46.507 flat angles C4'-P-C4' energy: -48.230 flat angles P-C4'-P energy: -31.675 tors. eta vs tors. theta energy: -21.513 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: 1, replica: 7 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -953.878713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.878713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.278713 (E_RNA) where: Base-Base interactions energy: -567.387 where: short stacking energy: -250.679 Base-Backbone interact. energy: 0.031 local terms energy: -265.923126 where: bonds (distance) C4'-P energy: -50.971 bonds (distance) P-C4' energy: -52.893 flat angles C4'-P-C4' energy: -49.405 flat angles P-C4'-P energy: -38.045 tors. eta vs tors. theta energy: -74.609 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: 2, replica: 10 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -944.608029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.608029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.608029 (E_RNA) where: Base-Base interactions energy: -561.713 where: short stacking energy: -223.073 Base-Backbone interact. energy: 1.050 local terms energy: -275.944858 where: bonds (distance) C4'-P energy: -62.127 bonds (distance) P-C4' energy: -58.288 flat angles C4'-P-C4' energy: -57.455 flat angles P-C4'-P energy: -44.515 tors. eta vs tors. theta energy: -53.560 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: 3, replica: 1 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -883.327603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.327603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.527603 (E_RNA) where: Base-Base interactions energy: -564.957 where: short stacking energy: -252.616 Base-Backbone interact. energy: -0.164 local terms energy: -262.406332 where: bonds (distance) C4'-P energy: -56.636 bonds (distance) P-C4' energy: -46.037 flat angles C4'-P-C4' energy: -51.839 flat angles P-C4'-P energy: -38.350 tors. eta vs tors. theta energy: -69.545 Dist. restrs. and SS energy: -55.800 (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: 34 Temperature: 1.050000 Total energy: -874.849254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.849254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.049254 (E_RNA) where: Base-Base interactions energy: -566.486 where: short stacking energy: -228.213 Base-Backbone interact. energy: 0.779 local terms energy: -244.342593 where: bonds (distance) C4'-P energy: -52.678 bonds (distance) P-C4' energy: -41.151 flat angles C4'-P-C4' energy: -56.268 flat angles P-C4'-P energy: -36.515 tors. eta vs tors. theta energy: -57.731 Dist. restrs. and SS energy: -64.800 (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: 34 Temperature: 1.100000 Total energy: -863.209842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.209842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.209842 (E_RNA) where: Base-Base interactions energy: -516.150 where: short stacking energy: -219.203 Base-Backbone interact. energy: 5.129 local terms energy: -262.188596 where: bonds (distance) C4'-P energy: -53.856 bonds (distance) P-C4' energy: -51.816 flat angles C4'-P-C4' energy: -60.750 flat angles P-C4'-P energy: -40.658 tors. eta vs tors. theta energy: -55.109 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: 9 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -683.809145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.809145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.209145 (E_RNA) where: Base-Base interactions energy: -370.435 where: short stacking energy: -173.327 Base-Backbone interact. energy: -1.029 local terms energy: -218.744955 where: bonds (distance) C4'-P energy: -44.223 bonds (distance) P-C4' energy: -51.505 flat angles C4'-P-C4' energy: -51.594 flat angles P-C4'-P energy: -28.542 tors. eta vs tors. theta energy: -42.882 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: 7, replica: 3 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -674.139316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.139316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.339316 (E_RNA) where: Base-Base interactions energy: -368.774 where: short stacking energy: -158.729 Base-Backbone interact. energy: -0.820 local terms energy: -212.745202 where: bonds (distance) C4'-P energy: -49.700 bonds (distance) P-C4' energy: -50.752 flat angles C4'-P-C4' energy: -53.033 flat angles P-C4'-P energy: -26.616 tors. eta vs tors. theta energy: -32.644 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: 8 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -604.580407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.580407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.980407 (E_RNA) where: Base-Base interactions energy: -325.202 where: short stacking energy: -153.230 Base-Backbone interact. energy: -0.143 local terms energy: -185.635189 where: bonds (distance) C4'-P energy: -38.064 bonds (distance) P-C4' energy: -46.487 flat angles C4'-P-C4' energy: -51.864 flat angles P-C4'-P energy: -18.382 tors. eta vs tors. theta energy: -30.839 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: 9, replica: 5 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -576.414696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.414696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.814696 (E_RNA) where: Base-Base interactions energy: -301.939 where: short stacking energy: -137.569 Base-Backbone interact. energy: -0.889 local terms energy: -188.985930 where: bonds (distance) C4'-P energy: -43.062 bonds (distance) P-C4' energy: -57.018 flat angles C4'-P-C4' energy: -40.880 flat angles P-C4'-P energy: -25.697 tors. eta vs tors. theta energy: -22.330 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: 2 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -447.344000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.344000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.544000 (E_RNA) where: Base-Base interactions energy: -213.952 where: short stacking energy: -114.125 Base-Backbone interact. energy: 1.019 local terms energy: -178.611012 where: bonds (distance) C4'-P energy: -46.016 bonds (distance) P-C4' energy: -51.046 flat angles C4'-P-C4' energy: -41.478 flat angles P-C4'-P energy: -31.247 tors. eta vs tors. theta energy: -8.823 Dist. restrs. and SS energy: -55.800 (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: 35 Temperature: 0.900000 Total energy: -959.490920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.490920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.690920 (E_RNA) where: Base-Base interactions energy: -561.252 where: short stacking energy: -251.852 Base-Backbone interact. energy: 0.204 local terms energy: -279.642681 where: bonds (distance) C4'-P energy: -62.441 bonds (distance) P-C4' energy: -54.550 flat angles C4'-P-C4' energy: -59.296 flat angles P-C4'-P energy: -36.068 tors. eta vs tors. theta energy: -67.287 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: 2, replica: 10 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -973.225600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.225600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.625600 (E_RNA) where: Base-Base interactions energy: -615.080 where: short stacking energy: -227.743 Base-Backbone interact. energy: -2.719 local terms energy: -252.825874 where: bonds (distance) C4'-P energy: -49.683 bonds (distance) P-C4' energy: -57.174 flat angles C4'-P-C4' energy: -54.723 flat angles P-C4'-P energy: -39.145 tors. eta vs tors. theta energy: -52.100 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: 3, replica: 1 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -899.877068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.877068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.277068 (E_RNA) where: Base-Base interactions energy: -577.052 where: short stacking energy: -253.119 Base-Backbone interact. energy: -0.535 local terms energy: -264.689757 where: bonds (distance) C4'-P energy: -47.100 bonds (distance) P-C4' energy: -41.253 flat angles C4'-P-C4' energy: -61.047 flat angles P-C4'-P energy: -33.996 tors. eta vs tors. theta energy: -81.293 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: 4, replica: 4 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -832.511830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.511830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.711830 (E_RNA) where: Base-Base interactions energy: -526.745 where: short stacking energy: -218.123 Base-Backbone interact. energy: -2.157 local terms energy: -238.809910 where: bonds (distance) C4'-P energy: -35.621 bonds (distance) P-C4' energy: -59.564 flat angles C4'-P-C4' energy: -43.508 flat angles P-C4'-P energy: -39.529 tors. eta vs tors. theta energy: -60.587 Dist. restrs. and SS energy: -64.800 (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: 35 Temperature: 1.100000 Total energy: -788.152555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.152555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.552555 (E_RNA) where: Base-Base interactions energy: -452.855 where: short stacking energy: -187.045 Base-Backbone interact. energy: -1.683 local terms energy: -240.014142 where: bonds (distance) C4'-P energy: -58.172 bonds (distance) P-C4' energy: -44.284 flat angles C4'-P-C4' energy: -47.087 flat angles P-C4'-P energy: -35.993 tors. eta vs tors. theta energy: -54.478 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: 6, replica: 9 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -745.073432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.073432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.273432 (E_RNA) where: Base-Base interactions energy: -419.097 where: short stacking energy: -187.021 Base-Backbone interact. energy: -0.141 local terms energy: -234.034640 where: bonds (distance) C4'-P energy: -50.647 bonds (distance) P-C4' energy: -48.342 flat angles C4'-P-C4' energy: -44.149 flat angles P-C4'-P energy: -39.214 tors. eta vs tors. theta energy: -51.683 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: 7, replica: 3 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -678.573054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.573054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.573054 (E_RNA) where: Base-Base interactions energy: -375.057 where: short stacking energy: -150.971 Base-Backbone interact. energy: 0.042 local terms energy: -213.557834 where: bonds (distance) C4'-P energy: -52.641 bonds (distance) P-C4' energy: -44.766 flat angles C4'-P-C4' energy: -49.637 flat angles P-C4'-P energy: -37.533 tors. eta vs tors. theta energy: -28.981 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: 8, replica: 5 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -603.140554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.140554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.540554 (E_RNA) where: Base-Base interactions energy: -334.539 where: short stacking energy: -140.012 Base-Backbone interact. energy: -2.529 local terms energy: -181.472105 where: bonds (distance) C4'-P energy: -51.477 bonds (distance) P-C4' energy: -39.860 flat angles C4'-P-C4' energy: -45.700 flat angles P-C4'-P energy: -27.681 tors. eta vs tors. theta energy: -16.754 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: 9, replica: 8 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -590.186435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.186435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.186435 (E_RNA) where: Base-Base interactions energy: -318.209 where: short stacking energy: -138.265 Base-Backbone interact. energy: -1.058 local terms energy: -180.919032 where: bonds (distance) C4'-P energy: -40.607 bonds (distance) P-C4' energy: -46.744 flat angles C4'-P-C4' energy: -53.165 flat angles P-C4'-P energy: -22.602 tors. eta vs tors. theta energy: -17.801 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: 10, replica: 2 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -432.668156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.668156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.468156 (E_RNA) where: Base-Base interactions energy: -208.550 where: short stacking energy: -106.997 Base-Backbone interact. energy: -0.699 local terms energy: -171.219894 where: bonds (distance) C4'-P energy: -31.264 bonds (distance) P-C4' energy: -50.348 flat angles C4'-P-C4' energy: -43.404 flat angles P-C4'-P energy: -28.712 tors. eta vs tors. theta energy: -17.491 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: 1, replica: 7 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -979.024047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.024047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.424047 (E_RNA) where: Base-Base interactions energy: -560.513 where: short stacking energy: -248.000 Base-Backbone interact. energy: -0.878 local terms energy: -297.032516 where: bonds (distance) C4'-P energy: -56.427 bonds (distance) P-C4' energy: -55.687 flat angles C4'-P-C4' energy: -66.018 flat angles P-C4'-P energy: -44.451 tors. eta vs tors. theta energy: -74.449 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: 2, replica: 10 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -969.852717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.852717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.652717 (E_RNA) where: Base-Base interactions energy: -606.346 where: short stacking energy: -227.486 Base-Backbone interact. energy: -1.113 local terms energy: -256.193269 where: bonds (distance) C4'-P energy: -50.646 bonds (distance) P-C4' energy: -52.916 flat angles C4'-P-C4' energy: -53.919 flat angles P-C4'-P energy: -40.373 tors. eta vs tors. theta energy: -58.340 Dist. restrs. and SS energy: -106.200 (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: 36 Temperature: 1.000000 Total energy: -907.906045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.906045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.106045 (E_RNA) where: Base-Base interactions energy: -562.494 where: short stacking energy: -279.663 Base-Backbone interact. energy: 1.566 local terms energy: -291.177282 where: bonds (distance) C4'-P energy: -52.702 bonds (distance) P-C4' energy: -53.825 flat angles C4'-P-C4' energy: -61.932 flat angles P-C4'-P energy: -41.712 tors. eta vs tors. theta energy: -81.007 Dist. restrs. and SS energy: -55.800 (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: 36 Temperature: 1.050000 Total energy: -825.465076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.465076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.665076 (E_RNA) where: Base-Base interactions energy: -511.075 where: short stacking energy: -204.834 Base-Backbone interact. energy: -0.101 local terms energy: -249.488850 where: bonds (distance) C4'-P energy: -49.814 bonds (distance) P-C4' energy: -52.395 flat angles C4'-P-C4' energy: -60.006 flat angles P-C4'-P energy: -38.019 tors. eta vs tors. theta energy: -49.254 Dist. restrs. and SS energy: -64.800 (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: 36 Temperature: 1.100000 Total energy: -790.831614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.831614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.231614 (E_RNA) where: Base-Base interactions energy: -474.231 where: short stacking energy: -202.976 Base-Backbone interact. energy: 0.086 local terms energy: -223.086249 where: bonds (distance) C4'-P energy: -52.713 bonds (distance) P-C4' energy: -41.144 flat angles C4'-P-C4' energy: -50.608 flat angles P-C4'-P energy: -33.757 tors. eta vs tors. theta energy: -44.865 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: 6, replica: 9 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -780.210579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.210579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.610579 (E_RNA) where: Base-Base interactions energy: -442.787 where: short stacking energy: -202.890 Base-Backbone interact. energy: -0.394 local terms energy: -243.429406 where: bonds (distance) C4'-P energy: -44.730 bonds (distance) P-C4' energy: -55.539 flat angles C4'-P-C4' energy: -50.736 flat angles P-C4'-P energy: -38.631 tors. eta vs tors. theta energy: -53.793 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: 7, replica: 5 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -598.715187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.715187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.315187 (E_RNA) where: Base-Base interactions energy: -320.052 where: short stacking energy: -154.050 Base-Backbone interact. energy: -0.993 local terms energy: -191.270403 where: bonds (distance) C4'-P energy: -47.785 bonds (distance) P-C4' energy: -50.392 flat angles C4'-P-C4' energy: -50.224 flat angles P-C4'-P energy: -21.439 tors. eta vs tors. theta energy: -21.432 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: 8, replica: 3 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -619.413925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.413925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.013925 (E_RNA) where: Base-Base interactions energy: -357.445 where: short stacking energy: -141.519 Base-Backbone interact. energy: -0.439 local terms energy: -175.129460 where: bonds (distance) C4'-P energy: -33.899 bonds (distance) P-C4' energy: -48.575 flat angles C4'-P-C4' energy: -47.078 flat angles P-C4'-P energy: -17.942 tors. eta vs tors. theta energy: -27.634 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: 9, replica: 8 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -603.892757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.892757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.292757 (E_RNA) where: Base-Base interactions energy: -313.052 where: short stacking energy: -138.855 Base-Backbone interact. energy: -0.870 local terms energy: -196.370453 where: bonds (distance) C4'-P energy: -53.278 bonds (distance) P-C4' energy: -44.728 flat angles C4'-P-C4' energy: -36.448 flat angles P-C4'-P energy: -31.745 tors. eta vs tors. theta energy: -30.171 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: 36 Temperature: 1.350000 Total energy: -465.846270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.846270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.446270 (E_RNA) where: Base-Base interactions energy: -244.250 where: short stacking energy: -120.569 Base-Backbone interact. energy: -1.128 local terms energy: -170.068445 where: bonds (distance) C4'-P energy: -45.789 bonds (distance) P-C4' energy: -44.255 flat angles C4'-P-C4' energy: -45.605 flat angles P-C4'-P energy: -18.862 tors. eta vs tors. theta energy: -15.557 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: 1, replica: 7 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -981.353721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.353721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.753721 (E_RNA) where: Base-Base interactions energy: -591.317 where: short stacking energy: -267.918 Base-Backbone interact. energy: -0.346 local terms energy: -269.090940 where: bonds (distance) C4'-P energy: -49.748 bonds (distance) P-C4' energy: -52.036 flat angles C4'-P-C4' energy: -57.502 flat angles P-C4'-P energy: -38.467 tors. eta vs tors. theta energy: -71.338 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: 2, replica: 10 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -978.773958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.773958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.573958 (E_RNA) where: Base-Base interactions energy: -608.202 where: short stacking energy: -239.121 Base-Backbone interact. energy: -1.173 local terms energy: -263.199584 where: bonds (distance) C4'-P energy: -52.754 bonds (distance) P-C4' energy: -51.216 flat angles C4'-P-C4' energy: -53.303 flat angles P-C4'-P energy: -45.438 tors. eta vs tors. theta energy: -60.489 Dist. restrs. and SS energy: -106.200 (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: 37 Temperature: 1.000000 Total energy: -906.149002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.149002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.149002 (E_RNA) where: Base-Base interactions energy: -577.832 where: short stacking energy: -245.352 Base-Backbone interact. energy: -0.446 local terms energy: -273.871399 where: bonds (distance) C4'-P energy: -54.415 bonds (distance) P-C4' energy: -49.199 flat angles C4'-P-C4' energy: -54.549 flat angles P-C4'-P energy: -36.089 tors. eta vs tors. theta energy: -79.620 Dist. restrs. and SS energy: -54.000 (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: 37 Temperature: 1.050000 Total energy: -852.305811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.305811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.105811 (E_RNA) where: Base-Base interactions energy: -537.891 where: short stacking energy: -231.543 Base-Backbone interact. energy: -1.425 local terms energy: -251.790637 where: bonds (distance) C4'-P energy: -48.950 bonds (distance) P-C4' energy: -54.865 flat angles C4'-P-C4' energy: -52.805 flat angles P-C4'-P energy: -34.285 tors. eta vs tors. theta energy: -60.886 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: 6 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -778.431885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.431885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.031885 (E_RNA) where: Base-Base interactions energy: -469.570 where: short stacking energy: -196.568 Base-Backbone interact. energy: -1.368 local terms energy: -221.093000 where: bonds (distance) C4'-P energy: -54.520 bonds (distance) P-C4' energy: -44.818 flat angles C4'-P-C4' energy: -39.352 flat angles P-C4'-P energy: -34.005 tors. eta vs tors. theta energy: -48.398 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: 6, replica: 9 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -744.312866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.312866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.312866 (E_RNA) where: Base-Base interactions energy: -408.998 where: short stacking energy: -188.125 Base-Backbone interact. energy: -1.250 local terms energy: -235.065017 where: bonds (distance) C4'-P energy: -53.978 bonds (distance) P-C4' energy: -50.649 flat angles C4'-P-C4' energy: -46.952 flat angles P-C4'-P energy: -33.734 tors. eta vs tors. theta energy: -49.754 Dist. restrs. and SS energy: -99.000 (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: 37 Temperature: 1.200000 Total energy: -612.075525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.075525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.475525 (E_RNA) where: Base-Base interactions energy: -331.216 where: short stacking energy: -180.511 Base-Backbone interact. energy: -0.285 local terms energy: -204.974944 where: bonds (distance) C4'-P energy: -42.208 bonds (distance) P-C4' energy: -37.545 flat angles C4'-P-C4' energy: -44.394 flat angles P-C4'-P energy: -36.475 tors. eta vs tors. theta energy: -44.352 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: 8, replica: 8 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -604.552259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.552259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.552259 (E_RNA) where: Base-Base interactions energy: -310.779 where: short stacking energy: -143.529 Base-Backbone interact. energy: 0.266 local terms energy: -204.038373 where: bonds (distance) C4'-P energy: -45.462 bonds (distance) P-C4' energy: -47.855 flat angles C4'-P-C4' energy: -46.760 flat angles P-C4'-P energy: -34.405 tors. eta vs tors. theta energy: -29.556 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: 9, replica: 3 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -591.097091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.097091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.297091 (E_RNA) where: Base-Base interactions energy: -299.253 where: short stacking energy: -136.876 Base-Backbone interact. energy: 1.397 local terms energy: -201.441111 where: bonds (distance) C4'-P energy: -53.156 bonds (distance) P-C4' energy: -48.680 flat angles C4'-P-C4' energy: -44.778 flat angles P-C4'-P energy: -32.683 tors. eta vs tors. theta energy: -22.144 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: 10, replica: 2 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -434.186177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.186177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.386177 (E_RNA) where: Base-Base interactions energy: -222.631 where: short stacking energy: -99.255 Base-Backbone interact. energy: 1.890 local terms energy: -157.645779 where: bonds (distance) C4'-P energy: -41.106 bonds (distance) P-C4' energy: -38.279 flat angles C4'-P-C4' energy: -40.059 flat angles P-C4'-P energy: -28.161 tors. eta vs tors. theta energy: -10.040 Dist. restrs. and SS energy: -55.800 (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: 38 Temperature: 0.900000 Total energy: -1014.351535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.351535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.351535 (E_RNA) where: Base-Base interactions energy: -625.614 where: short stacking energy: -251.919 Base-Backbone interact. energy: -2.070 local terms energy: -278.667687 where: bonds (distance) C4'-P energy: -55.681 bonds (distance) P-C4' energy: -56.083 flat angles C4'-P-C4' energy: -62.670 flat angles P-C4'-P energy: -42.222 tors. eta vs tors. theta energy: -62.012 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: 2, replica: 7 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -953.793653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.793653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.393653 (E_RNA) where: Base-Base interactions energy: -562.166 where: short stacking energy: -247.015 Base-Backbone interact. energy: -3.285 local terms energy: -265.942701 where: bonds (distance) C4'-P energy: -56.915 bonds (distance) P-C4' energy: -43.891 flat angles C4'-P-C4' energy: -58.070 flat angles P-C4'-P energy: -40.329 tors. eta vs tors. theta energy: -66.738 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: 3, replica: 1 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -916.212825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.212825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.612825 (E_RNA) where: Base-Base interactions energy: -569.224 where: short stacking energy: -265.042 Base-Backbone interact. energy: -0.274 local terms energy: -289.115299 where: bonds (distance) C4'-P energy: -46.450 bonds (distance) P-C4' energy: -56.745 flat angles C4'-P-C4' energy: -58.118 flat angles P-C4'-P energy: -45.869 tors. eta vs tors. theta energy: -81.934 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: 4, replica: 4 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -873.734606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.734606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.734606 (E_RNA) where: Base-Base interactions energy: -563.151 where: short stacking energy: -243.409 Base-Backbone interact. energy: -1.399 local terms energy: -246.184149 where: bonds (distance) C4'-P energy: -39.760 bonds (distance) P-C4' energy: -51.688 flat angles C4'-P-C4' energy: -49.500 flat angles P-C4'-P energy: -44.737 tors. eta vs tors. theta energy: -60.499 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: 5, replica: 9 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -815.418910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.418910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.418910 (E_RNA) where: Base-Base interactions energy: -491.473 where: short stacking energy: -201.740 Base-Backbone interact. energy: 0.415 local terms energy: -225.360605 where: bonds (distance) C4'-P energy: -46.557 bonds (distance) P-C4' energy: -56.975 flat angles C4'-P-C4' energy: -48.333 flat angles P-C4'-P energy: -23.691 tors. eta vs tors. theta energy: -49.804 Dist. restrs. and SS energy: -99.000 (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: 38 Temperature: 1.150000 Total energy: -817.393376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.393376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.593376 (E_RNA) where: Base-Base interactions energy: -479.786 where: short stacking energy: -200.513 Base-Backbone interact. energy: -0.983 local terms energy: -244.824306 where: bonds (distance) C4'-P energy: -38.240 bonds (distance) P-C4' energy: -55.723 flat angles C4'-P-C4' energy: -58.785 flat angles P-C4'-P energy: -34.482 tors. eta vs tors. theta energy: -57.596 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: 7, replica: 5 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -620.915096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.915096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.315096 (E_RNA) where: Base-Base interactions energy: -344.068 where: short stacking energy: -150.009 Base-Backbone interact. energy: 2.271 local terms energy: -194.518579 where: bonds (distance) C4'-P energy: -50.196 bonds (distance) P-C4' energy: -42.070 flat angles C4'-P-C4' energy: -46.871 flat angles P-C4'-P energy: -36.737 tors. eta vs tors. theta energy: -18.645 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: 8, replica: 8 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -615.518449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.518449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.718449 (E_RNA) where: Base-Base interactions energy: -317.235 where: short stacking energy: -146.001 Base-Backbone interact. energy: -1.223 local terms energy: -205.260601 where: bonds (distance) C4'-P energy: -46.956 bonds (distance) P-C4' energy: -42.675 flat angles C4'-P-C4' energy: -52.940 flat angles P-C4'-P energy: -31.562 tors. eta vs tors. theta energy: -31.129 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: 3 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -583.830011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.830011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.030011 (E_RNA) where: Base-Base interactions energy: -314.817 where: short stacking energy: -132.571 Base-Backbone interact. energy: 1.513 local terms energy: -178.725738 where: bonds (distance) C4'-P energy: -40.912 bonds (distance) P-C4' energy: -42.275 flat angles C4'-P-C4' energy: -46.964 flat angles P-C4'-P energy: -31.104 tors. eta vs tors. theta energy: -17.471 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: 10, replica: 2 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -457.804813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.804813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.804813 (E_RNA) where: Base-Base interactions energy: -218.560 where: short stacking energy: -119.118 Base-Backbone interact. energy: 2.275 local terms energy: -187.519711 where: bonds (distance) C4'-P energy: -46.171 bonds (distance) P-C4' energy: -48.548 flat angles C4'-P-C4' energy: -52.640 flat angles P-C4'-P energy: -30.057 tors. eta vs tors. theta energy: -10.104 Dist. restrs. and SS energy: -54.000 (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: 39 Temperature: 0.900000 Total energy: -990.611132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.611132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.611132 (E_RNA) where: Base-Base interactions energy: -605.887 where: short stacking energy: -251.201 Base-Backbone interact. energy: -2.153 local terms energy: -274.570903 where: bonds (distance) C4'-P energy: -59.152 bonds (distance) P-C4' energy: -51.898 flat angles C4'-P-C4' energy: -56.174 flat angles P-C4'-P energy: -39.086 tors. eta vs tors. theta energy: -68.261 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: 2, replica: 7 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -955.674292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.674292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.274292 (E_RNA) where: Base-Base interactions energy: -559.757 where: short stacking energy: -240.418 Base-Backbone interact. energy: -1.789 local terms energy: -271.728049 where: bonds (distance) C4'-P energy: -59.937 bonds (distance) P-C4' energy: -44.686 flat angles C4'-P-C4' energy: -58.227 flat angles P-C4'-P energy: -39.897 tors. eta vs tors. theta energy: -68.981 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: 3, replica: 1 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -885.563468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.563468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.963468 (E_RNA) where: Base-Base interactions energy: -567.037 where: short stacking energy: -234.520 Base-Backbone interact. energy: -1.584 local terms energy: -259.342409 where: bonds (distance) C4'-P energy: -51.170 bonds (distance) P-C4' energy: -51.017 flat angles C4'-P-C4' energy: -49.842 flat angles P-C4'-P energy: -34.468 tors. eta vs tors. theta energy: -72.846 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: 4, replica: 4 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -898.981465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.981465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.981465 (E_RNA) where: Base-Base interactions energy: -571.319 where: short stacking energy: -243.161 Base-Backbone interact. energy: -2.387 local terms energy: -262.276237 where: bonds (distance) C4'-P energy: -57.415 bonds (distance) P-C4' energy: -39.875 flat angles C4'-P-C4' energy: -54.072 flat angles P-C4'-P energy: -37.654 tors. eta vs tors. theta energy: -73.260 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: 5, replica: 9 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -841.302541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.302541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.302541 (E_RNA) where: Base-Base interactions energy: -503.568 where: short stacking energy: -208.880 Base-Backbone interact. energy: -0.038 local terms energy: -238.697024 where: bonds (distance) C4'-P energy: -50.502 bonds (distance) P-C4' energy: -46.934 flat angles C4'-P-C4' energy: -45.234 flat angles P-C4'-P energy: -42.146 tors. eta vs tors. theta energy: -53.881 Dist. restrs. and SS energy: -99.000 (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: 39 Temperature: 1.150000 Total energy: -809.227306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.227306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.627306 (E_RNA) where: Base-Base interactions energy: -494.970 where: short stacking energy: -223.796 Base-Backbone interact. energy: 0.432 local terms energy: -221.089699 where: bonds (distance) C4'-P energy: -41.390 bonds (distance) P-C4' energy: -45.812 flat angles C4'-P-C4' energy: -46.324 flat angles P-C4'-P energy: -32.422 tors. eta vs tors. theta energy: -55.142 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: 7, replica: 5 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -599.019591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.019591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.419591 (E_RNA) where: Base-Base interactions energy: -321.349 where: short stacking energy: -166.992 Base-Backbone interact. energy: 3.579 local terms energy: -196.650084 where: bonds (distance) C4'-P energy: -47.434 bonds (distance) P-C4' energy: -37.215 flat angles C4'-P-C4' energy: -43.493 flat angles P-C4'-P energy: -28.793 tors. eta vs tors. theta energy: -39.715 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: 8, replica: 8 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -632.536343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.536343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.136343 (E_RNA) where: Base-Base interactions energy: -327.647 where: short stacking energy: -138.883 Base-Backbone interact. energy: 0.226 local terms energy: -218.715940 where: bonds (distance) C4'-P energy: -51.672 bonds (distance) P-C4' energy: -52.882 flat angles C4'-P-C4' energy: -46.614 flat angles P-C4'-P energy: -35.761 tors. eta vs tors. theta energy: -31.787 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: 9, replica: 3 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -604.334822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.334822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.534822 (E_RNA) where: Base-Base interactions energy: -330.987 where: short stacking energy: -145.123 Base-Backbone interact. energy: 0.902 local terms energy: -182.450404 where: bonds (distance) C4'-P energy: -41.053 bonds (distance) P-C4' energy: -35.901 flat angles C4'-P-C4' energy: -37.774 flat angles P-C4'-P energy: -36.344 tors. eta vs tors. theta energy: -31.378 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: 10, replica: 2 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -459.632149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.632149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.032149 (E_RNA) where: Base-Base interactions energy: -256.562 where: short stacking energy: -123.776 Base-Backbone interact. energy: -0.535 local terms energy: -144.934915 where: bonds (distance) C4'-P energy: -34.334 bonds (distance) P-C4' energy: -47.306 flat angles C4'-P-C4' energy: -28.814 flat angles P-C4'-P energy: -14.529 tors. eta vs tors. theta energy: -19.952 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: 1, replica: 10 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -1015.177573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.177573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.177573 (E_RNA) where: Base-Base interactions energy: -626.098 where: short stacking energy: -242.961 Base-Backbone interact. energy: -2.927 local terms energy: -278.151759 where: bonds (distance) C4'-P energy: -54.873 bonds (distance) P-C4' energy: -62.957 flat angles C4'-P-C4' energy: -62.782 flat angles P-C4'-P energy: -36.808 tors. eta vs tors. theta energy: -60.733 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: 2, replica: 7 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -933.575008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.575008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.975008 (E_RNA) where: Base-Base interactions energy: -546.241 where: short stacking energy: -236.266 Base-Backbone interact. energy: -0.381 local terms energy: -266.353237 where: bonds (distance) C4'-P energy: -57.320 bonds (distance) P-C4' energy: -52.278 flat angles C4'-P-C4' energy: -49.906 flat angles P-C4'-P energy: -38.404 tors. eta vs tors. theta energy: -68.445 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: 3, replica: 4 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -920.734992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.734992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.134992 (E_RNA) where: Base-Base interactions energy: -584.228 where: short stacking energy: -232.212 Base-Backbone interact. energy: -0.736 local terms energy: -269.171283 where: bonds (distance) C4'-P energy: -50.602 bonds (distance) P-C4' energy: -60.830 flat angles C4'-P-C4' energy: -55.148 flat angles P-C4'-P energy: -37.728 tors. eta vs tors. theta energy: -64.863 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: 4, replica: 1 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -881.996860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.996860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.196860 (E_RNA) where: Base-Base interactions energy: -553.264 where: short stacking energy: -247.185 Base-Backbone interact. energy: -0.890 local terms energy: -272.042958 where: bonds (distance) C4'-P energy: -49.939 bonds (distance) P-C4' energy: -57.115 flat angles C4'-P-C4' energy: -58.970 flat angles P-C4'-P energy: -42.208 tors. eta vs tors. theta energy: -63.810 Dist. restrs. and SS energy: -55.800 (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: 40 Temperature: 1.100000 Total energy: -819.427295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.427295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.227295 (E_RNA) where: Base-Base interactions energy: -479.342 where: short stacking energy: -201.118 Base-Backbone interact. energy: -3.198 local terms energy: -230.687247 where: bonds (distance) C4'-P energy: -54.861 bonds (distance) P-C4' energy: -48.115 flat angles C4'-P-C4' energy: -52.366 flat angles P-C4'-P energy: -28.765 tors. eta vs tors. theta energy: -46.580 Dist. restrs. and SS energy: -106.200 (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: 40 Temperature: 1.150000 Total energy: -812.044377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.044377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.244377 (E_RNA) where: Base-Base interactions energy: -497.052 where: short stacking energy: -204.126 Base-Backbone interact. energy: -1.734 local terms energy: -221.457429 where: bonds (distance) C4'-P energy: -48.804 bonds (distance) P-C4' energy: -41.237 flat angles C4'-P-C4' energy: -44.066 flat angles P-C4'-P energy: -32.076 tors. eta vs tors. theta energy: -55.274 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: 7, replica: 8 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -688.211644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.211644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.411644 (E_RNA) where: Base-Base interactions energy: -373.681 where: short stacking energy: -151.783 Base-Backbone interact. energy: 0.276 local terms energy: -223.006177 where: bonds (distance) C4'-P energy: -45.368 bonds (distance) P-C4' energy: -52.950 flat angles C4'-P-C4' energy: -50.341 flat angles P-C4'-P energy: -32.176 tors. eta vs tors. theta energy: -42.170 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: 5 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -582.552684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.552684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.552684 (E_RNA) where: Base-Base interactions energy: -314.788 where: short stacking energy: -147.595 Base-Backbone interact. energy: 3.491 local terms energy: -190.255109 where: bonds (distance) C4'-P energy: -44.108 bonds (distance) P-C4' energy: -41.889 flat angles C4'-P-C4' energy: -50.037 flat angles P-C4'-P energy: -30.197 tors. eta vs tors. theta energy: -24.024 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: 9, replica: 3 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -684.682454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.682454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.082454 (E_RNA) where: Base-Base interactions energy: -379.992 where: short stacking energy: -148.390 Base-Backbone interact. energy: 4.375 local terms energy: -188.465467 where: bonds (distance) C4'-P energy: -45.319 bonds (distance) P-C4' energy: -49.506 flat angles C4'-P-C4' energy: -41.495 flat angles P-C4'-P energy: -26.472 tors. eta vs tors. theta energy: -25.674 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: 10, replica: 2 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -494.028324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.028324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.428324 (E_RNA) where: Base-Base interactions energy: -265.286 where: short stacking energy: -105.033 Base-Backbone interact. energy: 11.096 local terms energy: -164.238326 where: bonds (distance) C4'-P energy: -47.921 bonds (distance) P-C4' energy: -44.427 flat angles C4'-P-C4' energy: -36.535 flat angles P-C4'-P energy: -26.627 tors. eta vs tors. theta energy: -8.730 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: 1, replica: 10 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -993.628866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.628866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.228866 (E_RNA) where: Base-Base interactions energy: -604.230 where: short stacking energy: -237.584 Base-Backbone interact. energy: 0.104 local terms energy: -285.102826 where: bonds (distance) C4'-P energy: -53.969 bonds (distance) P-C4' energy: -61.061 flat angles C4'-P-C4' energy: -61.768 flat angles P-C4'-P energy: -42.868 tors. eta vs tors. theta energy: -65.437 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: 2, replica: 7 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -967.735812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.735812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.135812 (E_RNA) where: Base-Base interactions energy: -579.448 where: short stacking energy: -231.535 Base-Backbone interact. energy: -1.928 local terms energy: -265.759878 where: bonds (distance) C4'-P energy: -46.680 bonds (distance) P-C4' energy: -57.388 flat angles C4'-P-C4' energy: -58.076 flat angles P-C4'-P energy: -37.522 tors. eta vs tors. theta energy: -66.095 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: 3, replica: 4 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -913.793405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.793405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.193405 (E_RNA) where: Base-Base interactions energy: -574.023 where: short stacking energy: -237.160 Base-Backbone interact. energy: -1.078 local terms energy: -272.092038 where: bonds (distance) C4'-P energy: -52.081 bonds (distance) P-C4' energy: -55.547 flat angles C4'-P-C4' energy: -56.017 flat angles P-C4'-P energy: -40.158 tors. eta vs tors. theta energy: -68.290 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: 4, replica: 1 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -895.150611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.150611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.550611 (E_RNA) where: Base-Base interactions energy: -561.657 where: short stacking energy: -248.518 Base-Backbone interact. energy: -1.366 local terms energy: -274.527209 where: bonds (distance) C4'-P energy: -56.598 bonds (distance) P-C4' energy: -45.967 flat angles C4'-P-C4' energy: -62.064 flat angles P-C4'-P energy: -33.843 tors. eta vs tors. theta energy: -76.056 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: 5, replica: 9 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -811.230209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.230209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.030209 (E_RNA) where: Base-Base interactions energy: -483.547 where: short stacking energy: -191.486 Base-Backbone interact. energy: -2.228 local terms energy: -219.254930 where: bonds (distance) C4'-P energy: -45.602 bonds (distance) P-C4' energy: -49.312 flat angles C4'-P-C4' energy: -45.173 flat angles P-C4'-P energy: -28.341 tors. eta vs tors. theta energy: -50.826 Dist. restrs. and SS energy: -106.200 (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: 41 Temperature: 1.150000 Total energy: -817.142420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.142420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.942420 (E_RNA) where: Base-Base interactions energy: -497.500 where: short stacking energy: -193.804 Base-Backbone interact. energy: -1.699 local terms energy: -220.743406 where: bonds (distance) C4'-P energy: -46.156 bonds (distance) P-C4' energy: -39.846 flat angles C4'-P-C4' energy: -54.368 flat angles P-C4'-P energy: -37.005 tors. eta vs tors. theta energy: -43.370 Dist. restrs. and SS energy: -97.200 (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: 41 Temperature: 1.200000 Total energy: -720.297580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.297580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.497580 (E_RNA) where: Base-Base interactions energy: -417.768 where: short stacking energy: -183.481 Base-Backbone interact. energy: -0.554 local terms energy: -210.175917 where: bonds (distance) C4'-P energy: -47.778 bonds (distance) P-C4' energy: -44.148 flat angles C4'-P-C4' energy: -49.681 flat angles P-C4'-P energy: -26.226 tors. eta vs tors. theta energy: -42.343 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: 3 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -691.398340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.398340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.798340 (E_RNA) where: Base-Base interactions energy: -379.942 where: short stacking energy: -163.981 Base-Backbone interact. energy: -1.990 local terms energy: -188.866859 where: bonds (distance) C4'-P energy: -47.054 bonds (distance) P-C4' energy: -56.512 flat angles C4'-P-C4' energy: -39.418 flat angles P-C4'-P energy: -22.624 tors. eta vs tors. theta energy: -23.259 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: 9, replica: 5 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -573.937289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.937289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.537289 (E_RNA) where: Base-Base interactions energy: -317.265 where: short stacking energy: -138.666 Base-Backbone interact. energy: 1.789 local terms energy: -172.061375 where: bonds (distance) C4'-P energy: -43.233 bonds (distance) P-C4' energy: -42.536 flat angles C4'-P-C4' energy: -31.198 flat angles P-C4'-P energy: -30.357 tors. eta vs tors. theta energy: -24.739 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: 10, replica: 2 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -517.603139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.603139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.203139 (E_RNA) where: Base-Base interactions energy: -259.670 where: short stacking energy: -121.035 Base-Backbone interact. energy: 1.546 local terms energy: -173.079622 where: bonds (distance) C4'-P energy: -54.694 bonds (distance) P-C4' energy: -31.271 flat angles C4'-P-C4' energy: -44.596 flat angles P-C4'-P energy: -28.292 tors. eta vs tors. theta energy: -14.226 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: 10 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -974.271376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.271376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.271376 (E_RNA) where: Base-Base interactions energy: -595.831 where: short stacking energy: -251.945 Base-Backbone interact. energy: -2.479 local terms energy: -267.960977 where: bonds (distance) C4'-P energy: -45.554 bonds (distance) P-C4' energy: -56.723 flat angles C4'-P-C4' energy: -66.428 flat angles P-C4'-P energy: -41.435 tors. eta vs tors. theta energy: -57.821 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: 2, replica: 7 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -967.382976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.382976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.782976 (E_RNA) where: Base-Base interactions energy: -580.573 where: short stacking energy: -238.784 Base-Backbone interact. energy: -3.266 local terms energy: -262.943901 where: bonds (distance) C4'-P energy: -54.928 bonds (distance) P-C4' energy: -56.497 flat angles C4'-P-C4' energy: -52.566 flat angles P-C4'-P energy: -35.244 tors. eta vs tors. theta energy: -63.709 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: 3, replica: 1 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -926.294989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.294989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.294989 (E_RNA) where: Base-Base interactions energy: -591.868 where: short stacking energy: -257.732 Base-Backbone interact. energy: -0.440 local terms energy: -279.987808 where: bonds (distance) C4'-P energy: -54.798 bonds (distance) P-C4' energy: -58.250 flat angles C4'-P-C4' energy: -59.841 flat angles P-C4'-P energy: -32.844 tors. eta vs tors. theta energy: -74.255 Dist. restrs. and SS energy: -54.000 (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: 42 Temperature: 1.050000 Total energy: -890.256156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.256156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.656156 (E_RNA) where: Base-Base interactions energy: -576.622 where: short stacking energy: -246.196 Base-Backbone interact. energy: -1.906 local terms energy: -245.128551 where: bonds (distance) C4'-P energy: -42.302 bonds (distance) P-C4' energy: -48.157 flat angles C4'-P-C4' energy: -56.427 flat angles P-C4'-P energy: -32.758 tors. eta vs tors. theta energy: -65.485 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: 6 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -889.802817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.802817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.402817 (E_RNA) where: Base-Base interactions energy: -577.077 where: short stacking energy: -223.804 Base-Backbone interact. energy: -3.620 local terms energy: -213.706023 where: bonds (distance) C4'-P energy: -44.116 bonds (distance) P-C4' energy: -44.677 flat angles C4'-P-C4' energy: -43.907 flat angles P-C4'-P energy: -30.774 tors. eta vs tors. theta energy: -50.231 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: 6, replica: 9 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -819.899679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.899679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.499679 (E_RNA) where: Base-Base interactions energy: -491.316 where: short stacking energy: -192.994 Base-Backbone interact. energy: -0.978 local terms energy: -223.205136 where: bonds (distance) C4'-P energy: -40.641 bonds (distance) P-C4' energy: -50.441 flat angles C4'-P-C4' energy: -44.759 flat angles P-C4'-P energy: -32.892 tors. eta vs tors. theta energy: -54.472 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: 7, replica: 3 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -726.703893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.703893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.703893 (E_RNA) where: Base-Base interactions energy: -403.503 where: short stacking energy: -174.561 Base-Backbone interact. energy: 0.898 local terms energy: -207.098992 where: bonds (distance) C4'-P energy: -47.591 bonds (distance) P-C4' energy: -49.734 flat angles C4'-P-C4' energy: -36.783 flat angles P-C4'-P energy: -33.893 tors. eta vs tors. theta energy: -39.099 Dist. restrs. and SS energy: -117.000 (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: 42 Temperature: 1.250000 Total energy: -690.966510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.966510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.966510 (E_RNA) where: Base-Base interactions energy: -393.931 where: short stacking energy: -168.531 Base-Backbone interact. energy: 0.517 local terms energy: -207.551863 where: bonds (distance) C4'-P energy: -48.764 bonds (distance) P-C4' energy: -47.647 flat angles C4'-P-C4' energy: -48.011 flat angles P-C4'-P energy: -22.473 tors. eta vs tors. theta energy: -40.657 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: 9, replica: 2 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -549.852144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.852144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.452144 (E_RNA) where: Base-Base interactions energy: -296.935 where: short stacking energy: -136.693 Base-Backbone interact. energy: -0.536 local terms energy: -165.980357 where: bonds (distance) C4'-P energy: -42.820 bonds (distance) P-C4' energy: -40.886 flat angles C4'-P-C4' energy: -40.012 flat angles P-C4'-P energy: -21.214 tors. eta vs tors. theta energy: -21.049 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: 10, replica: 5 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -549.645393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.645393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.245393 (E_RNA) where: Base-Base interactions energy: -278.706 where: short stacking energy: -125.543 Base-Backbone interact. energy: 0.148 local terms energy: -184.687278 where: bonds (distance) C4'-P energy: -38.721 bonds (distance) P-C4' energy: -46.859 flat angles C4'-P-C4' energy: -44.920 flat angles P-C4'-P energy: -26.522 tors. eta vs tors. theta energy: -27.665 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: 10 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -998.869128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.869128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.869128 (E_RNA) where: Base-Base interactions energy: -602.089 where: short stacking energy: -252.485 Base-Backbone interact. energy: -0.437 local terms energy: -288.343313 where: bonds (distance) C4'-P energy: -57.942 bonds (distance) P-C4' energy: -60.670 flat angles C4'-P-C4' energy: -57.617 flat angles P-C4'-P energy: -39.219 tors. eta vs tors. theta energy: -72.895 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: 2, replica: 7 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -967.335349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.335349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.735349 (E_RNA) where: Base-Base interactions energy: -570.905 where: short stacking energy: -236.293 Base-Backbone interact. energy: 1.467 local terms energy: -277.297889 where: bonds (distance) C4'-P energy: -55.384 bonds (distance) P-C4' energy: -53.183 flat angles C4'-P-C4' energy: -55.661 flat angles P-C4'-P energy: -40.873 tors. eta vs tors. theta energy: -72.197 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: 3, replica: 1 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -901.443579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.443579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.643579 (E_RNA) where: Base-Base interactions energy: -570.835 where: short stacking energy: -251.325 Base-Backbone interact. energy: -0.264 local terms energy: -274.543670 where: bonds (distance) C4'-P energy: -55.372 bonds (distance) P-C4' energy: -57.126 flat angles C4'-P-C4' energy: -53.050 flat angles P-C4'-P energy: -36.858 tors. eta vs tors. theta energy: -72.138 Dist. restrs. and SS energy: -55.800 (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: 43 Temperature: 1.050000 Total energy: -866.563635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.563635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.363635 (E_RNA) where: Base-Base interactions energy: -564.404 where: short stacking energy: -235.654 Base-Backbone interact. energy: 0.189 local terms energy: -241.147732 where: bonds (distance) C4'-P energy: -42.591 bonds (distance) P-C4' energy: -48.318 flat angles C4'-P-C4' energy: -58.322 flat angles P-C4'-P energy: -33.718 tors. eta vs tors. theta energy: -58.200 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: 6 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -859.003197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.003197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.403197 (E_RNA) where: Base-Base interactions energy: -530.882 where: short stacking energy: -216.884 Base-Backbone interact. energy: -1.613 local terms energy: -232.908940 where: bonds (distance) C4'-P energy: -46.578 bonds (distance) P-C4' energy: -51.320 flat angles C4'-P-C4' energy: -47.922 flat angles P-C4'-P energy: -35.732 tors. eta vs tors. theta energy: -51.358 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: 6, replica: 9 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -838.446922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.446922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.046922 (E_RNA) where: Base-Base interactions energy: -492.966 where: short stacking energy: -212.718 Base-Backbone interact. energy: 5.829 local terms energy: -237.910254 where: bonds (distance) C4'-P energy: -44.557 bonds (distance) P-C4' energy: -45.883 flat angles C4'-P-C4' energy: -53.383 flat angles P-C4'-P energy: -39.578 tors. eta vs tors. theta energy: -54.509 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: 7, replica: 3 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -770.980225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.980225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.380225 (E_RNA) where: Base-Base interactions energy: -418.938 where: short stacking energy: -184.003 Base-Backbone interact. energy: 0.271 local terms energy: -231.713241 where: bonds (distance) C4'-P energy: -49.515 bonds (distance) P-C4' energy: -57.900 flat angles C4'-P-C4' energy: -48.912 flat angles P-C4'-P energy: -31.484 tors. eta vs tors. theta energy: -43.902 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: 8 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -703.229474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.229474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.029474 (E_RNA) where: Base-Base interactions energy: -403.020 where: short stacking energy: -161.508 Base-Backbone interact. energy: -0.578 local terms energy: -193.431806 where: bonds (distance) C4'-P energy: -47.914 bonds (distance) P-C4' energy: -45.206 flat angles C4'-P-C4' energy: -40.362 flat angles P-C4'-P energy: -25.370 tors. eta vs tors. theta energy: -34.580 Dist. restrs. and SS energy: -106.200 (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: 43 Temperature: 1.300000 Total energy: -567.549133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.549133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.149133 (E_RNA) where: Base-Base interactions energy: -305.469 where: short stacking energy: -139.567 Base-Backbone interact. energy: -1.096 local terms energy: -174.583869 where: bonds (distance) C4'-P energy: -39.037 bonds (distance) P-C4' energy: -41.159 flat angles C4'-P-C4' energy: -41.933 flat angles P-C4'-P energy: -30.364 tors. eta vs tors. theta energy: -22.091 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: 10, replica: 5 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -522.309860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.309860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.909860 (E_RNA) where: Base-Base interactions energy: -267.295 where: short stacking energy: -107.356 Base-Backbone interact. energy: 1.245 local terms energy: -169.859308 where: bonds (distance) C4'-P energy: -46.797 bonds (distance) P-C4' energy: -45.791 flat angles C4'-P-C4' energy: -32.005 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -21.133 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: 10 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -1003.607945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.607945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.607945 (E_RNA) where: Base-Base interactions energy: -622.518 where: short stacking energy: -256.757 Base-Backbone interact. energy: -1.185 local terms energy: -271.905035 where: bonds (distance) C4'-P energy: -40.632 bonds (distance) P-C4' energy: -58.047 flat angles C4'-P-C4' energy: -65.194 flat angles P-C4'-P energy: -44.710 tors. eta vs tors. theta energy: -63.321 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: 2, replica: 7 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -971.645705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.645705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.245705 (E_RNA) where: Base-Base interactions energy: -576.345 where: short stacking energy: -235.976 Base-Backbone interact. energy: 1.856 local terms energy: -274.757399 where: bonds (distance) C4'-P energy: -58.107 bonds (distance) P-C4' energy: -54.637 flat angles C4'-P-C4' energy: -58.575 flat angles P-C4'-P energy: -39.003 tors. eta vs tors. theta energy: -64.436 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: 3, replica: 4 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -911.198218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.198218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.598218 (E_RNA) where: Base-Base interactions energy: -600.057 where: short stacking energy: -247.420 Base-Backbone interact. energy: -0.705 local terms energy: -243.836250 where: bonds (distance) C4'-P energy: -50.213 bonds (distance) P-C4' energy: -49.516 flat angles C4'-P-C4' energy: -49.619 flat angles P-C4'-P energy: -30.659 tors. eta vs tors. theta energy: -63.829 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: 4, replica: 1 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -881.067041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.067041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.467041 (E_RNA) where: Base-Base interactions energy: -555.726 where: short stacking energy: -243.290 Base-Backbone interact. energy: 1.648 local terms energy: -269.388520 where: bonds (distance) C4'-P energy: -48.283 bonds (distance) P-C4' energy: -49.589 flat angles C4'-P-C4' energy: -59.872 flat angles P-C4'-P energy: -35.682 tors. eta vs tors. theta energy: -75.962 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: 5, replica: 6 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -856.010962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.010962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.810962 (E_RNA) where: Base-Base interactions energy: -512.368 where: short stacking energy: -220.599 Base-Backbone interact. energy: 0.295 local terms energy: -246.738216 where: bonds (distance) C4'-P energy: -49.491 bonds (distance) P-C4' energy: -51.165 flat angles C4'-P-C4' energy: -60.173 flat angles P-C4'-P energy: -34.404 tors. eta vs tors. theta energy: -51.506 Dist. restrs. and SS energy: -97.200 (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: 44 Temperature: 1.150000 Total energy: -837.455466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.455466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.255466 (E_RNA) where: Base-Base interactions energy: -489.721 where: short stacking energy: -202.804 Base-Backbone interact. energy: 4.322 local terms energy: -236.857219 where: bonds (distance) C4'-P energy: -46.153 bonds (distance) P-C4' energy: -54.227 flat angles C4'-P-C4' energy: -54.895 flat angles P-C4'-P energy: -36.535 tors. eta vs tors. theta energy: -45.047 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: 3 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -751.831926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.831926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.231926 (E_RNA) where: Base-Base interactions energy: -435.642 where: short stacking energy: -184.183 Base-Backbone interact. energy: -0.087 local terms energy: -195.502531 where: bonds (distance) C4'-P energy: -43.727 bonds (distance) P-C4' energy: -45.566 flat angles C4'-P-C4' energy: -53.197 flat angles P-C4'-P energy: -23.178 tors. eta vs tors. theta energy: -29.833 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: 8 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -687.323706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.323706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.923706 (E_RNA) where: Base-Base interactions energy: -402.523 where: short stacking energy: -167.201 Base-Backbone interact. energy: -0.409 local terms energy: -179.991517 where: bonds (distance) C4'-P energy: -41.597 bonds (distance) P-C4' energy: -33.910 flat angles C4'-P-C4' energy: -45.748 flat angles P-C4'-P energy: -35.363 tors. eta vs tors. theta energy: -23.374 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: 9, replica: 2 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -600.173962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.173962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.173962 (E_RNA) where: Base-Base interactions energy: -322.088 where: short stacking energy: -131.355 Base-Backbone interact. energy: -0.108 local terms energy: -169.978680 where: bonds (distance) C4'-P energy: -36.857 bonds (distance) P-C4' energy: -45.645 flat angles C4'-P-C4' energy: -37.081 flat angles P-C4'-P energy: -31.185 tors. eta vs tors. theta energy: -19.211 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: 10, replica: 5 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -534.498675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.498675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.498675 (E_RNA) where: Base-Base interactions energy: -276.630 where: short stacking energy: -109.346 Base-Backbone interact. energy: -0.082 local terms energy: -176.786921 where: bonds (distance) C4'-P energy: -45.117 bonds (distance) P-C4' energy: -43.885 flat angles C4'-P-C4' energy: -38.009 flat angles P-C4'-P energy: -31.341 tors. eta vs tors. theta energy: -18.435 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: 10 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -1014.535569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.535569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.335569 (E_RNA) where: Base-Base interactions energy: -635.271 where: short stacking energy: -265.108 Base-Backbone interact. energy: -2.319 local terms energy: -270.746146 where: bonds (distance) C4'-P energy: -50.470 bonds (distance) P-C4' energy: -59.622 flat angles C4'-P-C4' energy: -55.998 flat angles P-C4'-P energy: -36.440 tors. eta vs tors. theta energy: -68.218 Dist. restrs. and SS energy: -106.200 (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: 45 Temperature: 0.950000 Total energy: -961.283606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.283606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.883606 (E_RNA) where: Base-Base interactions energy: -561.556 where: short stacking energy: -259.794 Base-Backbone interact. energy: -0.571 local terms energy: -276.756601 where: bonds (distance) C4'-P energy: -52.297 bonds (distance) P-C4' energy: -55.494 flat angles C4'-P-C4' energy: -54.671 flat angles P-C4'-P energy: -38.805 tors. eta vs tors. theta energy: -75.489 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: 3, replica: 4 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -904.906560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.906560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.106560 (E_RNA) where: Base-Base interactions energy: -580.237 where: short stacking energy: -246.858 Base-Backbone interact. energy: -1.023 local terms energy: -258.846783 where: bonds (distance) C4'-P energy: -52.987 bonds (distance) P-C4' energy: -48.031 flat angles C4'-P-C4' energy: -48.979 flat angles P-C4'-P energy: -41.517 tors. eta vs tors. theta energy: -67.332 Dist. restrs. and SS energy: -64.800 (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: 45 Temperature: 1.050000 Total energy: -867.372374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.372374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.572374 (E_RNA) where: Base-Base interactions energy: -539.735 where: short stacking energy: -225.869 Base-Backbone interact. energy: 0.880 local terms energy: -272.717386 where: bonds (distance) C4'-P energy: -52.241 bonds (distance) P-C4' energy: -52.084 flat angles C4'-P-C4' energy: -54.442 flat angles P-C4'-P energy: -42.582 tors. eta vs tors. theta energy: -71.368 Dist. restrs. and SS energy: -55.800 (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: 45 Temperature: 1.100000 Total energy: -829.909659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.909659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.909659 (E_RNA) where: Base-Base interactions energy: -499.134 where: short stacking energy: -199.539 Base-Backbone interact. energy: -0.380 local terms energy: -222.395499 where: bonds (distance) C4'-P energy: -51.774 bonds (distance) P-C4' energy: -42.387 flat angles C4'-P-C4' energy: -55.575 flat angles P-C4'-P energy: -33.035 tors. eta vs tors. theta energy: -39.624 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: 6, replica: 3 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -782.493068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.493068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.893068 (E_RNA) where: Base-Base interactions energy: -445.522 where: short stacking energy: -178.430 Base-Backbone interact. energy: 0.827 local terms energy: -217.198043 where: bonds (distance) C4'-P energy: -50.582 bonds (distance) P-C4' energy: -55.034 flat angles C4'-P-C4' energy: -48.192 flat angles P-C4'-P energy: -32.734 tors. eta vs tors. theta energy: -30.656 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: 7, replica: 9 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -772.409613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.409613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.009613 (E_RNA) where: Base-Base interactions energy: -442.892 where: short stacking energy: -200.888 Base-Backbone interact. energy: 3.884 local terms energy: -220.001369 where: bonds (distance) C4'-P energy: -42.716 bonds (distance) P-C4' energy: -48.346 flat angles C4'-P-C4' energy: -46.166 flat angles P-C4'-P energy: -28.745 tors. eta vs tors. theta energy: -54.029 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: 8 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -718.591229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.591229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.391229 (E_RNA) where: Base-Base interactions energy: -402.560 where: short stacking energy: -173.316 Base-Backbone interact. energy: 3.041 local terms energy: -212.872026 where: bonds (distance) C4'-P energy: -50.635 bonds (distance) P-C4' energy: -33.954 flat angles C4'-P-C4' energy: -53.603 flat angles P-C4'-P energy: -32.989 tors. eta vs tors. theta energy: -41.691 Dist. restrs. and SS energy: -106.200 (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: 45 Temperature: 1.300000 Total energy: -599.572586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.572586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.972586 (E_RNA) where: Base-Base interactions energy: -314.959 where: short stacking energy: -113.808 Base-Backbone interact. energy: -0.527 local terms energy: -172.487155 where: bonds (distance) C4'-P energy: -39.980 bonds (distance) P-C4' energy: -56.040 flat angles C4'-P-C4' energy: -45.769 flat angles P-C4'-P energy: -31.379 tors. eta vs tors. theta energy: 0.681 Dist. restrs. and SS energy: -111.600 (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: 45 Temperature: 1.350000 Total energy: -536.280540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.280540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.880540 (E_RNA) where: Base-Base interactions energy: -272.956 where: short stacking energy: -118.911 Base-Backbone interact. energy: -0.172 local terms energy: -176.752502 where: bonds (distance) C4'-P energy: -50.083 bonds (distance) P-C4' energy: -22.901 flat angles C4'-P-C4' energy: -50.474 flat angles P-C4'-P energy: -32.791 tors. eta vs tors. theta energy: -20.503 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: 10 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -1006.945074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.945074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.945074 (E_RNA) where: Base-Base interactions energy: -608.438 where: short stacking energy: -260.929 Base-Backbone interact. energy: -3.488 local terms energy: -287.019377 where: bonds (distance) C4'-P energy: -52.810 bonds (distance) P-C4' energy: -56.423 flat angles C4'-P-C4' energy: -65.539 flat angles P-C4'-P energy: -36.908 tors. eta vs tors. theta energy: -75.339 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: 2, replica: 7 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -959.492135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.492135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.092135 (E_RNA) where: Base-Base interactions energy: -567.565 where: short stacking energy: -251.035 Base-Backbone interact. energy: -0.616 local terms energy: -268.911356 where: bonds (distance) C4'-P energy: -47.967 bonds (distance) P-C4' energy: -50.481 flat angles C4'-P-C4' energy: -59.530 flat angles P-C4'-P energy: -41.832 tors. eta vs tors. theta energy: -69.101 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: 3, replica: 1 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -882.240178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.240178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.640178 (E_RNA) where: Base-Base interactions energy: -550.364 where: short stacking energy: -253.903 Base-Backbone interact. energy: -0.782 local terms energy: -273.494178 where: bonds (distance) C4'-P energy: -55.035 bonds (distance) P-C4' energy: -58.071 flat angles C4'-P-C4' energy: -61.989 flat angles P-C4'-P energy: -27.232 tors. eta vs tors. theta energy: -71.166 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: 4, replica: 4 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -901.912375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.912375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.112375 (E_RNA) where: Base-Base interactions energy: -568.452 where: short stacking energy: -243.059 Base-Backbone interact. energy: -0.250 local terms energy: -268.410250 where: bonds (distance) C4'-P energy: -52.499 bonds (distance) P-C4' energy: -54.121 flat angles C4'-P-C4' energy: -55.869 flat angles P-C4'-P energy: -38.138 tors. eta vs tors. theta energy: -67.784 Dist. restrs. and SS energy: -64.800 (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: 46 Temperature: 1.100000 Total energy: -816.487203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.487203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.887203 (E_RNA) where: Base-Base interactions energy: -475.698 where: short stacking energy: -176.193 Base-Backbone interact. energy: -1.294 local terms energy: -218.895272 where: bonds (distance) C4'-P energy: -47.937 bonds (distance) P-C4' energy: -48.701 flat angles C4'-P-C4' energy: -57.281 flat angles P-C4'-P energy: -37.354 tors. eta vs tors. theta energy: -27.622 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: 6, replica: 6 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -816.043026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.043026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.043026 (E_RNA) where: Base-Base interactions energy: -501.594 where: short stacking energy: -200.800 Base-Backbone interact. energy: -1.668 local terms energy: -222.781293 where: bonds (distance) C4'-P energy: -44.668 bonds (distance) P-C4' energy: -47.050 flat angles C4'-P-C4' energy: -50.824 flat angles P-C4'-P energy: -39.194 tors. eta vs tors. theta energy: -41.045 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: 7, replica: 9 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -754.350525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.350525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.150525 (E_RNA) where: Base-Base interactions energy: -451.054 where: short stacking energy: -186.304 Base-Backbone interact. energy: -0.514 local terms energy: -196.581956 where: bonds (distance) C4'-P energy: -30.491 bonds (distance) P-C4' energy: -46.177 flat angles C4'-P-C4' energy: -46.557 flat angles P-C4'-P energy: -31.370 tors. eta vs tors. theta energy: -41.987 Dist. restrs. and SS energy: -106.200 (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: 46 Temperature: 1.250000 Total energy: -731.875337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.875337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.275337 (E_RNA) where: Base-Base interactions energy: -409.272 where: short stacking energy: -172.426 Base-Backbone interact. energy: 3.095 local terms energy: -214.098969 where: bonds (distance) C4'-P energy: -45.682 bonds (distance) P-C4' energy: -52.876 flat angles C4'-P-C4' energy: -49.060 flat angles P-C4'-P energy: -29.225 tors. eta vs tors. theta energy: -37.256 Dist. restrs. and SS energy: -111.600 (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: 46 Temperature: 1.300000 Total energy: -616.791830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.791830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.191830 (E_RNA) where: Base-Base interactions energy: -325.421 where: short stacking energy: -129.501 Base-Backbone interact. energy: -1.059 local terms energy: -187.712218 where: bonds (distance) C4'-P energy: -39.133 bonds (distance) P-C4' energy: -44.146 flat angles C4'-P-C4' energy: -48.918 flat angles P-C4'-P energy: -31.782 tors. eta vs tors. theta energy: -23.733 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: 10, replica: 5 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -557.044639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.044639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.044639 (E_RNA) where: Base-Base interactions energy: -306.704 where: short stacking energy: -127.686 Base-Backbone interact. energy: -1.485 local terms energy: -167.855318 where: bonds (distance) C4'-P energy: -45.034 bonds (distance) P-C4' energy: -47.874 flat angles C4'-P-C4' energy: -38.800 flat angles P-C4'-P energy: -16.390 tors. eta vs tors. theta energy: -19.757 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: 10 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -1038.425062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.425062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.225062 (E_RNA) where: Base-Base interactions energy: -653.633 where: short stacking energy: -269.701 Base-Backbone interact. energy: -0.941 local terms energy: -277.650588 where: bonds (distance) C4'-P energy: -50.633 bonds (distance) P-C4' energy: -51.922 flat angles C4'-P-C4' energy: -61.658 flat angles P-C4'-P energy: -38.653 tors. eta vs tors. theta energy: -74.784 Dist. restrs. and SS energy: -106.200 (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: 47 Temperature: 0.950000 Total energy: -948.067456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.067456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.667456 (E_RNA) where: Base-Base interactions energy: -541.023 where: short stacking energy: -231.569 Base-Backbone interact. energy: -1.365 local terms energy: -283.279823 where: bonds (distance) C4'-P energy: -55.006 bonds (distance) P-C4' energy: -61.918 flat angles C4'-P-C4' energy: -56.863 flat angles P-C4'-P energy: -42.560 tors. eta vs tors. theta energy: -66.933 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: 3, replica: 1 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -865.950230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.950230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.350230 (E_RNA) where: Base-Base interactions energy: -540.529 where: short stacking energy: -240.453 Base-Backbone interact. energy: -0.545 local terms energy: -267.276675 where: bonds (distance) C4'-P energy: -38.992 bonds (distance) P-C4' energy: -59.047 flat angles C4'-P-C4' energy: -60.182 flat angles P-C4'-P energy: -41.732 tors. eta vs tors. theta energy: -67.322 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: 4, replica: 4 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -870.989050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.989050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.189050 (E_RNA) where: Base-Base interactions energy: -547.965 where: short stacking energy: -232.448 Base-Backbone interact. energy: -0.796 local terms energy: -257.428020 where: bonds (distance) C4'-P energy: -42.040 bonds (distance) P-C4' energy: -55.046 flat angles C4'-P-C4' energy: -50.703 flat angles P-C4'-P energy: -42.507 tors. eta vs tors. theta energy: -67.131 Dist. restrs. and SS energy: -64.800 (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: 47 Temperature: 1.100000 Total energy: -828.895423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.895423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.895423 (E_RNA) where: Base-Base interactions energy: -475.711 where: short stacking energy: -193.926 Base-Backbone interact. energy: -1.093 local terms energy: -235.091540 where: bonds (distance) C4'-P energy: -47.425 bonds (distance) P-C4' energy: -54.233 flat angles C4'-P-C4' energy: -58.161 flat angles P-C4'-P energy: -29.002 tors. eta vs tors. theta energy: -46.270 Dist. restrs. and SS energy: -117.000 (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: 47 Temperature: 1.150000 Total energy: -822.984587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.984587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.984587 (E_RNA) where: Base-Base interactions energy: -501.638 where: short stacking energy: -196.838 Base-Backbone interact. energy: 0.170 local terms energy: -231.516557 where: bonds (distance) C4'-P energy: -47.989 bonds (distance) P-C4' energy: -55.754 flat angles C4'-P-C4' energy: -49.489 flat angles P-C4'-P energy: -29.077 tors. eta vs tors. theta energy: -49.207 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: 7, replica: 9 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -760.647599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.647599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.447599 (E_RNA) where: Base-Base interactions energy: -436.576 where: short stacking energy: -196.470 Base-Backbone interact. energy: 1.824 local terms energy: -210.695593 where: bonds (distance) C4'-P energy: -47.978 bonds (distance) P-C4' energy: -40.747 flat angles C4'-P-C4' energy: -54.997 flat angles P-C4'-P energy: -13.902 tors. eta vs tors. theta energy: -53.071 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: 8, replica: 2 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -695.780579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.780579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.180579 (E_RNA) where: Base-Base interactions energy: -369.270 where: short stacking energy: -168.682 Base-Backbone interact. energy: 0.281 local terms energy: -224.191642 where: bonds (distance) C4'-P energy: -50.234 bonds (distance) P-C4' energy: -53.297 flat angles C4'-P-C4' energy: -55.611 flat angles P-C4'-P energy: -26.755 tors. eta vs tors. theta energy: -38.295 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: 9, replica: 8 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -752.432487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.432487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.832487 (E_RNA) where: Base-Base interactions energy: -447.302 where: short stacking energy: -193.493 Base-Backbone interact. energy: 0.387 local terms energy: -184.917339 where: bonds (distance) C4'-P energy: -21.151 bonds (distance) P-C4' energy: -46.689 flat angles C4'-P-C4' energy: -54.157 flat angles P-C4'-P energy: -24.974 tors. eta vs tors. theta energy: -37.947 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: 10, replica: 5 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -539.198962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.198962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.398962 (E_RNA) where: Base-Base interactions energy: -271.594 where: short stacking energy: -114.016 Base-Backbone interact. energy: -1.345 local terms energy: -183.460238 where: bonds (distance) C4'-P energy: -37.069 bonds (distance) P-C4' energy: -40.430 flat angles C4'-P-C4' energy: -58.393 flat angles P-C4'-P energy: -26.718 tors. eta vs tors. theta energy: -20.850 Dist. restrs. and SS energy: -82.800 (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: 48 Temperature: 0.900000 Total energy: -1032.624305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.624305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.424305 (E_RNA) where: Base-Base interactions energy: -634.844 where: short stacking energy: -252.030 Base-Backbone interact. energy: -2.810 local terms energy: -288.770075 where: bonds (distance) C4'-P energy: -60.293 bonds (distance) P-C4' energy: -59.891 flat angles C4'-P-C4' energy: -53.747 flat angles P-C4'-P energy: -41.006 tors. eta vs tors. theta energy: -73.833 Dist. restrs. and SS energy: -106.200 (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: 48 Temperature: 0.950000 Total energy: -976.549010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.549010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.149010 (E_RNA) where: Base-Base interactions energy: -571.668 where: short stacking energy: -248.541 Base-Backbone interact. energy: -0.987 local terms energy: -281.493391 where: bonds (distance) C4'-P energy: -53.487 bonds (distance) P-C4' energy: -55.032 flat angles C4'-P-C4' energy: -61.692 flat angles P-C4'-P energy: -42.893 tors. eta vs tors. theta energy: -68.389 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: 3, replica: 4 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -908.816441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.816441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.016441 (E_RNA) where: Base-Base interactions energy: -592.743 where: short stacking energy: -255.124 Base-Backbone interact. energy: -1.269 local terms energy: -250.004328 where: bonds (distance) C4'-P energy: -49.755 bonds (distance) P-C4' energy: -40.326 flat angles C4'-P-C4' energy: -60.057 flat angles P-C4'-P energy: -27.386 tors. eta vs tors. theta energy: -72.480 Dist. restrs. and SS energy: -64.800 (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: 48 Temperature: 1.050000 Total energy: -873.875973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.875973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.275973 (E_RNA) where: Base-Base interactions energy: -541.776 where: short stacking energy: -244.183 Base-Backbone interact. energy: -1.209 local terms energy: -273.290576 where: bonds (distance) C4'-P energy: -51.982 bonds (distance) P-C4' energy: -48.468 flat angles C4'-P-C4' energy: -58.078 flat angles P-C4'-P energy: -46.180 tors. eta vs tors. theta energy: -68.583 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: 5, replica: 6 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -862.549490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.549490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.349490 (E_RNA) where: Base-Base interactions energy: -533.993 where: short stacking energy: -215.101 Base-Backbone interact. energy: 2.229 local terms energy: -233.584973 where: bonds (distance) C4'-P energy: -52.502 bonds (distance) P-C4' energy: -45.263 flat angles C4'-P-C4' energy: -46.960 flat angles P-C4'-P energy: -32.788 tors. eta vs tors. theta energy: -56.072 Dist. restrs. and SS energy: -97.200 (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: 48 Temperature: 1.150000 Total energy: -761.970025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.970025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.370025 (E_RNA) where: Base-Base interactions energy: -423.631 where: short stacking energy: -170.997 Base-Backbone interact. energy: -0.639 local terms energy: -217.099464 where: bonds (distance) C4'-P energy: -53.120 bonds (distance) P-C4' energy: -48.122 flat angles C4'-P-C4' energy: -47.947 flat angles P-C4'-P energy: -25.326 tors. eta vs tors. theta energy: -42.584 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: 7, replica: 9 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -714.679449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.679449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.279449 (E_RNA) where: Base-Base interactions energy: -388.815 where: short stacking energy: -167.875 Base-Backbone interact. energy: -0.863 local terms energy: -211.601663 where: bonds (distance) C4'-P energy: -43.640 bonds (distance) P-C4' energy: -54.504 flat angles C4'-P-C4' energy: -43.696 flat angles P-C4'-P energy: -31.070 tors. eta vs tors. theta energy: -38.692 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: 2 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -691.959766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.959766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.359766 (E_RNA) where: Base-Base interactions energy: -363.194 where: short stacking energy: -155.507 Base-Backbone interact. energy: -3.188 local terms energy: -213.977292 where: bonds (distance) C4'-P energy: -47.860 bonds (distance) P-C4' energy: -51.067 flat angles C4'-P-C4' energy: -58.824 flat angles P-C4'-P energy: -26.234 tors. eta vs tors. theta energy: -29.991 Dist. restrs. and SS energy: -111.600 (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: 48 Temperature: 1.300000 Total energy: -725.098162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.098162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.098162 (E_RNA) where: Base-Base interactions energy: -401.688 where: short stacking energy: -186.390 Base-Backbone interact. energy: -1.041 local terms energy: -205.368956 where: bonds (distance) C4'-P energy: -43.322 bonds (distance) P-C4' energy: -54.631 flat angles C4'-P-C4' energy: -49.093 flat angles P-C4'-P energy: -26.617 tors. eta vs tors. theta energy: -31.706 Dist. restrs. and SS energy: -117.000 (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: 48 Temperature: 1.350000 Total energy: -556.215570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.215570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.615570 (E_RNA) where: Base-Base interactions energy: -289.332 where: short stacking energy: -117.578 Base-Backbone interact. energy: -0.652 local terms energy: -181.632157 where: bonds (distance) C4'-P energy: -45.725 bonds (distance) P-C4' energy: -41.686 flat angles C4'-P-C4' energy: -42.534 flat angles P-C4'-P energy: -29.962 tors. eta vs tors. theta energy: -21.725 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: 1, replica: 10 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -1035.302368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.302368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.302368 (E_RNA) where: Base-Base interactions energy: -638.096 where: short stacking energy: -265.969 Base-Backbone interact. energy: 0.257 local terms energy: -289.462773 where: bonds (distance) C4'-P energy: -55.691 bonds (distance) P-C4' energy: -53.705 flat angles C4'-P-C4' energy: -60.508 flat angles P-C4'-P energy: -45.617 tors. eta vs tors. theta energy: -73.942 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: 2, replica: 7 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -969.356614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.356614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.556614 (E_RNA) where: Base-Base interactions energy: -586.002 where: short stacking energy: -259.436 Base-Backbone interact. energy: -1.102 local terms energy: -263.452978 where: bonds (distance) C4'-P energy: -53.203 bonds (distance) P-C4' energy: -60.972 flat angles C4'-P-C4' energy: -52.056 flat angles P-C4'-P energy: -33.780 tors. eta vs tors. theta energy: -63.442 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: 3, replica: 4 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -906.221209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.221209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.421209 (E_RNA) where: Base-Base interactions energy: -587.826 where: short stacking energy: -229.368 Base-Backbone interact. energy: 0.483 local terms energy: -254.077330 where: bonds (distance) C4'-P energy: -56.397 bonds (distance) P-C4' energy: -53.766 flat angles C4'-P-C4' energy: -49.655 flat angles P-C4'-P energy: -27.457 tors. eta vs tors. theta energy: -66.803 Dist. restrs. and SS energy: -64.800 (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: 49 Temperature: 1.050000 Total energy: -873.457564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.457564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.857564 (E_RNA) where: Base-Base interactions energy: -560.290 where: short stacking energy: -250.540 Base-Backbone interact. energy: -0.734 local terms energy: -254.833687 where: bonds (distance) C4'-P energy: -49.335 bonds (distance) P-C4' energy: -39.419 flat angles C4'-P-C4' energy: -49.753 flat angles P-C4'-P energy: -43.835 tors. eta vs tors. theta energy: -72.492 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: 5, replica: 6 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -819.528429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.528429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.128429 (E_RNA) where: Base-Base interactions energy: -482.491 where: short stacking energy: -191.427 Base-Backbone interact. energy: 0.143 local terms energy: -241.780730 where: bonds (distance) C4'-P energy: -50.099 bonds (distance) P-C4' energy: -54.740 flat angles C4'-P-C4' energy: -56.491 flat angles P-C4'-P energy: -30.252 tors. eta vs tors. theta energy: -50.199 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: 6, replica: 3 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -772.502506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.502506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.102506 (E_RNA) where: Base-Base interactions energy: -435.273 where: short stacking energy: -178.545 Base-Backbone interact. energy: 2.017 local terms energy: -216.846384 where: bonds (distance) C4'-P energy: -54.007 bonds (distance) P-C4' energy: -48.480 flat angles C4'-P-C4' energy: -37.886 flat angles P-C4'-P energy: -33.113 tors. eta vs tors. theta energy: -43.361 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: 7, replica: 9 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -767.005300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.005300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.605300 (E_RNA) where: Base-Base interactions energy: -423.095 where: short stacking energy: -194.271 Base-Backbone interact. energy: -1.786 local terms energy: -228.724413 where: bonds (distance) C4'-P energy: -48.215 bonds (distance) P-C4' energy: -50.585 flat angles C4'-P-C4' energy: -46.219 flat angles P-C4'-P energy: -39.225 tors. eta vs tors. theta energy: -44.481 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: 8 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -736.784498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.784498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.384498 (E_RNA) where: Base-Base interactions energy: -416.884 where: short stacking energy: -157.588 Base-Backbone interact. energy: -1.816 local terms energy: -195.684540 where: bonds (distance) C4'-P energy: -49.549 bonds (distance) P-C4' energy: -43.666 flat angles C4'-P-C4' energy: -55.164 flat angles P-C4'-P energy: -23.625 tors. eta vs tors. theta energy: -23.681 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: 9, replica: 2 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -656.808252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.808252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.808252 (E_RNA) where: Base-Base interactions energy: -345.619 where: short stacking energy: -132.817 Base-Backbone interact. energy: -0.634 local terms energy: -202.555410 where: bonds (distance) C4'-P energy: -46.043 bonds (distance) P-C4' energy: -43.220 flat angles C4'-P-C4' energy: -45.784 flat angles P-C4'-P energy: -39.915 tors. eta vs tors. theta energy: -27.594 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: 10, replica: 5 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -527.771636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.771636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.571636 (E_RNA) where: Base-Base interactions energy: -278.890 where: short stacking energy: -136.086 Base-Backbone interact. energy: -1.137 local terms energy: -168.543968 where: bonds (distance) C4'-P energy: -35.677 bonds (distance) P-C4' energy: -47.571 flat angles C4'-P-C4' energy: -47.738 flat angles P-C4'-P energy: -18.949 tors. eta vs tors. theta energy: -18.610 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: 1, replica: 10 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -1035.193560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.193560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.193560 (E_RNA) where: Base-Base interactions energy: -649.519 where: short stacking energy: -272.297 Base-Backbone interact. energy: -2.978 local terms energy: -274.696306 where: bonds (distance) C4'-P energy: -54.192 bonds (distance) P-C4' energy: -47.362 flat angles C4'-P-C4' energy: -55.381 flat angles P-C4'-P energy: -43.378 tors. eta vs tors. theta energy: -74.383 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: 2, replica: 7 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -972.948742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.948742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.548742 (E_RNA) where: Base-Base interactions energy: -584.776 where: short stacking energy: -249.454 Base-Backbone interact. energy: -0.308 local terms energy: -265.463904 where: bonds (distance) C4'-P energy: -59.196 bonds (distance) P-C4' energy: -55.208 flat angles C4'-P-C4' energy: -50.290 flat angles P-C4'-P energy: -35.897 tors. eta vs tors. theta energy: -64.873 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: 3, replica: 1 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -892.674836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.674836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.274836 (E_RNA) where: Base-Base interactions energy: -559.429 where: short stacking energy: -242.790 Base-Backbone interact. energy: -0.088 local terms energy: -273.758183 where: bonds (distance) C4'-P energy: -53.991 bonds (distance) P-C4' energy: -55.793 flat angles C4'-P-C4' energy: -57.320 flat angles P-C4'-P energy: -35.087 tors. eta vs tors. theta energy: -71.567 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: 4, replica: 4 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -875.693178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.693178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.093178 (E_RNA) where: Base-Base interactions energy: -575.938 where: short stacking energy: -227.492 Base-Backbone interact. energy: 1.587 local terms energy: -243.741400 where: bonds (distance) C4'-P energy: -51.967 bonds (distance) P-C4' energy: -49.698 flat angles C4'-P-C4' energy: -48.151 flat angles P-C4'-P energy: -29.685 tors. eta vs tors. theta energy: -64.239 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: 5, replica: 6 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -834.415559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.415559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.215559 (E_RNA) where: Base-Base interactions energy: -515.095 where: short stacking energy: -209.221 Base-Backbone interact. energy: -0.886 local terms energy: -221.235438 where: bonds (distance) C4'-P energy: -46.886 bonds (distance) P-C4' energy: -49.023 flat angles C4'-P-C4' energy: -55.870 flat angles P-C4'-P energy: -14.480 tors. eta vs tors. theta energy: -54.976 Dist. restrs. and SS energy: -97.200 (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: 50 Temperature: 1.150000 Total energy: -756.776186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.776186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.776186 (E_RNA) where: Base-Base interactions energy: -420.525 where: short stacking energy: -181.754 Base-Backbone interact. energy: -1.642 local terms energy: -217.609022 where: bonds (distance) C4'-P energy: -53.427 bonds (distance) P-C4' energy: -45.401 flat angles C4'-P-C4' energy: -50.054 flat angles P-C4'-P energy: -32.018 tors. eta vs tors. theta energy: -36.710 Dist. restrs. and SS energy: -117.000 (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: 50 Temperature: 1.200000 Total energy: -781.531687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.531687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.931687 (E_RNA) where: Base-Base interactions energy: -439.605 where: short stacking energy: -180.934 Base-Backbone interact. energy: -2.137 local terms energy: -219.190093 where: bonds (distance) C4'-P energy: -43.714 bonds (distance) P-C4' energy: -42.042 flat angles C4'-P-C4' energy: -50.825 flat angles P-C4'-P energy: -37.445 tors. eta vs tors. theta energy: -45.164 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: 8 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -753.260162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.260162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.660162 (E_RNA) where: Base-Base interactions energy: -426.699 where: short stacking energy: -173.836 Base-Backbone interact. energy: -1.616 local terms energy: -204.344737 where: bonds (distance) C4'-P energy: -42.028 bonds (distance) P-C4' energy: -44.776 flat angles C4'-P-C4' energy: -38.865 flat angles P-C4'-P energy: -40.779 tors. eta vs tors. theta energy: -37.898 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: 9, replica: 2 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -663.632313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.632313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.832313 (E_RNA) where: Base-Base interactions energy: -356.970 where: short stacking energy: -149.537 Base-Backbone interact. energy: -1.016 local terms energy: -195.846668 where: bonds (distance) C4'-P energy: -35.171 bonds (distance) P-C4' energy: -52.995 flat angles C4'-P-C4' energy: -49.824 flat angles P-C4'-P energy: -29.731 tors. eta vs tors. theta energy: -28.125 Dist. restrs. and SS energy: -109.800 (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: 50 Temperature: 1.350000 Total energy: -540.700704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.700704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.900704 (E_RNA) where: Base-Base interactions energy: -285.753 where: short stacking energy: -116.270 Base-Backbone interact. energy: 0.937 local terms energy: -173.084648 where: bonds (distance) C4'-P energy: -48.669 bonds (distance) P-C4' energy: -42.646 flat angles C4'-P-C4' energy: -45.513 flat angles P-C4'-P energy: -22.805 tors. eta vs tors. theta energy: -13.451 Dist. restrs. and SS energy: -82.800 (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: 51 Temperature: 0.900000 Total energy: -1053.466881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.466881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.466881 (E_RNA) where: Base-Base interactions energy: -651.595 where: short stacking energy: -264.983 Base-Backbone interact. energy: -1.488 local terms energy: -292.384171 where: bonds (distance) C4'-P energy: -55.493 bonds (distance) P-C4' energy: -59.489 flat angles C4'-P-C4' energy: -57.570 flat angles P-C4'-P energy: -38.269 tors. eta vs tors. theta energy: -81.563 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: 2, replica: 7 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -964.437276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.437276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.837276 (E_RNA) where: Base-Base interactions energy: -561.662 where: short stacking energy: -239.225 Base-Backbone interact. energy: -2.076 local terms energy: -280.098932 where: bonds (distance) C4'-P energy: -56.288 bonds (distance) P-C4' energy: -51.507 flat angles C4'-P-C4' energy: -57.064 flat angles P-C4'-P energy: -44.571 tors. eta vs tors. theta energy: -70.668 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: 3, replica: 1 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -895.333478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.333478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.533478 (E_RNA) where: Base-Base interactions energy: -562.869 where: short stacking energy: -221.257 Base-Backbone interact. energy: -2.038 local terms energy: -274.625572 where: bonds (distance) C4'-P energy: -52.398 bonds (distance) P-C4' energy: -51.489 flat angles C4'-P-C4' energy: -58.850 flat angles P-C4'-P energy: -43.695 tors. eta vs tors. theta energy: -68.194 Dist. restrs. and SS energy: -55.800 (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: 51 Temperature: 1.050000 Total energy: -860.832501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.832501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.632501 (E_RNA) where: Base-Base interactions energy: -512.047 where: short stacking energy: -219.543 Base-Backbone interact. energy: 1.536 local terms energy: -253.121050 where: bonds (distance) C4'-P energy: -52.836 bonds (distance) P-C4' energy: -54.434 flat angles C4'-P-C4' energy: -53.005 flat angles P-C4'-P energy: -42.047 tors. eta vs tors. theta energy: -50.799 Dist. restrs. and SS energy: -97.200 (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: 51 Temperature: 1.100000 Total energy: -846.127690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.127690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.327690 (E_RNA) where: Base-Base interactions energy: -528.418 where: short stacking energy: -213.254 Base-Backbone interact. energy: -2.468 local terms energy: -250.441921 where: bonds (distance) C4'-P energy: -47.132 bonds (distance) P-C4' energy: -57.576 flat angles C4'-P-C4' energy: -53.783 flat angles P-C4'-P energy: -30.269 tors. eta vs tors. theta energy: -61.683 Dist. restrs. and SS energy: -64.800 (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: 51 Temperature: 1.150000 Total energy: -805.321114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.321114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.921114 (E_RNA) where: Base-Base interactions energy: -453.476 where: short stacking energy: -197.517 Base-Backbone interact. energy: -1.061 local terms energy: -228.384441 where: bonds (distance) C4'-P energy: -52.218 bonds (distance) P-C4' energy: -48.186 flat angles C4'-P-C4' energy: -53.802 flat angles P-C4'-P energy: -30.706 tors. eta vs tors. theta energy: -43.473 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: 7, replica: 3 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -714.712847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.712847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.512847 (E_RNA) where: Base-Base interactions energy: -389.145 where: short stacking energy: -167.684 Base-Backbone interact. energy: -0.178 local terms energy: -210.189725 where: bonds (distance) C4'-P energy: -46.913 bonds (distance) P-C4' energy: -52.347 flat angles C4'-P-C4' energy: -50.302 flat angles P-C4'-P energy: -28.598 tors. eta vs tors. theta energy: -32.030 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: 8, replica: 8 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -761.216554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.216554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.216554 (E_RNA) where: Base-Base interactions energy: -446.034 where: short stacking energy: -186.462 Base-Backbone interact. energy: -1.396 local terms energy: -196.786894 where: bonds (distance) C4'-P energy: -38.066 bonds (distance) P-C4' energy: -51.590 flat angles C4'-P-C4' energy: -46.336 flat angles P-C4'-P energy: -30.333 tors. eta vs tors. theta energy: -30.463 Dist. restrs. and SS energy: -117.000 (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: 51 Temperature: 1.300000 Total energy: -666.363728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.363728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.563728 (E_RNA) where: Base-Base interactions energy: -377.033 where: short stacking energy: -163.155 Base-Backbone interact. energy: 2.204 local terms energy: -172.735133 where: bonds (distance) C4'-P energy: -39.024 bonds (distance) P-C4' energy: -47.715 flat angles C4'-P-C4' energy: -41.935 flat angles P-C4'-P energy: -17.487 tors. eta vs tors. theta energy: -26.574 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: 10, replica: 5 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -535.726091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.726091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.926091 (E_RNA) where: Base-Base interactions energy: -275.786 where: short stacking energy: -118.439 Base-Backbone interact. energy: 0.064 local terms energy: -177.203836 where: bonds (distance) C4'-P energy: -34.931 bonds (distance) P-C4' energy: -45.923 flat angles C4'-P-C4' energy: -42.178 flat angles P-C4'-P energy: -29.976 tors. eta vs tors. theta energy: -24.195 Dist. restrs. and SS energy: -82.800 (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: 52 Temperature: 0.900000 Total energy: -1047.756408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.756408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.556408 (E_RNA) where: Base-Base interactions energy: -643.586 where: short stacking energy: -264.957 Base-Backbone interact. energy: -0.858 local terms energy: -297.112286 where: bonds (distance) C4'-P energy: -60.532 bonds (distance) P-C4' energy: -59.199 flat angles C4'-P-C4' energy: -62.212 flat angles P-C4'-P energy: -42.898 tors. eta vs tors. theta energy: -72.270 Dist. restrs. and SS energy: -106.200 (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: 52 Temperature: 0.950000 Total energy: -977.424142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.424142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.824142 (E_RNA) where: Base-Base interactions energy: -579.564 where: short stacking energy: -257.877 Base-Backbone interact. energy: 0.211 local terms energy: -277.470460 where: bonds (distance) C4'-P energy: -51.311 bonds (distance) P-C4' energy: -59.124 flat angles C4'-P-C4' energy: -56.256 flat angles P-C4'-P energy: -43.106 tors. eta vs tors. theta energy: -67.673 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: 3, replica: 1 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -902.414770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.414770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.614770 (E_RNA) where: Base-Base interactions energy: -576.048 where: short stacking energy: -254.724 Base-Backbone interact. energy: -2.107 local terms energy: -268.459546 where: bonds (distance) C4'-P energy: -55.310 bonds (distance) P-C4' energy: -48.573 flat angles C4'-P-C4' energy: -49.218 flat angles P-C4'-P energy: -36.255 tors. eta vs tors. theta energy: -79.103 Dist. restrs. and SS energy: -55.800 (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: 52 Temperature: 1.050000 Total energy: -863.336306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.336306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.936306 (E_RNA) where: Base-Base interactions energy: -531.449 where: short stacking energy: -227.929 Base-Backbone interact. energy: 3.005 local terms energy: -239.492943 where: bonds (distance) C4'-P energy: -46.429 bonds (distance) P-C4' energy: -49.450 flat angles C4'-P-C4' energy: -58.276 flat angles P-C4'-P energy: -31.322 tors. eta vs tors. theta energy: -54.015 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: 5, replica: 4 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -852.696717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.696717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.096717 (E_RNA) where: Base-Base interactions energy: -558.073 where: short stacking energy: -223.054 Base-Backbone interact. energy: -0.985 local terms energy: -236.039136 where: bonds (distance) C4'-P energy: -48.622 bonds (distance) P-C4' energy: -47.176 flat angles C4'-P-C4' energy: -59.031 flat angles P-C4'-P energy: -26.261 tors. eta vs tors. theta energy: -54.949 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: 6, replica: 9 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -785.425397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.425397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.025397 (E_RNA) where: Base-Base interactions energy: -434.330 where: short stacking energy: -197.911 Base-Backbone interact. energy: -2.042 local terms energy: -226.653680 where: bonds (distance) C4'-P energy: -51.444 bonds (distance) P-C4' energy: -56.855 flat angles C4'-P-C4' energy: -56.878 flat angles P-C4'-P energy: -22.972 tors. eta vs tors. theta energy: -38.505 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: 7, replica: 8 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -794.514854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.514854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.714854 (E_RNA) where: Base-Base interactions energy: -456.422 where: short stacking energy: -181.165 Base-Backbone interact. energy: 0.252 local terms energy: -219.544557 where: bonds (distance) C4'-P energy: -39.941 bonds (distance) P-C4' energy: -56.431 flat angles C4'-P-C4' energy: -53.144 flat angles P-C4'-P energy: -26.632 tors. eta vs tors. theta energy: -43.396 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: 3 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -711.821536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.821536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.421536 (E_RNA) where: Base-Base interactions energy: -378.032 where: short stacking energy: -162.626 Base-Backbone interact. energy: -0.356 local terms energy: -211.033824 where: bonds (distance) C4'-P energy: -50.591 bonds (distance) P-C4' energy: -47.557 flat angles C4'-P-C4' energy: -52.282 flat angles P-C4'-P energy: -30.115 tors. eta vs tors. theta energy: -30.489 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: 9, replica: 2 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -685.303278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.303278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.903278 (E_RNA) where: Base-Base interactions energy: -381.026 where: short stacking energy: -142.036 Base-Backbone interact. energy: 2.243 local terms energy: -184.120440 where: bonds (distance) C4'-P energy: -45.223 bonds (distance) P-C4' energy: -42.552 flat angles C4'-P-C4' energy: -42.530 flat angles P-C4'-P energy: -29.952 tors. eta vs tors. theta energy: -23.864 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: 10, replica: 5 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -572.867638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.867638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.267638 (E_RNA) where: Base-Base interactions energy: -302.149 where: short stacking energy: -141.694 Base-Backbone interact. energy: -2.064 local terms energy: -184.054701 where: bonds (distance) C4'-P energy: -41.314 bonds (distance) P-C4' energy: -47.141 flat angles C4'-P-C4' energy: -43.065 flat angles P-C4'-P energy: -26.413 tors. eta vs tors. theta energy: -26.121 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: 1, replica: 10 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -1043.786175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.786175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.586175 (E_RNA) where: Base-Base interactions energy: -645.591 where: short stacking energy: -289.834 Base-Backbone interact. energy: -0.890 local terms energy: -291.104883 where: bonds (distance) C4'-P energy: -55.128 bonds (distance) P-C4' energy: -61.313 flat angles C4'-P-C4' energy: -61.173 flat angles P-C4'-P energy: -35.550 tors. eta vs tors. theta energy: -77.941 Dist. restrs. and SS energy: -106.200 (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: 53 Temperature: 0.950000 Total energy: -946.894771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.894771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.494771 (E_RNA) where: Base-Base interactions energy: -563.949 where: short stacking energy: -231.034 Base-Backbone interact. energy: -1.733 local terms energy: -258.812109 where: bonds (distance) C4'-P energy: -45.941 bonds (distance) P-C4' energy: -54.888 flat angles C4'-P-C4' energy: -52.563 flat angles P-C4'-P energy: -42.677 tors. eta vs tors. theta energy: -62.743 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: 3, replica: 1 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -943.331709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.331709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.731709 (E_RNA) where: Base-Base interactions energy: -601.658 where: short stacking energy: -251.807 Base-Backbone interact. energy: -0.856 local terms energy: -283.217253 where: bonds (distance) C4'-P energy: -46.969 bonds (distance) P-C4' energy: -51.802 flat angles C4'-P-C4' energy: -56.789 flat angles P-C4'-P energy: -47.612 tors. eta vs tors. theta energy: -80.045 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: 4, replica: 4 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -892.831751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.831751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.031751 (E_RNA) where: Base-Base interactions energy: -575.429 where: short stacking energy: -238.840 Base-Backbone interact. energy: -1.280 local terms energy: -251.323269 where: bonds (distance) C4'-P energy: -48.863 bonds (distance) P-C4' energy: -46.416 flat angles C4'-P-C4' energy: -52.037 flat angles P-C4'-P energy: -37.461 tors. eta vs tors. theta energy: -66.546 Dist. restrs. and SS energy: -64.800 (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: 53 Temperature: 1.100000 Total energy: -847.772923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.772923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.372923 (E_RNA) where: Base-Base interactions energy: -509.297 where: short stacking energy: -203.240 Base-Backbone interact. energy: -1.393 local terms energy: -241.683231 where: bonds (distance) C4'-P energy: -45.277 bonds (distance) P-C4' energy: -55.511 flat angles C4'-P-C4' energy: -56.873 flat angles P-C4'-P energy: -33.217 tors. eta vs tors. theta energy: -50.806 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: 6, replica: 9 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -823.222811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.222811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.422811 (E_RNA) where: Base-Base interactions energy: -466.625 where: short stacking energy: -214.812 Base-Backbone interact. energy: 2.012 local terms energy: -239.808947 where: bonds (distance) C4'-P energy: -48.186 bonds (distance) P-C4' energy: -48.479 flat angles C4'-P-C4' energy: -46.189 flat angles P-C4'-P energy: -43.084 tors. eta vs tors. theta energy: -53.871 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: 8 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -788.076054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.076054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.076054 (E_RNA) where: Base-Base interactions energy: -445.838 where: short stacking energy: -178.480 Base-Backbone interact. energy: -1.015 local terms energy: -224.223247 where: bonds (distance) C4'-P energy: -43.166 bonds (distance) P-C4' energy: -55.472 flat angles C4'-P-C4' energy: -49.883 flat angles P-C4'-P energy: -36.314 tors. eta vs tors. theta energy: -39.388 Dist. restrs. and SS energy: -117.000 (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: 53 Temperature: 1.250000 Total energy: -705.849721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.849721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.049721 (E_RNA) where: Base-Base interactions energy: -382.175 where: short stacking energy: -158.285 Base-Backbone interact. energy: -0.498 local terms energy: -204.376803 where: bonds (distance) C4'-P energy: -47.183 bonds (distance) P-C4' energy: -41.003 flat angles C4'-P-C4' energy: -50.096 flat angles P-C4'-P energy: -31.078 tors. eta vs tors. theta energy: -35.017 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: 9, replica: 3 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -692.963110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.963110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.363110 (E_RNA) where: Base-Base interactions energy: -389.566 where: short stacking energy: -156.092 Base-Backbone interact. energy: -1.096 local terms energy: -181.700654 where: bonds (distance) C4'-P energy: -45.922 bonds (distance) P-C4' energy: -43.685 flat angles C4'-P-C4' energy: -45.179 flat angles P-C4'-P energy: -25.120 tors. eta vs tors. theta energy: -21.793 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: 10, replica: 5 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -566.386214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.386214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.386214 (E_RNA) where: Base-Base interactions energy: -292.201 where: short stacking energy: -140.341 Base-Backbone interact. energy: 1.195 local terms energy: -194.379736 where: bonds (distance) C4'-P energy: -43.746 bonds (distance) P-C4' energy: -44.657 flat angles C4'-P-C4' energy: -45.371 flat angles P-C4'-P energy: -28.356 tors. eta vs tors. theta energy: -32.251 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: 10 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -1041.944275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.944275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.944275 (E_RNA) where: Base-Base interactions energy: -663.416 where: short stacking energy: -289.110 Base-Backbone interact. energy: -0.857 local terms energy: -269.671665 where: bonds (distance) C4'-P energy: -50.032 bonds (distance) P-C4' energy: -50.338 flat angles C4'-P-C4' energy: -64.173 flat angles P-C4'-P energy: -22.891 tors. eta vs tors. theta energy: -82.238 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: 2, replica: 7 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -972.047530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.047530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.647530 (E_RNA) where: Base-Base interactions energy: -598.660 where: short stacking energy: -234.533 Base-Backbone interact. energy: -1.309 local terms energy: -249.677749 where: bonds (distance) C4'-P energy: -43.128 bonds (distance) P-C4' energy: -55.166 flat angles C4'-P-C4' energy: -55.879 flat angles P-C4'-P energy: -32.350 tors. eta vs tors. theta energy: -63.155 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: 3, replica: 1 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -937.127390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.127390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.527390 (E_RNA) where: Base-Base interactions energy: -602.460 where: short stacking energy: -258.986 Base-Backbone interact. energy: -1.251 local terms energy: -275.816676 where: bonds (distance) C4'-P energy: -53.314 bonds (distance) P-C4' energy: -57.268 flat angles C4'-P-C4' energy: -61.041 flat angles P-C4'-P energy: -24.229 tors. eta vs tors. theta energy: -79.965 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: 4, replica: 4 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -887.930983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.930983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.130983 (E_RNA) where: Base-Base interactions energy: -567.190 where: short stacking energy: -231.191 Base-Backbone interact. energy: -1.305 local terms energy: -254.635152 where: bonds (distance) C4'-P energy: -49.048 bonds (distance) P-C4' energy: -47.480 flat angles C4'-P-C4' energy: -53.663 flat angles P-C4'-P energy: -38.426 tors. eta vs tors. theta energy: -66.018 Dist. restrs. and SS energy: -64.800 (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: 54 Temperature: 1.100000 Total energy: -854.470440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.470440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.070440 (E_RNA) where: Base-Base interactions energy: -503.309 where: short stacking energy: -201.482 Base-Backbone interact. energy: -1.431 local terms energy: -254.330403 where: bonds (distance) C4'-P energy: -55.625 bonds (distance) P-C4' energy: -58.037 flat angles C4'-P-C4' energy: -57.366 flat angles P-C4'-P energy: -39.304 tors. eta vs tors. theta energy: -43.998 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: 6, replica: 9 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -816.373387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.373387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.373387 (E_RNA) where: Base-Base interactions energy: -455.414 where: short stacking energy: -195.287 Base-Backbone interact. energy: -1.393 local terms energy: -242.566377 where: bonds (distance) C4'-P energy: -53.169 bonds (distance) P-C4' energy: -48.148 flat angles C4'-P-C4' energy: -56.919 flat angles P-C4'-P energy: -34.681 tors. eta vs tors. theta energy: -49.649 Dist. restrs. and SS energy: -117.000 (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: 54 Temperature: 1.200000 Total energy: -789.463547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.463547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.863547 (E_RNA) where: Base-Base interactions energy: -460.303 where: short stacking energy: -186.665 Base-Backbone interact. energy: -2.688 local terms energy: -205.872862 where: bonds (distance) C4'-P energy: -40.960 bonds (distance) P-C4' energy: -42.418 flat angles C4'-P-C4' energy: -48.461 flat angles P-C4'-P energy: -27.334 tors. eta vs tors. theta energy: -46.701 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: 2 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -722.542462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.542462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.742462 (E_RNA) where: Base-Base interactions energy: -399.168 where: short stacking energy: -168.219 Base-Backbone interact. energy: 0.155 local terms energy: -204.729685 where: bonds (distance) C4'-P energy: -47.274 bonds (distance) P-C4' energy: -44.585 flat angles C4'-P-C4' energy: -60.680 flat angles P-C4'-P energy: -17.520 tors. eta vs tors. theta energy: -34.671 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: 9, replica: 3 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -689.161353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.161353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.561353 (E_RNA) where: Base-Base interactions energy: -387.399 where: short stacking energy: -163.105 Base-Backbone interact. energy: 1.457 local terms energy: -182.618814 where: bonds (distance) C4'-P energy: -36.257 bonds (distance) P-C4' energy: -50.707 flat angles C4'-P-C4' energy: -42.110 flat angles P-C4'-P energy: -20.664 tors. eta vs tors. theta energy: -32.881 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: 10, replica: 5 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -543.396589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.396589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.796589 (E_RNA) where: Base-Base interactions energy: -283.861 where: short stacking energy: -126.180 Base-Backbone interact. energy: -0.028 local terms energy: -174.907247 where: bonds (distance) C4'-P energy: -48.269 bonds (distance) P-C4' energy: -48.197 flat angles C4'-P-C4' energy: -38.712 flat angles P-C4'-P energy: -26.592 tors. eta vs tors. theta energy: -13.138 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: 1, replica: 10 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -1038.600217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.600217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.600217 (E_RNA) where: Base-Base interactions energy: -646.517 where: short stacking energy: -271.317 Base-Backbone interact. energy: -0.975 local terms energy: -283.107955 where: bonds (distance) C4'-P energy: -53.022 bonds (distance) P-C4' energy: -48.557 flat angles C4'-P-C4' energy: -58.066 flat angles P-C4'-P energy: -45.040 tors. eta vs tors. theta energy: -78.422 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: 2, replica: 7 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -981.624492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.624492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.824492 (E_RNA) where: Base-Base interactions energy: -590.168 where: short stacking energy: -249.296 Base-Backbone interact. energy: 0.158 local terms energy: -272.815113 where: bonds (distance) C4'-P energy: -48.556 bonds (distance) P-C4' energy: -56.829 flat angles C4'-P-C4' energy: -61.890 flat angles P-C4'-P energy: -40.803 tors. eta vs tors. theta energy: -64.736 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: 3, replica: 1 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -936.813589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.813589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.213589 (E_RNA) where: Base-Base interactions energy: -611.459 where: short stacking energy: -274.264 Base-Backbone interact. energy: -0.683 local terms energy: -267.071602 where: bonds (distance) C4'-P energy: -44.160 bonds (distance) P-C4' energy: -48.838 flat angles C4'-P-C4' energy: -57.381 flat angles P-C4'-P energy: -36.217 tors. eta vs tors. theta energy: -80.476 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: 4, replica: 4 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -882.603324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.603324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.803324 (E_RNA) where: Base-Base interactions energy: -561.355 where: short stacking energy: -241.951 Base-Backbone interact. energy: -0.394 local terms energy: -256.054500 where: bonds (distance) C4'-P energy: -50.313 bonds (distance) P-C4' energy: -38.730 flat angles C4'-P-C4' energy: -62.446 flat angles P-C4'-P energy: -38.480 tors. eta vs tors. theta energy: -66.086 Dist. restrs. and SS energy: -64.800 (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: 55 Temperature: 1.100000 Total energy: -857.325195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.325195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.925195 (E_RNA) where: Base-Base interactions energy: -519.817 where: short stacking energy: -210.314 Base-Backbone interact. energy: -1.936 local terms energy: -240.172807 where: bonds (distance) C4'-P energy: -41.336 bonds (distance) P-C4' energy: -49.489 flat angles C4'-P-C4' energy: -67.096 flat angles P-C4'-P energy: -32.056 tors. eta vs tors. theta energy: -50.196 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: 6, replica: 9 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -831.447207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.447207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.647207 (E_RNA) where: Base-Base interactions energy: -484.073 where: short stacking energy: -184.459 Base-Backbone interact. energy: -2.041 local terms energy: -226.533089 where: bonds (distance) C4'-P energy: -42.540 bonds (distance) P-C4' energy: -53.210 flat angles C4'-P-C4' energy: -52.209 flat angles P-C4'-P energy: -30.088 tors. eta vs tors. theta energy: -48.486 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: 8 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -806.284077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.284077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.884077 (E_RNA) where: Base-Base interactions energy: -470.669 where: short stacking energy: -202.437 Base-Backbone interact. energy: 0.458 local terms energy: -213.673767 where: bonds (distance) C4'-P energy: -43.739 bonds (distance) P-C4' energy: -39.478 flat angles C4'-P-C4' energy: -48.029 flat angles P-C4'-P energy: -36.040 tors. eta vs tors. theta energy: -46.388 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: 8, replica: 3 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -696.518178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.518178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.318178 (E_RNA) where: Base-Base interactions energy: -399.902 where: short stacking energy: -149.203 Base-Backbone interact. energy: -1.016 local terms energy: -180.399399 where: bonds (distance) C4'-P energy: -52.311 bonds (distance) P-C4' energy: -44.879 flat angles C4'-P-C4' energy: -35.660 flat angles P-C4'-P energy: -25.920 tors. eta vs tors. theta energy: -21.629 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: 2 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -684.793943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.793943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.593943 (E_RNA) where: Base-Base interactions energy: -370.246 where: short stacking energy: -153.433 Base-Backbone interact. energy: -0.051 local terms energy: -199.297308 where: bonds (distance) C4'-P energy: -44.693 bonds (distance) P-C4' energy: -49.922 flat angles C4'-P-C4' energy: -45.496 flat angles P-C4'-P energy: -28.930 tors. eta vs tors. theta energy: -30.256 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: 10, replica: 5 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -595.521279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.521279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.721279 (E_RNA) where: Base-Base interactions energy: -342.659 where: short stacking energy: -143.342 Base-Backbone interact. energy: -1.251 local terms energy: -168.810810 where: bonds (distance) C4'-P energy: -39.986 bonds (distance) P-C4' energy: -43.332 flat angles C4'-P-C4' energy: -45.555 flat angles P-C4'-P energy: -19.781 tors. eta vs tors. theta energy: -20.158 Dist. restrs. and SS energy: -82.800 (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: 56 Temperature: 0.900000 Total energy: -1044.314799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.314799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.314799 (E_RNA) where: Base-Base interactions energy: -661.022 where: short stacking energy: -250.196 Base-Backbone interact. energy: -0.340 local terms energy: -274.952566 where: bonds (distance) C4'-P energy: -40.670 bonds (distance) P-C4' energy: -57.727 flat angles C4'-P-C4' energy: -65.124 flat angles P-C4'-P energy: -40.274 tors. eta vs tors. theta energy: -71.157 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: 2, replica: 7 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -981.026190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.026190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.426190 (E_RNA) where: Base-Base interactions energy: -590.713 where: short stacking energy: -248.812 Base-Backbone interact. energy: -1.882 local terms energy: -267.831355 where: bonds (distance) C4'-P energy: -53.321 bonds (distance) P-C4' energy: -55.993 flat angles C4'-P-C4' energy: -54.396 flat angles P-C4'-P energy: -41.444 tors. eta vs tors. theta energy: -62.677 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: 3, replica: 4 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -891.519824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.519824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.519824 (E_RNA) where: Base-Base interactions energy: -563.791 where: short stacking energy: -227.421 Base-Backbone interact. energy: -1.462 local terms energy: -263.266972 where: bonds (distance) C4'-P energy: -51.397 bonds (distance) P-C4' energy: -60.719 flat angles C4'-P-C4' energy: -47.809 flat angles P-C4'-P energy: -39.752 tors. eta vs tors. theta energy: -63.590 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: 4, replica: 1 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -901.453213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.453213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.653213 (E_RNA) where: Base-Base interactions energy: -566.214 where: short stacking energy: -279.895 Base-Backbone interact. energy: -0.184 local terms energy: -279.254413 where: bonds (distance) C4'-P energy: -47.466 bonds (distance) P-C4' energy: -52.146 flat angles C4'-P-C4' energy: -64.362 flat angles P-C4'-P energy: -31.933 tors. eta vs tors. theta energy: -83.348 Dist. restrs. and SS energy: -55.800 (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: 56 Temperature: 1.100000 Total energy: -852.416112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.416112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.016112 (E_RNA) where: Base-Base interactions energy: -526.043 where: short stacking energy: -209.293 Base-Backbone interact. energy: 0.400 local terms energy: -231.373439 where: bonds (distance) C4'-P energy: -42.395 bonds (distance) P-C4' energy: -45.901 flat angles C4'-P-C4' energy: -51.921 flat angles P-C4'-P energy: -35.128 tors. eta vs tors. theta energy: -56.029 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: 6, replica: 9 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -801.360908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.360908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.560908 (E_RNA) where: Base-Base interactions energy: -464.064 where: short stacking energy: -200.558 Base-Backbone interact. energy: -0.521 local terms energy: -217.975980 where: bonds (distance) C4'-P energy: -44.482 bonds (distance) P-C4' energy: -51.120 flat angles C4'-P-C4' energy: -51.554 flat angles P-C4'-P energy: -23.983 tors. eta vs tors. theta energy: -46.836 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: 8 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -794.993468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.993468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.593468 (E_RNA) where: Base-Base interactions energy: -459.403 where: short stacking energy: -203.877 Base-Backbone interact. energy: -0.297 local terms energy: -212.893685 where: bonds (distance) C4'-P energy: -31.886 bonds (distance) P-C4' energy: -50.459 flat angles C4'-P-C4' energy: -53.483 flat angles P-C4'-P energy: -32.433 tors. eta vs tors. theta energy: -44.632 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: 8, replica: 3 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -676.542142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.542142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.942142 (E_RNA) where: Base-Base interactions energy: -368.029 where: short stacking energy: -143.477 Base-Backbone interact. energy: -1.214 local terms energy: -186.699644 where: bonds (distance) C4'-P energy: -45.486 bonds (distance) P-C4' energy: -41.429 flat angles C4'-P-C4' energy: -51.158 flat angles P-C4'-P energy: -20.221 tors. eta vs tors. theta energy: -28.405 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: 9, replica: 2 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -673.217224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.217224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.817224 (E_RNA) where: Base-Base interactions energy: -353.104 where: short stacking energy: -142.506 Base-Backbone interact. energy: 0.589 local terms energy: -198.302648 where: bonds (distance) C4'-P energy: -44.114 bonds (distance) P-C4' energy: -51.635 flat angles C4'-P-C4' energy: -41.537 flat angles P-C4'-P energy: -30.867 tors. eta vs tors. theta energy: -30.150 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: 10, replica: 5 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -569.573602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.573602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.173602 (E_RNA) where: Base-Base interactions energy: -328.678 where: short stacking energy: -149.687 Base-Backbone interact. energy: 1.578 local terms energy: -156.073285 where: bonds (distance) C4'-P energy: -29.916 bonds (distance) P-C4' energy: -49.571 flat angles C4'-P-C4' energy: -45.638 flat angles P-C4'-P energy: -11.693 tors. eta vs tors. theta energy: -19.255 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: 10 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -1061.234164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.234164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.234164 (E_RNA) where: Base-Base interactions energy: -659.140 where: short stacking energy: -265.286 Base-Backbone interact. energy: -2.121 local terms energy: -291.972496 where: bonds (distance) C4'-P energy: -52.382 bonds (distance) P-C4' energy: -60.793 flat angles C4'-P-C4' energy: -60.455 flat angles P-C4'-P energy: -48.038 tors. eta vs tors. theta energy: -70.305 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: 2, replica: 7 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -974.027801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.027801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.427801 (E_RNA) where: Base-Base interactions energy: -576.993 where: short stacking energy: -237.615 Base-Backbone interact. energy: -1.183 local terms energy: -275.252437 where: bonds (distance) C4'-P energy: -55.336 bonds (distance) P-C4' energy: -59.672 flat angles C4'-P-C4' energy: -57.297 flat angles P-C4'-P energy: -38.847 tors. eta vs tors. theta energy: -64.100 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: 3, replica: 4 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -907.512397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.512397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.512397 (E_RNA) where: Base-Base interactions energy: -584.662 where: short stacking energy: -232.685 Base-Backbone interact. energy: -0.791 local terms energy: -259.059851 where: bonds (distance) C4'-P energy: -52.554 bonds (distance) P-C4' energy: -43.105 flat angles C4'-P-C4' energy: -60.161 flat angles P-C4'-P energy: -45.348 tors. eta vs tors. theta energy: -57.892 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: 4, replica: 1 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -915.535581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.535581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.935581 (E_RNA) where: Base-Base interactions energy: -591.181 where: short stacking energy: -260.288 Base-Backbone interact. energy: -0.620 local terms energy: -266.134401 where: bonds (distance) C4'-P energy: -47.072 bonds (distance) P-C4' energy: -51.855 flat angles C4'-P-C4' energy: -54.529 flat angles P-C4'-P energy: -34.610 tors. eta vs tors. theta energy: -78.069 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: 5, replica: 6 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -857.966824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.966824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.566824 (E_RNA) where: Base-Base interactions energy: -534.860 where: short stacking energy: -217.769 Base-Backbone interact. energy: 2.415 local terms energy: -230.122164 where: bonds (distance) C4'-P energy: -47.408 bonds (distance) P-C4' energy: -45.557 flat angles C4'-P-C4' energy: -45.933 flat angles P-C4'-P energy: -33.083 tors. eta vs tors. theta energy: -58.140 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: 6, replica: 9 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -805.453506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.453506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.653506 (E_RNA) where: Base-Base interactions energy: -455.844 where: short stacking energy: -197.782 Base-Backbone interact. energy: -1.765 local terms energy: -229.044606 where: bonds (distance) C4'-P energy: -44.719 bonds (distance) P-C4' energy: -52.267 flat angles C4'-P-C4' energy: -43.294 flat angles P-C4'-P energy: -35.433 tors. eta vs tors. theta energy: -53.331 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: 8 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -784.593725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.593725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.993725 (E_RNA) where: Base-Base interactions energy: -456.942 where: short stacking energy: -205.089 Base-Backbone interact. energy: -0.193 local terms energy: -206.858207 where: bonds (distance) C4'-P energy: -40.091 bonds (distance) P-C4' energy: -42.391 flat angles C4'-P-C4' energy: -47.383 flat angles P-C4'-P energy: -29.539 tors. eta vs tors. theta energy: -47.453 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: 2 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -751.541940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.541940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.141940 (E_RNA) where: Base-Base interactions energy: -438.109 where: short stacking energy: -185.789 Base-Backbone interact. energy: -0.853 local terms energy: -190.180265 where: bonds (distance) C4'-P energy: -40.447 bonds (distance) P-C4' energy: -49.818 flat angles C4'-P-C4' energy: -38.446 flat angles P-C4'-P energy: -22.384 tors. eta vs tors. theta energy: -39.085 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: 9, replica: 3 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -680.308628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.308628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.508628 (E_RNA) where: Base-Base interactions energy: -366.857 where: short stacking energy: -141.262 Base-Backbone interact. energy: -1.328 local terms energy: -193.323331 where: bonds (distance) C4'-P energy: -46.940 bonds (distance) P-C4' energy: -40.165 flat angles C4'-P-C4' energy: -45.912 flat angles P-C4'-P energy: -28.293 tors. eta vs tors. theta energy: -32.012 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: 10, replica: 5 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -553.713560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.713560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.313560 (E_RNA) where: Base-Base interactions energy: -272.806 where: short stacking energy: -127.767 Base-Backbone interact. energy: -0.540 local terms energy: -193.968009 where: bonds (distance) C4'-P energy: -31.069 bonds (distance) P-C4' energy: -49.712 flat angles C4'-P-C4' energy: -49.876 flat angles P-C4'-P energy: -35.718 tors. eta vs tors. theta energy: -27.594 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: 10 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -1047.621020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.621020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.621020 (E_RNA) where: Base-Base interactions energy: -656.544 where: short stacking energy: -270.964 Base-Backbone interact. energy: -1.129 local terms energy: -281.948031 where: bonds (distance) C4'-P energy: -58.338 bonds (distance) P-C4' energy: -57.215 flat angles C4'-P-C4' energy: -56.123 flat angles P-C4'-P energy: -37.406 tors. eta vs tors. theta energy: -72.867 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: 2, replica: 7 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -983.330409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.330409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.930409 (E_RNA) where: Base-Base interactions energy: -575.480 where: short stacking energy: -228.141 Base-Backbone interact. energy: -1.896 local terms energy: -283.553624 where: bonds (distance) C4'-P energy: -52.183 bonds (distance) P-C4' energy: -56.521 flat angles C4'-P-C4' energy: -63.002 flat angles P-C4'-P energy: -42.156 tors. eta vs tors. theta energy: -69.691 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: 3, replica: 1 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -921.828306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.828306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.828306 (E_RNA) where: Base-Base interactions energy: -606.749 where: short stacking energy: -244.283 Base-Backbone interact. energy: -2.354 local terms energy: -258.724871 where: bonds (distance) C4'-P energy: -42.995 bonds (distance) P-C4' energy: -55.918 flat angles C4'-P-C4' energy: -54.580 flat angles P-C4'-P energy: -36.053 tors. eta vs tors. theta energy: -69.178 Dist. restrs. and SS energy: -54.000 (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: 58 Temperature: 1.050000 Total energy: -876.048737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.048737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.848737 (E_RNA) where: Base-Base interactions energy: -571.984 where: short stacking energy: -239.785 Base-Backbone interact. energy: -2.507 local terms energy: -240.358624 where: bonds (distance) C4'-P energy: -49.971 bonds (distance) P-C4' energy: -57.247 flat angles C4'-P-C4' energy: -44.559 flat angles P-C4'-P energy: -28.821 tors. eta vs tors. theta energy: -59.761 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: 6 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -841.143089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.143089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.543089 (E_RNA) where: Base-Base interactions energy: -498.613 where: short stacking energy: -208.816 Base-Backbone interact. energy: -1.276 local terms energy: -247.654516 where: bonds (distance) C4'-P energy: -53.001 bonds (distance) P-C4' energy: -50.493 flat angles C4'-P-C4' energy: -55.355 flat angles P-C4'-P energy: -32.235 tors. eta vs tors. theta energy: -56.571 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: 6, replica: 9 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -814.035000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.035000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.235000 (E_RNA) where: Base-Base interactions energy: -454.658 where: short stacking energy: -175.886 Base-Backbone interact. energy: 0.053 local terms energy: -240.630238 where: bonds (distance) C4'-P energy: -49.698 bonds (distance) P-C4' energy: -52.069 flat angles C4'-P-C4' energy: -59.251 flat angles P-C4'-P energy: -31.909 tors. eta vs tors. theta energy: -47.703 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: 8 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -773.614279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.614279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.814279 (E_RNA) where: Base-Base interactions energy: -448.470 where: short stacking energy: -164.989 Base-Backbone interact. energy: -1.996 local terms energy: -204.348670 where: bonds (distance) C4'-P energy: -40.008 bonds (distance) P-C4' energy: -48.481 flat angles C4'-P-C4' energy: -53.292 flat angles P-C4'-P energy: -25.668 tors. eta vs tors. theta energy: -36.900 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: 2 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -716.238710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.238710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.638710 (E_RNA) where: Base-Base interactions energy: -376.802 where: short stacking energy: -162.094 Base-Backbone interact. energy: -1.553 local terms energy: -217.283474 where: bonds (distance) C4'-P energy: -47.549 bonds (distance) P-C4' energy: -52.123 flat angles C4'-P-C4' energy: -49.350 flat angles P-C4'-P energy: -34.755 tors. eta vs tors. theta energy: -33.506 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: 9, replica: 3 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -674.494920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.494920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.094920 (E_RNA) where: Base-Base interactions energy: -357.352 where: short stacking energy: -136.347 Base-Backbone interact. energy: -0.477 local terms energy: -194.266544 where: bonds (distance) C4'-P energy: -54.841 bonds (distance) P-C4' energy: -39.888 flat angles C4'-P-C4' energy: -40.009 flat angles P-C4'-P energy: -36.506 tors. eta vs tors. theta energy: -23.023 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: 10, replica: 5 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -565.951455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.951455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.551455 (E_RNA) where: Base-Base interactions energy: -309.539 where: short stacking energy: -137.660 Base-Backbone interact. energy: 0.984 local terms energy: -170.996572 where: bonds (distance) C4'-P energy: -47.753 bonds (distance) P-C4' energy: -34.056 flat angles C4'-P-C4' energy: -48.986 flat angles P-C4'-P energy: -20.643 tors. eta vs tors. theta energy: -19.559 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: 10 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -1037.766827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.766827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.166827 (E_RNA) where: Base-Base interactions energy: -661.584 where: short stacking energy: -262.526 Base-Backbone interact. energy: -2.107 local terms energy: -271.476535 where: bonds (distance) C4'-P energy: -53.132 bonds (distance) P-C4' energy: -50.337 flat angles C4'-P-C4' energy: -61.344 flat angles P-C4'-P energy: -36.513 tors. eta vs tors. theta energy: -70.149 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: 2, replica: 7 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -981.309773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.309773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.709773 (E_RNA) where: Base-Base interactions energy: -588.150 where: short stacking energy: -237.879 Base-Backbone interact. energy: -1.581 local terms energy: -270.978294 where: bonds (distance) C4'-P energy: -49.101 bonds (distance) P-C4' energy: -54.574 flat angles C4'-P-C4' energy: -62.688 flat angles P-C4'-P energy: -39.445 tors. eta vs tors. theta energy: -65.170 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: 3, replica: 1 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -936.565054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.565054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.965054 (E_RNA) where: Base-Base interactions energy: -596.448 where: short stacking energy: -259.201 Base-Backbone interact. energy: -1.102 local terms energy: -281.415076 where: bonds (distance) C4'-P energy: -55.540 bonds (distance) P-C4' energy: -53.048 flat angles C4'-P-C4' energy: -56.426 flat angles P-C4'-P energy: -41.090 tors. eta vs tors. theta energy: -75.311 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: 4, replica: 4 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -908.525789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.525789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.525789 (E_RNA) where: Base-Base interactions energy: -588.412 where: short stacking energy: -246.498 Base-Backbone interact. energy: 1.122 local terms energy: -258.235574 where: bonds (distance) C4'-P energy: -45.757 bonds (distance) P-C4' energy: -53.144 flat angles C4'-P-C4' energy: -53.264 flat angles P-C4'-P energy: -32.229 tors. eta vs tors. theta energy: -73.841 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: 5, replica: 6 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -833.521301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.521301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.921301 (E_RNA) where: Base-Base interactions energy: -520.008 where: short stacking energy: -217.583 Base-Backbone interact. energy: 5.711 local terms energy: -225.624596 where: bonds (distance) C4'-P energy: -39.257 bonds (distance) P-C4' energy: -52.233 flat angles C4'-P-C4' energy: -53.109 flat angles P-C4'-P energy: -35.052 tors. eta vs tors. theta energy: -45.973 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: 6, replica: 9 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -820.622593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.622593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.222593 (E_RNA) where: Base-Base interactions energy: -445.582 where: short stacking energy: -206.089 Base-Backbone interact. energy: -1.157 local terms energy: -251.482989 where: bonds (distance) C4'-P energy: -46.971 bonds (distance) P-C4' energy: -52.920 flat angles C4'-P-C4' energy: -58.055 flat angles P-C4'-P energy: -33.825 tors. eta vs tors. theta energy: -59.712 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: 7, replica: 8 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -815.909464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.909464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.109464 (E_RNA) where: Base-Base interactions energy: -474.469 where: short stacking energy: -202.607 Base-Backbone interact. energy: 0.693 local terms energy: -223.334107 where: bonds (distance) C4'-P energy: -49.800 bonds (distance) P-C4' energy: -50.962 flat angles C4'-P-C4' energy: -42.613 flat angles P-C4'-P energy: -34.083 tors. eta vs tors. theta energy: -45.877 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: 2 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -707.930677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.930677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.130677 (E_RNA) where: Base-Base interactions energy: -396.452 where: short stacking energy: -172.733 Base-Backbone interact. energy: 1.228 local terms energy: -193.906791 where: bonds (distance) C4'-P energy: -36.079 bonds (distance) P-C4' energy: -49.889 flat angles C4'-P-C4' energy: -53.249 flat angles P-C4'-P energy: -23.421 tors. eta vs tors. theta energy: -31.269 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: 9, replica: 3 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -692.428652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.428652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.028652 (E_RNA) where: Base-Base interactions energy: -380.544 where: short stacking energy: -151.883 Base-Backbone interact. energy: -0.878 local terms energy: -188.607128 where: bonds (distance) C4'-P energy: -42.517 bonds (distance) P-C4' energy: -47.441 flat angles C4'-P-C4' energy: -43.641 flat angles P-C4'-P energy: -25.071 tors. eta vs tors. theta energy: -29.937 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: 10, replica: 5 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -562.018332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.018332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.418332 (E_RNA) where: Base-Base interactions energy: -304.805 where: short stacking energy: -125.966 Base-Backbone interact. energy: 2.903 local terms energy: -175.516092 where: bonds (distance) C4'-P energy: -49.363 bonds (distance) P-C4' energy: -49.045 flat angles C4'-P-C4' energy: -46.136 flat angles P-C4'-P energy: -11.937 tors. eta vs tors. theta energy: -19.035 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: 1, replica: 10 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -1027.287482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.287482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.087482 (E_RNA) where: Base-Base interactions energy: -647.509 where: short stacking energy: -268.994 Base-Backbone interact. energy: -3.248 local terms energy: -270.330581 where: bonds (distance) C4'-P energy: -53.636 bonds (distance) P-C4' energy: -54.143 flat angles C4'-P-C4' energy: -57.074 flat angles P-C4'-P energy: -33.939 tors. eta vs tors. theta energy: -71.538 Dist. restrs. and SS energy: -106.200 (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: 60 Temperature: 0.950000 Total energy: -986.797798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.797798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.397798 (E_RNA) where: Base-Base interactions energy: -586.262 where: short stacking energy: -234.619 Base-Backbone interact. energy: -1.996 local terms energy: -276.139510 where: bonds (distance) C4'-P energy: -51.864 bonds (distance) P-C4' energy: -51.670 flat angles C4'-P-C4' energy: -59.760 flat angles P-C4'-P energy: -40.394 tors. eta vs tors. theta energy: -72.451 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: 3, replica: 1 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -943.667344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.667344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.067344 (E_RNA) where: Base-Base interactions energy: -598.059 where: short stacking energy: -276.578 Base-Backbone interact. energy: -0.637 local terms energy: -287.371012 where: bonds (distance) C4'-P energy: -54.434 bonds (distance) P-C4' energy: -56.379 flat angles C4'-P-C4' energy: -55.415 flat angles P-C4'-P energy: -43.073 tors. eta vs tors. theta energy: -78.070 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: 4, replica: 4 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -920.165636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.165636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.165636 (E_RNA) where: Base-Base interactions energy: -601.600 where: short stacking energy: -237.613 Base-Backbone interact. energy: 1.684 local terms energy: -257.250009 where: bonds (distance) C4'-P energy: -55.569 bonds (distance) P-C4' energy: -48.174 flat angles C4'-P-C4' energy: -55.707 flat angles P-C4'-P energy: -34.364 tors. eta vs tors. theta energy: -63.437 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: 5, replica: 6 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -849.536726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.536726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.736726 (E_RNA) where: Base-Base interactions energy: -525.701 where: short stacking energy: -199.811 Base-Backbone interact. energy: -1.692 local terms energy: -230.343524 where: bonds (distance) C4'-P energy: -45.002 bonds (distance) P-C4' energy: -52.535 flat angles C4'-P-C4' energy: -50.962 flat angles P-C4'-P energy: -28.492 tors. eta vs tors. theta energy: -53.353 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: 6, replica: 9 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -820.842696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.842696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.442696 (E_RNA) where: Base-Base interactions energy: -472.417 where: short stacking energy: -206.957 Base-Backbone interact. energy: 1.896 local terms energy: -227.921326 where: bonds (distance) C4'-P energy: -55.983 bonds (distance) P-C4' energy: -46.734 flat angles C4'-P-C4' energy: -40.577 flat angles P-C4'-P energy: -22.586 tors. eta vs tors. theta energy: -62.042 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: 7, replica: 8 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -801.747242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.747242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.547242 (E_RNA) where: Base-Base interactions energy: -465.643 where: short stacking energy: -191.453 Base-Backbone interact. energy: -1.210 local terms energy: -219.694842 where: bonds (distance) C4'-P energy: -47.199 bonds (distance) P-C4' energy: -45.002 flat angles C4'-P-C4' energy: -54.536 flat angles P-C4'-P energy: -26.557 tors. eta vs tors. theta energy: -46.401 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: 8, replica: 2 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -713.342268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.342268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.542268 (E_RNA) where: Base-Base interactions energy: -385.898 where: short stacking energy: -162.297 Base-Backbone interact. energy: 4.728 local terms energy: -213.372436 where: bonds (distance) C4'-P energy: -42.863 bonds (distance) P-C4' energy: -53.782 flat angles C4'-P-C4' energy: -55.098 flat angles P-C4'-P energy: -29.508 tors. eta vs tors. theta energy: -32.122 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: 9, replica: 5 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -561.016387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.016387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.216387 (E_RNA) where: Base-Base interactions energy: -291.789 where: short stacking energy: -133.904 Base-Backbone interact. energy: 1.533 local terms energy: -187.961096 where: bonds (distance) C4'-P energy: -54.101 bonds (distance) P-C4' energy: -51.680 flat angles C4'-P-C4' energy: -39.897 flat angles P-C4'-P energy: -23.524 tors. eta vs tors. theta energy: -18.760 Dist. restrs. and SS energy: -82.800 (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: 60 Temperature: 1.350000 Total energy: -665.640212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.640212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.040212 (E_RNA) where: Base-Base interactions energy: -365.055 where: short stacking energy: -137.298 Base-Backbone interact. energy: -0.868 local terms energy: -179.117776 where: bonds (distance) C4'-P energy: -41.889 bonds (distance) P-C4' energy: -44.045 flat angles C4'-P-C4' energy: -35.911 flat angles P-C4'-P energy: -34.723 tors. eta vs tors. theta energy: -22.549 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: 1, replica: 10 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -1037.950773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.950773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.950773 (E_RNA) where: Base-Base interactions energy: -647.583 where: short stacking energy: -262.715 Base-Backbone interact. energy: -0.508 local terms energy: -281.860273 where: bonds (distance) C4'-P energy: -51.969 bonds (distance) P-C4' energy: -60.927 flat angles C4'-P-C4' energy: -58.492 flat angles P-C4'-P energy: -34.642 tors. eta vs tors. theta energy: -75.830 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: 2, replica: 7 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -973.343941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.343941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.743941 (E_RNA) where: Base-Base interactions energy: -574.023 where: short stacking energy: -251.060 Base-Backbone interact. energy: -1.436 local terms energy: -277.284934 where: bonds (distance) C4'-P energy: -52.218 bonds (distance) P-C4' energy: -56.428 flat angles C4'-P-C4' energy: -53.885 flat angles P-C4'-P energy: -43.573 tors. eta vs tors. theta energy: -71.182 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: 3, replica: 1 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -958.143828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.143828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.543828 (E_RNA) where: Base-Base interactions energy: -625.322 where: short stacking energy: -269.649 Base-Backbone interact. energy: -0.704 local terms energy: -274.516920 where: bonds (distance) C4'-P energy: -45.168 bonds (distance) P-C4' energy: -46.562 flat angles C4'-P-C4' energy: -61.184 flat angles P-C4'-P energy: -34.670 tors. eta vs tors. theta energy: -86.932 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: 4, replica: 4 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -912.016285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.016285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.616285 (E_RNA) where: Base-Base interactions energy: -580.634 where: short stacking energy: -233.196 Base-Backbone interact. energy: -1.402 local terms energy: -270.580188 where: bonds (distance) C4'-P energy: -57.529 bonds (distance) P-C4' energy: -53.335 flat angles C4'-P-C4' energy: -60.875 flat angles P-C4'-P energy: -27.538 tors. eta vs tors. theta energy: -71.302 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: 5, replica: 6 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -866.362875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.362875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.762875 (E_RNA) where: Base-Base interactions energy: -533.315 where: short stacking energy: -213.704 Base-Backbone interact. energy: 9.053 local terms energy: -248.500249 where: bonds (distance) C4'-P energy: -51.392 bonds (distance) P-C4' energy: -52.474 flat angles C4'-P-C4' energy: -57.833 flat angles P-C4'-P energy: -35.452 tors. eta vs tors. theta energy: -51.350 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: 6, replica: 8 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -820.318250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.318250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.718250 (E_RNA) where: Base-Base interactions energy: -468.584 where: short stacking energy: -186.850 Base-Backbone interact. energy: -0.694 local terms energy: -230.440111 where: bonds (distance) C4'-P energy: -57.474 bonds (distance) P-C4' energy: -45.546 flat angles C4'-P-C4' energy: -52.679 flat angles P-C4'-P energy: -33.080 tors. eta vs tors. theta energy: -41.662 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: 7, replica: 9 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -776.617267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.617267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.217267 (E_RNA) where: Base-Base interactions energy: -431.875 where: short stacking energy: -165.837 Base-Backbone interact. energy: 3.386 local terms energy: -225.727806 where: bonds (distance) C4'-P energy: -48.328 bonds (distance) P-C4' energy: -44.835 flat angles C4'-P-C4' energy: -51.891 flat angles P-C4'-P energy: -34.995 tors. eta vs tors. theta energy: -45.679 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: 8, replica: 2 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -715.682113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.682113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.082113 (E_RNA) where: Base-Base interactions energy: -394.634 where: short stacking energy: -158.158 Base-Backbone interact. energy: -1.010 local terms energy: -199.437628 where: bonds (distance) C4'-P energy: -40.722 bonds (distance) P-C4' energy: -47.372 flat angles C4'-P-C4' energy: -48.505 flat angles P-C4'-P energy: -31.206 tors. eta vs tors. theta energy: -31.632 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: 9, replica: 5 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -563.882947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.882947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.282947 (E_RNA) where: Base-Base interactions energy: -286.734 where: short stacking energy: -129.459 Base-Backbone interact. energy: 3.807 local terms energy: -196.355490 where: bonds (distance) C4'-P energy: -55.196 bonds (distance) P-C4' energy: -48.615 flat angles C4'-P-C4' energy: -48.252 flat angles P-C4'-P energy: -25.378 tors. eta vs tors. theta energy: -18.913 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: 3 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -692.220316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.220316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.820316 (E_RNA) where: Base-Base interactions energy: -388.344 where: short stacking energy: -146.841 Base-Backbone interact. energy: -0.041 local terms energy: -181.435750 where: bonds (distance) C4'-P energy: -41.202 bonds (distance) P-C4' energy: -31.344 flat angles C4'-P-C4' energy: -46.017 flat angles P-C4'-P energy: -30.169 tors. eta vs tors. theta energy: -32.704 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: 10 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -1035.913962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.913962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.713962 (E_RNA) where: Base-Base interactions energy: -642.648 where: short stacking energy: -263.230 Base-Backbone interact. energy: -0.704 local terms energy: -286.361324 where: bonds (distance) C4'-P energy: -53.764 bonds (distance) P-C4' energy: -55.648 flat angles C4'-P-C4' energy: -64.764 flat angles P-C4'-P energy: -36.875 tors. eta vs tors. theta energy: -75.311 Dist. restrs. and SS energy: -106.200 (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: 62 Temperature: 0.950000 Total energy: -987.779207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.779207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.379207 (E_RNA) where: Base-Base interactions energy: -585.800 where: short stacking energy: -237.915 Base-Backbone interact. energy: -0.568 local terms energy: -279.010970 where: bonds (distance) C4'-P energy: -54.531 bonds (distance) P-C4' energy: -47.105 flat angles C4'-P-C4' energy: -64.783 flat angles P-C4'-P energy: -42.080 tors. eta vs tors. theta energy: -70.511 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: 3, replica: 1 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -947.388978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.388978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.788978 (E_RNA) where: Base-Base interactions energy: -608.495 where: short stacking energy: -269.745 Base-Backbone interact. energy: 0.196 local terms energy: -281.489480 where: bonds (distance) C4'-P energy: -48.805 bonds (distance) P-C4' energy: -53.084 flat angles C4'-P-C4' energy: -58.648 flat angles P-C4'-P energy: -34.915 tors. eta vs tors. theta energy: -86.037 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: 4, replica: 4 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -905.880759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.880759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.080759 (E_RNA) where: Base-Base interactions energy: -591.234 where: short stacking energy: -233.257 Base-Backbone interact. energy: -2.412 local terms energy: -247.434738 where: bonds (distance) C4'-P energy: -44.212 bonds (distance) P-C4' energy: -48.214 flat angles C4'-P-C4' energy: -56.226 flat angles P-C4'-P energy: -29.895 tors. eta vs tors. theta energy: -68.888 Dist. restrs. and SS energy: -64.800 (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: 62 Temperature: 1.100000 Total energy: -871.691399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.691399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.091399 (E_RNA) where: Base-Base interactions energy: -531.910 where: short stacking energy: -218.528 Base-Backbone interact. energy: 0.989 local terms energy: -247.169757 where: bonds (distance) C4'-P energy: -48.045 bonds (distance) P-C4' energy: -58.756 flat angles C4'-P-C4' energy: -51.946 flat angles P-C4'-P energy: -32.429 tors. eta vs tors. theta energy: -55.994 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: 6, replica: 8 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -784.931174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.931174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.131174 (E_RNA) where: Base-Base interactions energy: -450.991 where: short stacking energy: -174.274 Base-Backbone interact. energy: -1.769 local terms energy: -213.371444 where: bonds (distance) C4'-P energy: -42.470 bonds (distance) P-C4' energy: -58.799 flat angles C4'-P-C4' energy: -56.745 flat angles P-C4'-P energy: -24.481 tors. eta vs tors. theta energy: -30.876 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: 2 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -734.821189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.821189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.221189 (E_RNA) where: Base-Base interactions energy: -417.876 where: short stacking energy: -175.673 Base-Backbone interact. energy: -0.202 local terms energy: -196.143326 where: bonds (distance) C4'-P energy: -39.264 bonds (distance) P-C4' energy: -46.433 flat angles C4'-P-C4' energy: -48.193 flat angles P-C4'-P energy: -30.713 tors. eta vs tors. theta energy: -31.540 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: 9 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -760.993325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.993325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.593325 (E_RNA) where: Base-Base interactions energy: -426.728 where: short stacking energy: -183.183 Base-Backbone interact. energy: -1.825 local terms energy: -219.039769 where: bonds (distance) C4'-P energy: -46.361 bonds (distance) P-C4' energy: -52.056 flat angles C4'-P-C4' energy: -52.573 flat angles P-C4'-P energy: -21.884 tors. eta vs tors. theta energy: -46.166 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: 9, replica: 3 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -689.777866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.777866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.377866 (E_RNA) where: Base-Base interactions energy: -381.722 where: short stacking energy: -147.486 Base-Backbone interact. energy: -0.256 local terms energy: -185.399459 where: bonds (distance) C4'-P energy: -38.799 bonds (distance) P-C4' energy: -51.112 flat angles C4'-P-C4' energy: -53.179 flat angles P-C4'-P energy: -21.428 tors. eta vs tors. theta energy: -20.881 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: 10, replica: 5 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -556.116745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.116745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.316745 (E_RNA) where: Base-Base interactions energy: -288.671 where: short stacking energy: -117.989 Base-Backbone interact. energy: -0.810 local terms energy: -183.835204 where: bonds (distance) C4'-P energy: -54.082 bonds (distance) P-C4' energy: -48.925 flat angles C4'-P-C4' energy: -29.980 flat angles P-C4'-P energy: -30.689 tors. eta vs tors. theta energy: -20.160 Dist. restrs. and SS energy: -82.800 (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: 63 Temperature: 0.900000 Total energy: -1047.088832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.088832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.888832 (E_RNA) where: Base-Base interactions energy: -644.206 where: short stacking energy: -254.469 Base-Backbone interact. energy: -1.555 local terms energy: -295.128264 where: bonds (distance) C4'-P energy: -56.302 bonds (distance) P-C4' energy: -60.357 flat angles C4'-P-C4' energy: -64.206 flat angles P-C4'-P energy: -42.735 tors. eta vs tors. theta energy: -71.528 Dist. restrs. and SS energy: -106.200 (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: 63 Temperature: 0.950000 Total energy: -963.300576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.300576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.900576 (E_RNA) where: Base-Base interactions energy: -578.604 where: short stacking energy: -234.812 Base-Backbone interact. energy: -0.915 local terms energy: -261.381928 where: bonds (distance) C4'-P energy: -52.076 bonds (distance) P-C4' energy: -52.466 flat angles C4'-P-C4' energy: -59.598 flat angles P-C4'-P energy: -41.105 tors. eta vs tors. theta energy: -56.136 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: 3, replica: 1 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -915.171389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.171389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.571389 (E_RNA) where: Base-Base interactions energy: -579.776 where: short stacking energy: -267.457 Base-Backbone interact. energy: -1.197 local terms energy: -276.598252 where: bonds (distance) C4'-P energy: -50.466 bonds (distance) P-C4' energy: -50.272 flat angles C4'-P-C4' energy: -60.443 flat angles P-C4'-P energy: -40.122 tors. eta vs tors. theta energy: -75.296 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: 4, replica: 4 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -884.613516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.613516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.813516 (E_RNA) where: Base-Base interactions energy: -562.287 where: short stacking energy: -231.447 Base-Backbone interact. energy: -0.054 local terms energy: -257.473190 where: bonds (distance) C4'-P energy: -55.842 bonds (distance) P-C4' energy: -50.456 flat angles C4'-P-C4' energy: -54.944 flat angles P-C4'-P energy: -36.708 tors. eta vs tors. theta energy: -59.523 Dist. restrs. and SS energy: -64.800 (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: 63 Temperature: 1.100000 Total energy: -884.449010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.449010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.649010 (E_RNA) where: Base-Base interactions energy: -546.139 where: short stacking energy: -203.429 Base-Backbone interact. energy: 1.802 local terms energy: -248.312546 where: bonds (distance) C4'-P energy: -58.774 bonds (distance) P-C4' energy: -50.594 flat angles C4'-P-C4' energy: -57.401 flat angles P-C4'-P energy: -33.501 tors. eta vs tors. theta energy: -48.043 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: 6, replica: 8 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -803.626436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.626436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.426436 (E_RNA) where: Base-Base interactions energy: -461.682 where: short stacking energy: -204.612 Base-Backbone interact. energy: -0.491 local terms energy: -226.253598 where: bonds (distance) C4'-P energy: -45.202 bonds (distance) P-C4' energy: -49.779 flat angles C4'-P-C4' energy: -44.009 flat angles P-C4'-P energy: -35.225 tors. eta vs tors. theta energy: -52.038 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: 2 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -742.537341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.537341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.137341 (E_RNA) where: Base-Base interactions energy: -418.559 where: short stacking energy: -163.470 Base-Backbone interact. energy: -1.626 local terms energy: -199.951611 where: bonds (distance) C4'-P energy: -42.141 bonds (distance) P-C4' energy: -43.241 flat angles C4'-P-C4' energy: -48.891 flat angles P-C4'-P energy: -32.769 tors. eta vs tors. theta energy: -32.909 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: 8, replica: 9 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -754.791710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.791710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.791710 (E_RNA) where: Base-Base interactions energy: -407.351 where: short stacking energy: -171.597 Base-Backbone interact. energy: -1.357 local terms energy: -229.084235 where: bonds (distance) C4'-P energy: -39.615 bonds (distance) P-C4' energy: -49.929 flat angles C4'-P-C4' energy: -55.431 flat angles P-C4'-P energy: -38.752 tors. eta vs tors. theta energy: -45.357 Dist. restrs. and SS energy: -117.000 (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: 63 Temperature: 1.300000 Total energy: -683.112487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.112487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.112487 (E_RNA) where: Base-Base interactions energy: -378.332 where: short stacking energy: -162.415 Base-Backbone interact. energy: -0.922 local terms energy: -186.859363 where: bonds (distance) C4'-P energy: -38.094 bonds (distance) P-C4' energy: -41.255 flat angles C4'-P-C4' energy: -48.275 flat angles P-C4'-P energy: -32.741 tors. eta vs tors. theta energy: -26.494 Dist. restrs. and SS energy: -117.000 (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: 63 Temperature: 1.350000 Total energy: -554.824890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.824890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.424890 (E_RNA) where: Base-Base interactions energy: -297.973 where: short stacking energy: -138.336 Base-Backbone interact. energy: 3.647 local terms energy: -174.098455 where: bonds (distance) C4'-P energy: -43.752 bonds (distance) P-C4' energy: -40.149 flat angles C4'-P-C4' energy: -44.221 flat angles P-C4'-P energy: -20.295 tors. eta vs tors. theta energy: -25.682 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: 10 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -1027.193545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.193545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.193545 (E_RNA) where: Base-Base interactions energy: -654.625 where: short stacking energy: -261.895 Base-Backbone interact. energy: -0.780 local terms energy: -263.788541 where: bonds (distance) C4'-P energy: -40.511 bonds (distance) P-C4' energy: -58.458 flat angles C4'-P-C4' energy: -56.500 flat angles P-C4'-P energy: -37.301 tors. eta vs tors. theta energy: -71.019 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: 2, replica: 7 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -950.144543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.144543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.744543 (E_RNA) where: Base-Base interactions energy: -561.738 where: short stacking energy: -229.154 Base-Backbone interact. energy: -0.017 local terms energy: -265.989161 where: bonds (distance) C4'-P energy: -51.181 bonds (distance) P-C4' energy: -51.499 flat angles C4'-P-C4' energy: -54.929 flat angles P-C4'-P energy: -44.355 tors. eta vs tors. theta energy: -64.025 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: 3, replica: 1 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -917.018033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.018033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.818033 (E_RNA) where: Base-Base interactions energy: -588.651 where: short stacking energy: -250.754 Base-Backbone interact. energy: -0.578 local terms energy: -266.589162 where: bonds (distance) C4'-P energy: -45.207 bonds (distance) P-C4' energy: -42.141 flat angles C4'-P-C4' energy: -58.098 flat angles P-C4'-P energy: -42.782 tors. eta vs tors. theta energy: -78.361 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: 4, replica: 4 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -914.894179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.894179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.894179 (E_RNA) where: Base-Base interactions energy: -593.816 where: short stacking energy: -263.674 Base-Backbone interact. energy: -0.977 local terms energy: -257.101690 where: bonds (distance) C4'-P energy: -48.672 bonds (distance) P-C4' energy: -42.553 flat angles C4'-P-C4' energy: -54.971 flat angles P-C4'-P energy: -37.121 tors. eta vs tors. theta energy: -73.785 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: 5, replica: 6 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -891.041993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.041993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.441993 (E_RNA) where: Base-Base interactions energy: -537.967 where: short stacking energy: -223.947 Base-Backbone interact. energy: -1.211 local terms energy: -258.264573 where: bonds (distance) C4'-P energy: -46.587 bonds (distance) P-C4' energy: -55.587 flat angles C4'-P-C4' energy: -58.192 flat angles P-C4'-P energy: -39.520 tors. eta vs tors. theta energy: -58.378 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: 6, replica: 8 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -796.078216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.078216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.278216 (E_RNA) where: Base-Base interactions energy: -461.336 where: short stacking energy: -181.695 Base-Backbone interact. energy: 0.073 local terms energy: -216.014966 where: bonds (distance) C4'-P energy: -51.463 bonds (distance) P-C4' energy: -45.734 flat angles C4'-P-C4' energy: -40.756 flat angles P-C4'-P energy: -30.340 tors. eta vs tors. theta energy: -47.722 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: 9 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -760.764093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.764093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.964093 (E_RNA) where: Base-Base interactions energy: -410.166 where: short stacking energy: -176.160 Base-Backbone interact. energy: 0.051 local terms energy: -231.848689 where: bonds (distance) C4'-P energy: -45.832 bonds (distance) P-C4' energy: -54.374 flat angles C4'-P-C4' energy: -53.261 flat angles P-C4'-P energy: -27.154 tors. eta vs tors. theta energy: -51.227 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: 2 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -755.109616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.109616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.109616 (E_RNA) where: Base-Base interactions energy: -425.988 where: short stacking energy: -174.090 Base-Backbone interact. energy: -0.931 local terms energy: -220.191061 where: bonds (distance) C4'-P energy: -42.680 bonds (distance) P-C4' energy: -46.560 flat angles C4'-P-C4' energy: -51.542 flat angles P-C4'-P energy: -35.702 tors. eta vs tors. theta energy: -43.706 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: 9, replica: 3 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -702.946088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.946088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.346088 (E_RNA) where: Base-Base interactions energy: -401.010 where: short stacking energy: -155.404 Base-Backbone interact. energy: 1.925 local terms energy: -183.261396 where: bonds (distance) C4'-P energy: -43.247 bonds (distance) P-C4' energy: -30.798 flat angles C4'-P-C4' energy: -44.874 flat angles P-C4'-P energy: -30.728 tors. eta vs tors. theta energy: -33.614 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: 10, replica: 5 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -536.474110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.474110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.674110 (E_RNA) where: Base-Base interactions energy: -279.747 where: short stacking energy: -118.036 Base-Backbone interact. energy: -1.217 local terms energy: -172.709895 where: bonds (distance) C4'-P energy: -40.256 bonds (distance) P-C4' energy: -47.605 flat angles C4'-P-C4' energy: -47.207 flat angles P-C4'-P energy: -23.223 tors. eta vs tors. theta energy: -14.419 Dist. restrs. and SS energy: -82.800 (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: 65 Temperature: 0.900000 Total energy: -1007.695190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.695190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.695190 (E_RNA) where: Base-Base interactions energy: -628.578 where: short stacking energy: -238.378 Base-Backbone interact. energy: -0.504 local terms energy: -270.613780 where: bonds (distance) C4'-P energy: -60.074 bonds (distance) P-C4' energy: -48.888 flat angles C4'-P-C4' energy: -55.819 flat angles P-C4'-P energy: -39.638 tors. eta vs tors. theta energy: -66.194 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: 2, replica: 7 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -995.770670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.770670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.170670 (E_RNA) where: Base-Base interactions energy: -586.691 where: short stacking energy: -259.912 Base-Backbone interact. energy: 1.684 local terms energy: -290.162837 where: bonds (distance) C4'-P energy: -58.405 bonds (distance) P-C4' energy: -53.428 flat angles C4'-P-C4' energy: -58.355 flat angles P-C4'-P energy: -46.655 tors. eta vs tors. theta energy: -73.320 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: 3, replica: 1 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -917.920134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.920134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.320134 (E_RNA) where: Base-Base interactions energy: -587.751 where: short stacking energy: -265.831 Base-Backbone interact. energy: -0.389 local terms energy: -272.180442 where: bonds (distance) C4'-P energy: -48.408 bonds (distance) P-C4' energy: -60.953 flat angles C4'-P-C4' energy: -55.973 flat angles P-C4'-P energy: -27.347 tors. eta vs tors. theta energy: -79.501 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: 4, replica: 4 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -923.613476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.613476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.813476 (E_RNA) where: Base-Base interactions energy: -603.990 where: short stacking energy: -257.535 Base-Backbone interact. energy: -0.871 local terms energy: -253.952802 where: bonds (distance) C4'-P energy: -41.480 bonds (distance) P-C4' energy: -45.670 flat angles C4'-P-C4' energy: -57.033 flat angles P-C4'-P energy: -34.722 tors. eta vs tors. theta energy: -75.049 Dist. restrs. and SS energy: -64.800 (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: 65 Temperature: 1.100000 Total energy: -875.028869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.028869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.428869 (E_RNA) where: Base-Base interactions energy: -538.578 where: short stacking energy: -206.008 Base-Backbone interact. energy: -1.036 local terms energy: -241.814314 where: bonds (distance) C4'-P energy: -48.910 bonds (distance) P-C4' energy: -50.806 flat angles C4'-P-C4' energy: -52.581 flat angles P-C4'-P energy: -41.989 tors. eta vs tors. theta energy: -47.528 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: 6, replica: 9 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -805.446093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.446093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.446093 (E_RNA) where: Base-Base interactions energy: -450.109 where: short stacking energy: -200.214 Base-Backbone interact. energy: -0.405 local terms energy: -237.932746 where: bonds (distance) C4'-P energy: -54.844 bonds (distance) P-C4' energy: -58.892 flat angles C4'-P-C4' energy: -43.870 flat angles P-C4'-P energy: -28.223 tors. eta vs tors. theta energy: -52.104 Dist. restrs. and SS energy: -117.000 (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: 65 Temperature: 1.200000 Total energy: -814.910897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.910897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.310897 (E_RNA) where: Base-Base interactions energy: -487.052 where: short stacking energy: -196.868 Base-Backbone interact. energy: -1.235 local terms energy: -206.024393 where: bonds (distance) C4'-P energy: -42.352 bonds (distance) P-C4' energy: -39.510 flat angles C4'-P-C4' energy: -49.693 flat angles P-C4'-P energy: -29.300 tors. eta vs tors. theta energy: -45.168 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: 3 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -707.014030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.014030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.414030 (E_RNA) where: Base-Base interactions energy: -388.231 where: short stacking energy: -159.899 Base-Backbone interact. energy: 2.211 local terms energy: -200.393628 where: bonds (distance) C4'-P energy: -39.175 bonds (distance) P-C4' energy: -49.269 flat angles C4'-P-C4' energy: -41.144 flat angles P-C4'-P energy: -38.230 tors. eta vs tors. theta energy: -32.576 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: 9, replica: 2 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -767.508051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.508051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.108051 (E_RNA) where: Base-Base interactions energy: -440.351 where: short stacking energy: -174.431 Base-Backbone interact. energy: -4.657 local terms energy: -200.099795 where: bonds (distance) C4'-P energy: -36.782 bonds (distance) P-C4' energy: -37.455 flat angles C4'-P-C4' energy: -47.269 flat angles P-C4'-P energy: -36.471 tors. eta vs tors. theta energy: -42.122 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: 10, replica: 5 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -532.255197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.255197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.055197 (E_RNA) where: Base-Base interactions energy: -273.312 where: short stacking energy: -128.007 Base-Backbone interact. energy: -0.600 local terms energy: -179.142708 where: bonds (distance) C4'-P energy: -43.400 bonds (distance) P-C4' energy: -50.607 flat angles C4'-P-C4' energy: -43.391 flat angles P-C4'-P energy: -23.478 tors. eta vs tors. theta energy: -18.267 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: 1, replica: 10 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -1015.086625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.086625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.886625 (E_RNA) where: Base-Base interactions energy: -646.007 where: short stacking energy: -232.978 Base-Backbone interact. energy: -1.343 local terms energy: -261.536478 where: bonds (distance) C4'-P energy: -45.527 bonds (distance) P-C4' energy: -54.622 flat angles C4'-P-C4' energy: -57.648 flat angles P-C4'-P energy: -34.052 tors. eta vs tors. theta energy: -69.688 Dist. restrs. and SS energy: -106.200 (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: 66 Temperature: 0.950000 Total energy: -997.713366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.713366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.113366 (E_RNA) where: Base-Base interactions energy: -614.394 where: short stacking energy: -246.240 Base-Backbone interact. energy: 1.140 local terms energy: -263.859352 where: bonds (distance) C4'-P energy: -39.893 bonds (distance) P-C4' energy: -51.140 flat angles C4'-P-C4' energy: -64.063 flat angles P-C4'-P energy: -42.550 tors. eta vs tors. theta energy: -66.213 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: 3, replica: 4 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -926.634395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.634395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.634395 (E_RNA) where: Base-Base interactions energy: -593.855 where: short stacking energy: -255.269 Base-Backbone interact. energy: -1.916 local terms energy: -267.863438 where: bonds (distance) C4'-P energy: -48.612 bonds (distance) P-C4' energy: -55.568 flat angles C4'-P-C4' energy: -54.522 flat angles P-C4'-P energy: -41.827 tors. eta vs tors. theta energy: -67.334 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: 4, replica: 1 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -889.171762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.171762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.371762 (E_RNA) where: Base-Base interactions energy: -575.713 where: short stacking energy: -264.227 Base-Backbone interact. energy: -0.644 local terms energy: -257.014819 where: bonds (distance) C4'-P energy: -47.156 bonds (distance) P-C4' energy: -34.322 flat angles C4'-P-C4' energy: -57.191 flat angles P-C4'-P energy: -41.797 tors. eta vs tors. theta energy: -76.549 Dist. restrs. and SS energy: -55.800 (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: 66 Temperature: 1.100000 Total energy: -863.365129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.365129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.765129 (E_RNA) where: Base-Base interactions energy: -545.402 where: short stacking energy: -225.021 Base-Backbone interact. energy: 1.189 local terms energy: -225.552640 where: bonds (distance) C4'-P energy: -43.060 bonds (distance) P-C4' energy: -50.642 flat angles C4'-P-C4' energy: -59.530 flat angles P-C4'-P energy: -23.445 tors. eta vs tors. theta energy: -48.876 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: 6, replica: 9 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -819.239921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.239921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.439921 (E_RNA) where: Base-Base interactions energy: -451.259 where: short stacking energy: -170.942 Base-Backbone interact. energy: -0.777 local terms energy: -248.404118 where: bonds (distance) C4'-P energy: -49.337 bonds (distance) P-C4' energy: -63.194 flat angles C4'-P-C4' energy: -51.874 flat angles P-C4'-P energy: -33.770 tors. eta vs tors. theta energy: -50.229 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: 8 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -816.872536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.872536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.272536 (E_RNA) where: Base-Base interactions energy: -477.536 where: short stacking energy: -191.670 Base-Backbone interact. energy: 0.975 local terms energy: -219.712365 where: bonds (distance) C4'-P energy: -46.149 bonds (distance) P-C4' energy: -55.655 flat angles C4'-P-C4' energy: -45.672 flat angles P-C4'-P energy: -25.514 tors. eta vs tors. theta energy: -46.722 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: 3 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -709.019309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.019309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.619309 (E_RNA) where: Base-Base interactions energy: -391.155 where: short stacking energy: -165.913 Base-Backbone interact. energy: -0.810 local terms energy: -203.654446 where: bonds (distance) C4'-P energy: -40.534 bonds (distance) P-C4' energy: -45.607 flat angles C4'-P-C4' energy: -51.987 flat angles P-C4'-P energy: -30.786 tors. eta vs tors. theta energy: -34.739 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: 9, replica: 2 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -700.481076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.481076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.881076 (E_RNA) where: Base-Base interactions energy: -404.549 where: short stacking energy: -156.071 Base-Backbone interact. energy: -2.790 local terms energy: -172.541966 where: bonds (distance) C4'-P energy: -39.519 bonds (distance) P-C4' energy: -36.995 flat angles C4'-P-C4' energy: -39.849 flat angles P-C4'-P energy: -24.083 tors. eta vs tors. theta energy: -32.096 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: 10, replica: 5 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -525.655323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.655323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.055323 (E_RNA) where: Base-Base interactions energy: -267.978 where: short stacking energy: -111.283 Base-Backbone interact. energy: -0.468 local terms energy: -181.609698 where: bonds (distance) C4'-P energy: -45.428 bonds (distance) P-C4' energy: -52.715 flat angles C4'-P-C4' energy: -34.964 flat angles P-C4'-P energy: -28.468 tors. eta vs tors. theta energy: -20.035 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: 1, replica: 10 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -1033.954805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.954805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.754805 (E_RNA) where: Base-Base interactions energy: -653.215 where: short stacking energy: -259.980 Base-Backbone interact. energy: -0.621 local terms energy: -273.918408 where: bonds (distance) C4'-P energy: -54.249 bonds (distance) P-C4' energy: -52.768 flat angles C4'-P-C4' energy: -56.879 flat angles P-C4'-P energy: -39.063 tors. eta vs tors. theta energy: -70.959 Dist. restrs. and SS energy: -106.200 (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: 67 Temperature: 0.950000 Total energy: -991.864211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.864211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.464211 (E_RNA) where: Base-Base interactions energy: -580.373 where: short stacking energy: -246.146 Base-Backbone interact. energy: -0.176 local terms energy: -288.915122 where: bonds (distance) C4'-P energy: -59.509 bonds (distance) P-C4' energy: -57.034 flat angles C4'-P-C4' energy: -63.238 flat angles P-C4'-P energy: -41.887 tors. eta vs tors. theta energy: -67.247 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: 3, replica: 4 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -927.819745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.819745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.219745 (E_RNA) where: Base-Base interactions energy: -594.412 where: short stacking energy: -242.863 Base-Backbone interact. energy: -1.430 local terms energy: -265.377863 where: bonds (distance) C4'-P energy: -44.467 bonds (distance) P-C4' energy: -56.112 flat angles C4'-P-C4' energy: -50.162 flat angles P-C4'-P energy: -42.979 tors. eta vs tors. theta energy: -71.658 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: 4, replica: 1 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -884.187533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.187533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.587533 (E_RNA) where: Base-Base interactions energy: -569.756 where: short stacking energy: -262.906 Base-Backbone interact. energy: -0.184 local terms energy: -256.646589 where: bonds (distance) C4'-P energy: -45.454 bonds (distance) P-C4' energy: -47.273 flat angles C4'-P-C4' energy: -57.323 flat angles P-C4'-P energy: -32.798 tors. eta vs tors. theta energy: -73.799 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: 5, replica: 6 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -886.177636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.177636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.377636 (E_RNA) where: Base-Base interactions energy: -559.110 where: short stacking energy: -230.133 Base-Backbone interact. energy: -0.718 local terms energy: -234.550052 where: bonds (distance) C4'-P energy: -47.958 bonds (distance) P-C4' energy: -45.401 flat angles C4'-P-C4' energy: -50.475 flat angles P-C4'-P energy: -35.733 tors. eta vs tors. theta energy: -54.984 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: 6, replica: 9 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -805.061670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.061670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.061670 (E_RNA) where: Base-Base interactions energy: -444.918 where: short stacking energy: -189.702 Base-Backbone interact. energy: 2.192 local terms energy: -245.335697 where: bonds (distance) C4'-P energy: -53.220 bonds (distance) P-C4' energy: -54.584 flat angles C4'-P-C4' energy: -55.399 flat angles P-C4'-P energy: -34.883 tors. eta vs tors. theta energy: -47.250 Dist. restrs. and SS energy: -117.000 (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: 67 Temperature: 1.200000 Total energy: -769.672784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.672784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.272784 (E_RNA) where: Base-Base interactions energy: -442.977 where: short stacking energy: -187.530 Base-Backbone interact. energy: -1.021 local terms energy: -203.275040 where: bonds (distance) C4'-P energy: -41.906 bonds (distance) P-C4' energy: -45.684 flat angles C4'-P-C4' energy: -44.189 flat angles P-C4'-P energy: -22.945 tors. eta vs tors. theta energy: -48.551 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: 8, replica: 2 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -703.232733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.232733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.832733 (E_RNA) where: Base-Base interactions energy: -398.935 where: short stacking energy: -152.693 Base-Backbone interact. energy: -0.753 local terms energy: -181.144400 where: bonds (distance) C4'-P energy: -46.665 bonds (distance) P-C4' energy: -54.549 flat angles C4'-P-C4' energy: -40.477 flat angles P-C4'-P energy: -21.135 tors. eta vs tors. theta energy: -18.317 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: 9, replica: 3 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -704.732990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.732990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.932990 (E_RNA) where: Base-Base interactions energy: -398.025 where: short stacking energy: -166.930 Base-Backbone interact. energy: 0.208 local terms energy: -188.115539 where: bonds (distance) C4'-P energy: -39.601 bonds (distance) P-C4' energy: -47.572 flat angles C4'-P-C4' energy: -42.588 flat angles P-C4'-P energy: -26.138 tors. eta vs tors. theta energy: -32.217 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: 10, replica: 5 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -526.361410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.361410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.761410 (E_RNA) where: Base-Base interactions energy: -264.104 where: short stacking energy: -118.631 Base-Backbone interact. energy: -0.663 local terms energy: -185.994212 where: bonds (distance) C4'-P energy: -40.534 bonds (distance) P-C4' energy: -52.752 flat angles C4'-P-C4' energy: -49.531 flat angles P-C4'-P energy: -27.360 tors. eta vs tors. theta energy: -15.817 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: 1, replica: 7 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -1054.999528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.999528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.599528 (E_RNA) where: Base-Base interactions energy: -644.970 where: short stacking energy: -286.624 Base-Backbone interact. energy: 3.160 local terms energy: -290.789543 where: bonds (distance) C4'-P energy: -53.823 bonds (distance) P-C4' energy: -47.516 flat angles C4'-P-C4' energy: -66.435 flat angles P-C4'-P energy: -49.202 tors. eta vs tors. theta energy: -73.813 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: 2, replica: 10 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -1025.766284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.766284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.566284 (E_RNA) where: Base-Base interactions energy: -649.974 where: short stacking energy: -249.035 Base-Backbone interact. energy: -1.832 local terms energy: -267.760336 where: bonds (distance) C4'-P energy: -51.331 bonds (distance) P-C4' energy: -52.119 flat angles C4'-P-C4' energy: -59.945 flat angles P-C4'-P energy: -39.833 tors. eta vs tors. theta energy: -64.532 Dist. restrs. and SS energy: -106.200 (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: 68 Temperature: 1.000000 Total energy: -929.022729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.022729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.222729 (E_RNA) where: Base-Base interactions energy: -595.934 where: short stacking energy: -260.630 Base-Backbone interact. energy: -0.414 local terms energy: -267.874816 where: bonds (distance) C4'-P energy: -47.917 bonds (distance) P-C4' energy: -55.652 flat angles C4'-P-C4' energy: -55.183 flat angles P-C4'-P energy: -32.897 tors. eta vs tors. theta energy: -76.226 Dist. restrs. and SS energy: -64.800 (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: 68 Temperature: 1.050000 Total energy: -880.850450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.850450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.250450 (E_RNA) where: Base-Base interactions energy: -558.707 where: short stacking energy: -252.534 Base-Backbone interact. energy: 0.135 local terms energy: -264.678802 where: bonds (distance) C4'-P energy: -51.615 bonds (distance) P-C4' energy: -58.339 flat angles C4'-P-C4' energy: -45.325 flat angles P-C4'-P energy: -32.704 tors. eta vs tors. theta energy: -76.695 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: 5, replica: 6 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -896.412590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.412590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.812590 (E_RNA) where: Base-Base interactions energy: -564.234 where: short stacking energy: -225.766 Base-Backbone interact. energy: 1.057 local terms energy: -239.635807 where: bonds (distance) C4'-P energy: -40.511 bonds (distance) P-C4' energy: -58.486 flat angles C4'-P-C4' energy: -54.747 flat angles P-C4'-P energy: -23.782 tors. eta vs tors. theta energy: -62.109 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: 6, replica: 9 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -810.960383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.960383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.160383 (E_RNA) where: Base-Base interactions energy: -453.905 where: short stacking energy: -201.576 Base-Backbone interact. energy: 1.266 local terms energy: -239.521675 where: bonds (distance) C4'-P energy: -45.980 bonds (distance) P-C4' energy: -47.199 flat angles C4'-P-C4' energy: -54.284 flat angles P-C4'-P energy: -34.699 tors. eta vs tors. theta energy: -57.360 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: 8 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -761.514674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.514674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.114674 (E_RNA) where: Base-Base interactions energy: -435.316 where: short stacking energy: -180.513 Base-Backbone interact. energy: 2.334 local terms energy: -206.131953 where: bonds (distance) C4'-P energy: -39.119 bonds (distance) P-C4' energy: -46.063 flat angles C4'-P-C4' energy: -52.551 flat angles P-C4'-P energy: -26.271 tors. eta vs tors. theta energy: -42.128 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: 8, replica: 2 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -728.354467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.354467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.554467 (E_RNA) where: Base-Base interactions energy: -404.590 where: short stacking energy: -156.805 Base-Backbone interact. energy: -0.272 local terms energy: -204.692476 where: bonds (distance) C4'-P energy: -46.771 bonds (distance) P-C4' energy: -51.936 flat angles C4'-P-C4' energy: -41.372 flat angles P-C4'-P energy: -35.230 tors. eta vs tors. theta energy: -29.384 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: 9, replica: 3 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -691.257448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.257448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.857448 (E_RNA) where: Base-Base interactions energy: -381.048 where: short stacking energy: -147.934 Base-Backbone interact. energy: -0.387 local terms energy: -187.423066 where: bonds (distance) C4'-P energy: -44.673 bonds (distance) P-C4' energy: -36.288 flat angles C4'-P-C4' energy: -46.179 flat angles P-C4'-P energy: -28.923 tors. eta vs tors. theta energy: -31.359 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: 10, replica: 5 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -619.589065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.589065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.789065 (E_RNA) where: Base-Base interactions energy: -320.287 where: short stacking energy: -143.573 Base-Backbone interact. energy: -0.314 local terms energy: -189.188101 where: bonds (distance) C4'-P energy: -59.817 bonds (distance) P-C4' energy: -35.090 flat angles C4'-P-C4' energy: -45.871 flat angles P-C4'-P energy: -20.469 tors. eta vs tors. theta energy: -27.942 Dist. restrs. and SS energy: -109.800 (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: 69 Temperature: 0.900000 Total energy: -1043.764737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.764737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.364737 (E_RNA) where: Base-Base interactions energy: -654.461 where: short stacking energy: -270.725 Base-Backbone interact. energy: 2.156 local terms energy: -269.059914 where: bonds (distance) C4'-P energy: -51.706 bonds (distance) P-C4' energy: -45.568 flat angles C4'-P-C4' energy: -61.423 flat angles P-C4'-P energy: -37.550 tors. eta vs tors. theta energy: -72.814 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: 2, replica: 10 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -983.578649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.578649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.578649 (E_RNA) where: Base-Base interactions energy: -606.177 where: short stacking energy: -235.132 Base-Backbone interact. energy: -0.103 local terms energy: -269.298914 where: bonds (distance) C4'-P energy: -53.727 bonds (distance) P-C4' energy: -56.300 flat angles C4'-P-C4' energy: -55.205 flat angles P-C4'-P energy: -40.655 tors. eta vs tors. theta energy: -63.412 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: 3, replica: 4 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -957.269109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.269109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.269109 (E_RNA) where: Base-Base interactions energy: -608.282 where: short stacking energy: -255.655 Base-Backbone interact. energy: -0.991 local terms energy: -284.995441 where: bonds (distance) C4'-P energy: -48.145 bonds (distance) P-C4' energy: -62.303 flat angles C4'-P-C4' energy: -63.343 flat angles P-C4'-P energy: -35.986 tors. eta vs tors. theta energy: -75.219 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: 4, replica: 6 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -943.015453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.015453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.215453 (E_RNA) where: Base-Base interactions energy: -585.739 where: short stacking energy: -237.097 Base-Backbone interact. energy: -2.025 local terms energy: -263.451787 where: bonds (distance) C4'-P energy: -50.209 bonds (distance) P-C4' energy: -54.018 flat angles C4'-P-C4' energy: -60.436 flat angles P-C4'-P energy: -37.185 tors. eta vs tors. theta energy: -61.604 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: 5, replica: 1 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -860.220207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.220207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.620207 (E_RNA) where: Base-Base interactions energy: -531.060 where: short stacking energy: -251.799 Base-Backbone interact. energy: -0.320 local terms energy: -271.240484 where: bonds (distance) C4'-P energy: -53.628 bonds (distance) P-C4' energy: -42.463 flat angles C4'-P-C4' energy: -53.265 flat angles P-C4'-P energy: -41.100 tors. eta vs tors. theta energy: -80.785 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: 6, replica: 8 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -829.515250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.515250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.515250 (E_RNA) where: Base-Base interactions energy: -489.762 where: short stacking energy: -232.105 Base-Backbone interact. energy: -0.648 local terms energy: -222.104432 where: bonds (distance) C4'-P energy: -36.106 bonds (distance) P-C4' energy: -41.539 flat angles C4'-P-C4' energy: -49.511 flat angles P-C4'-P energy: -35.605 tors. eta vs tors. theta energy: -59.343 Dist. restrs. and SS energy: -117.000 (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: 69 Temperature: 1.200000 Total energy: -779.709183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.709183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.109183 (E_RNA) where: Base-Base interactions energy: -456.556 where: short stacking energy: -182.059 Base-Backbone interact. energy: -0.563 local terms energy: -201.990508 where: bonds (distance) C4'-P energy: -40.273 bonds (distance) P-C4' energy: -44.865 flat angles C4'-P-C4' energy: -49.452 flat angles P-C4'-P energy: -26.488 tors. eta vs tors. theta energy: -40.913 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: 2 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -716.817913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.817913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.817913 (E_RNA) where: Base-Base interactions energy: -406.709 where: short stacking energy: -182.375 Base-Backbone interact. energy: 2.265 local terms energy: -195.373504 where: bonds (distance) C4'-P energy: -30.891 bonds (distance) P-C4' energy: -47.913 flat angles C4'-P-C4' energy: -47.227 flat angles P-C4'-P energy: -30.337 tors. eta vs tors. theta energy: -39.005 Dist. restrs. and SS energy: -117.000 (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: 69 Temperature: 1.300000 Total energy: -672.301458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.301458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.501458 (E_RNA) where: Base-Base interactions energy: -379.246 where: short stacking energy: -166.878 Base-Backbone interact. energy: -0.490 local terms energy: -173.765939 where: bonds (distance) C4'-P energy: -44.656 bonds (distance) P-C4' energy: -45.276 flat angles C4'-P-C4' energy: -39.483 flat angles P-C4'-P energy: -21.736 tors. eta vs tors. theta energy: -22.615 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: 10, replica: 5 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -628.731212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.731212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.931212 (E_RNA) where: Base-Base interactions energy: -331.232 where: short stacking energy: -148.654 Base-Backbone interact. energy: -0.311 local terms energy: -187.388283 where: bonds (distance) C4'-P energy: -44.668 bonds (distance) P-C4' energy: -37.762 flat angles C4'-P-C4' energy: -50.945 flat angles P-C4'-P energy: -25.439 tors. eta vs tors. theta energy: -28.575 Dist. restrs. and SS energy: -109.800 (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: 70 Temperature: 0.900000 Total energy: -1018.318529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.318529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.118529 (E_RNA) where: Base-Base interactions energy: -643.568 where: short stacking energy: -244.364 Base-Backbone interact. energy: -1.800 local terms energy: -266.750161 where: bonds (distance) C4'-P energy: -53.438 bonds (distance) P-C4' energy: -62.280 flat angles C4'-P-C4' energy: -61.913 flat angles P-C4'-P energy: -25.794 tors. eta vs tors. theta energy: -63.325 Dist. restrs. and SS energy: -106.200 (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: 70 Temperature: 0.950000 Total energy: -1031.446279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.446279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.646279 (E_RNA) where: Base-Base interactions energy: -634.284 where: short stacking energy: -259.074 Base-Backbone interact. energy: 1.607 local terms energy: -279.969077 where: bonds (distance) C4'-P energy: -55.387 bonds (distance) P-C4' energy: -51.673 flat angles C4'-P-C4' energy: -58.668 flat angles P-C4'-P energy: -44.409 tors. eta vs tors. theta energy: -69.832 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: 3, replica: 4 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -927.678285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.678285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.878285 (E_RNA) where: Base-Base interactions energy: -609.751 where: short stacking energy: -256.803 Base-Backbone interact. energy: -1.636 local terms energy: -251.491430 where: bonds (distance) C4'-P energy: -46.834 bonds (distance) P-C4' energy: -55.855 flat angles C4'-P-C4' energy: -47.411 flat angles P-C4'-P energy: -37.120 tors. eta vs tors. theta energy: -64.272 Dist. restrs. and SS energy: -64.800 (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: 70 Temperature: 1.050000 Total energy: -934.194268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.194268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.794268 (E_RNA) where: Base-Base interactions energy: -612.003 where: short stacking energy: -241.250 Base-Backbone interact. energy: 6.687 local terms energy: -233.478904 where: bonds (distance) C4'-P energy: -36.136 bonds (distance) P-C4' energy: -49.893 flat angles C4'-P-C4' energy: -58.790 flat angles P-C4'-P energy: -24.368 tors. eta vs tors. theta energy: -64.292 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: 5, replica: 1 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -877.306168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.306168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.706168 (E_RNA) where: Base-Base interactions energy: -550.165 where: short stacking energy: -232.597 Base-Backbone interact. energy: -1.882 local terms energy: -267.658887 where: bonds (distance) C4'-P energy: -52.859 bonds (distance) P-C4' energy: -55.095 flat angles C4'-P-C4' energy: -58.925 flat angles P-C4'-P energy: -27.574 tors. eta vs tors. theta energy: -73.206 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: 6, replica: 8 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -813.552980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.552980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.952980 (E_RNA) where: Base-Base interactions energy: -464.872 where: short stacking energy: -193.727 Base-Backbone interact. energy: 0.460 local terms energy: -228.541260 where: bonds (distance) C4'-P energy: -45.502 bonds (distance) P-C4' energy: -53.356 flat angles C4'-P-C4' energy: -47.250 flat angles P-C4'-P energy: -33.325 tors. eta vs tors. theta energy: -49.109 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: 7, replica: 9 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -765.238515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.238515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.438515 (E_RNA) where: Base-Base interactions energy: -432.555 where: short stacking energy: -194.155 Base-Backbone interact. energy: -2.151 local terms energy: -211.732266 where: bonds (distance) C4'-P energy: -42.367 bonds (distance) P-C4' energy: -36.551 flat angles C4'-P-C4' energy: -56.694 flat angles P-C4'-P energy: -31.012 tors. eta vs tors. theta energy: -45.108 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: 2 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -721.182212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.182212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.382212 (E_RNA) where: Base-Base interactions energy: -403.950 where: short stacking energy: -176.547 Base-Backbone interact. energy: -0.890 local terms energy: -197.542274 where: bonds (distance) C4'-P energy: -33.225 bonds (distance) P-C4' energy: -42.194 flat angles C4'-P-C4' energy: -55.522 flat angles P-C4'-P energy: -31.481 tors. eta vs tors. theta energy: -35.119 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: 9, replica: 3 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -715.197313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.197313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.397313 (E_RNA) where: Base-Base interactions energy: -403.953 where: short stacking energy: -159.630 Base-Backbone interact. energy: -1.186 local terms energy: -191.258198 where: bonds (distance) C4'-P energy: -44.914 bonds (distance) P-C4' energy: -41.098 flat angles C4'-P-C4' energy: -41.595 flat angles P-C4'-P energy: -34.028 tors. eta vs tors. theta energy: -29.623 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: 10, replica: 5 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -653.041539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.041539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.641539 (E_RNA) where: Base-Base interactions energy: -350.811 where: short stacking energy: -147.911 Base-Backbone interact. energy: -0.262 local terms energy: -188.568847 where: bonds (distance) C4'-P energy: -44.166 bonds (distance) P-C4' energy: -47.633 flat angles C4'-P-C4' energy: -37.953 flat angles P-C4'-P energy: -36.756 tors. eta vs tors. theta energy: -22.060 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: 1, replica: 10 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -1027.033602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.033602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.033602 (E_RNA) where: Base-Base interactions energy: -658.857 where: short stacking energy: -256.014 Base-Backbone interact. energy: -1.626 local terms energy: -258.550357 where: bonds (distance) C4'-P energy: -51.557 bonds (distance) P-C4' energy: -53.972 flat angles C4'-P-C4' energy: -57.950 flat angles P-C4'-P energy: -27.510 tors. eta vs tors. theta energy: -67.562 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: 2, replica: 7 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -1021.005421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.005421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.605421 (E_RNA) where: Base-Base interactions energy: -624.955 where: short stacking energy: -248.845 Base-Backbone interact. energy: -1.208 local terms energy: -272.442525 where: bonds (distance) C4'-P energy: -55.258 bonds (distance) P-C4' energy: -60.629 flat angles C4'-P-C4' energy: -57.288 flat angles P-C4'-P energy: -29.088 tors. eta vs tors. theta energy: -70.179 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: 3, replica: 4 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -938.492575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.492575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.492575 (E_RNA) where: Base-Base interactions energy: -612.194 where: short stacking energy: -247.210 Base-Backbone interact. energy: -1.447 local terms energy: -261.852017 where: bonds (distance) C4'-P energy: -47.849 bonds (distance) P-C4' energy: -51.785 flat angles C4'-P-C4' energy: -56.560 flat angles P-C4'-P energy: -36.205 tors. eta vs tors. theta energy: -69.453 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: 4, replica: 6 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -938.053155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.053155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.653155 (E_RNA) where: Base-Base interactions energy: -588.847 where: short stacking energy: -231.045 Base-Backbone interact. energy: -1.506 local terms energy: -252.300036 where: bonds (distance) C4'-P energy: -46.304 bonds (distance) P-C4' energy: -51.614 flat angles C4'-P-C4' energy: -60.544 flat angles P-C4'-P energy: -40.332 tors. eta vs tors. theta energy: -53.506 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: 5, replica: 1 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -835.433860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.433860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.833860 (E_RNA) where: Base-Base interactions energy: -527.925 where: short stacking energy: -231.040 Base-Backbone interact. energy: -0.810 local terms energy: -249.098234 where: bonds (distance) C4'-P energy: -46.068 bonds (distance) P-C4' energy: -46.408 flat angles C4'-P-C4' energy: -54.198 flat angles P-C4'-P energy: -39.433 tors. eta vs tors. theta energy: -62.992 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: 6, replica: 8 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -793.087377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.087377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.687377 (E_RNA) where: Base-Base interactions energy: -445.266 where: short stacking energy: -183.097 Base-Backbone interact. energy: -2.573 local terms energy: -222.848470 where: bonds (distance) C4'-P energy: -40.404 bonds (distance) P-C4' energy: -46.005 flat angles C4'-P-C4' energy: -54.689 flat angles P-C4'-P energy: -37.173 tors. eta vs tors. theta energy: -44.579 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: 7, replica: 9 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -722.077177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.077177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.477177 (E_RNA) where: Base-Base interactions energy: -387.899 where: short stacking energy: -158.187 Base-Backbone interact. energy: -0.153 local terms energy: -213.425657 where: bonds (distance) C4'-P energy: -56.318 bonds (distance) P-C4' energy: -48.878 flat angles C4'-P-C4' energy: -37.547 flat angles P-C4'-P energy: -31.366 tors. eta vs tors. theta energy: -39.316 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: 2 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -715.139823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.139823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.939823 (E_RNA) where: Base-Base interactions energy: -404.859 where: short stacking energy: -171.511 Base-Backbone interact. energy: 1.142 local terms energy: -196.222622 where: bonds (distance) C4'-P energy: -48.865 bonds (distance) P-C4' energy: -38.682 flat angles C4'-P-C4' energy: -45.336 flat angles P-C4'-P energy: -28.620 tors. eta vs tors. theta energy: -34.720 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: 3 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -721.160461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.160461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.360461 (E_RNA) where: Base-Base interactions energy: -401.341 where: short stacking energy: -153.578 Base-Backbone interact. energy: 1.052 local terms energy: -202.071399 where: bonds (distance) C4'-P energy: -46.944 bonds (distance) P-C4' energy: -51.261 flat angles C4'-P-C4' energy: -46.850 flat angles P-C4'-P energy: -28.636 tors. eta vs tors. theta energy: -28.380 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: 10, replica: 5 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -663.903873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.903873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.503873 (E_RNA) where: Base-Base interactions energy: -377.289 where: short stacking energy: -156.573 Base-Backbone interact. energy: -0.722 local terms energy: -172.492551 where: bonds (distance) C4'-P energy: -42.763 bonds (distance) P-C4' energy: -44.690 flat angles C4'-P-C4' energy: -37.499 flat angles P-C4'-P energy: -29.750 tors. eta vs tors. theta energy: -17.791 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: 1, replica: 10 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -1020.848052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.848052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.248052 (E_RNA) where: Base-Base interactions energy: -633.523 where: short stacking energy: -246.397 Base-Backbone interact. energy: 1.541 local terms energy: -286.265963 where: bonds (distance) C4'-P energy: -47.987 bonds (distance) P-C4' energy: -60.353 flat angles C4'-P-C4' energy: -59.690 flat angles P-C4'-P energy: -50.114 tors. eta vs tors. theta energy: -68.122 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: 2, replica: 7 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -1001.554928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.554928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.154928 (E_RNA) where: Base-Base interactions energy: -619.187 where: short stacking energy: -236.814 Base-Backbone interact. energy: -0.001 local terms energy: -259.966875 where: bonds (distance) C4'-P energy: -54.354 bonds (distance) P-C4' energy: -43.285 flat angles C4'-P-C4' energy: -58.286 flat angles P-C4'-P energy: -39.697 tors. eta vs tors. theta energy: -64.346 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: 3, replica: 6 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -946.292142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.292142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.092142 (E_RNA) where: Base-Base interactions energy: -603.892 where: short stacking energy: -231.783 Base-Backbone interact. energy: 0.407 local terms energy: -254.606222 where: bonds (distance) C4'-P energy: -47.491 bonds (distance) P-C4' energy: -55.833 flat angles C4'-P-C4' energy: -52.617 flat angles P-C4'-P energy: -38.865 tors. eta vs tors. theta energy: -59.800 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: 4, replica: 4 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -893.948610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.948610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.948610 (E_RNA) where: Base-Base interactions energy: -565.070 where: short stacking energy: -239.990 Base-Backbone interact. energy: -3.648 local terms energy: -262.230414 where: bonds (distance) C4'-P energy: -52.520 bonds (distance) P-C4' energy: -47.055 flat angles C4'-P-C4' energy: -51.644 flat angles P-C4'-P energy: -42.861 tors. eta vs tors. theta energy: -68.150 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: 5, replica: 8 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -836.576824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.576824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.976824 (E_RNA) where: Base-Base interactions energy: -488.597 where: short stacking energy: -213.720 Base-Backbone interact. energy: -0.844 local terms energy: -226.535894 where: bonds (distance) C4'-P energy: -41.441 bonds (distance) P-C4' energy: -48.320 flat angles C4'-P-C4' energy: -50.897 flat angles P-C4'-P energy: -32.610 tors. eta vs tors. theta energy: -53.268 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: 6, replica: 1 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -837.422804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.422804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.622804 (E_RNA) where: Base-Base interactions energy: -532.528 where: short stacking energy: -229.130 Base-Backbone interact. energy: -0.467 local terms energy: -248.627882 where: bonds (distance) C4'-P energy: -48.352 bonds (distance) P-C4' energy: -44.955 flat angles C4'-P-C4' energy: -56.066 flat angles P-C4'-P energy: -29.191 tors. eta vs tors. theta energy: -70.063 Dist. restrs. and SS energy: -55.800 (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: 72 Temperature: 1.200000 Total energy: -831.776364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.776364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.176364 (E_RNA) where: Base-Base interactions energy: -497.508 where: short stacking energy: -206.529 Base-Backbone interact. energy: 0.534 local terms energy: -214.202122 where: bonds (distance) C4'-P energy: -41.338 bonds (distance) P-C4' energy: -44.677 flat angles C4'-P-C4' energy: -49.123 flat angles P-C4'-P energy: -28.613 tors. eta vs tors. theta energy: -50.452 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: 9 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -724.209748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.209748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.209748 (E_RNA) where: Base-Base interactions energy: -415.864 where: short stacking energy: -158.772 Base-Backbone interact. energy: -0.459 local terms energy: -190.886694 where: bonds (distance) C4'-P energy: -49.859 bonds (distance) P-C4' energy: -37.440 flat angles C4'-P-C4' energy: -49.209 flat angles P-C4'-P energy: -19.248 tors. eta vs tors. theta energy: -35.130 Dist. restrs. and SS energy: -117.000 (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: 72 Temperature: 1.300000 Total energy: -729.158364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.158364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.758364 (E_RNA) where: Base-Base interactions energy: -412.711 where: short stacking energy: -169.962 Base-Backbone interact. energy: 3.557 local terms energy: -197.604456 where: bonds (distance) C4'-P energy: -38.821 bonds (distance) P-C4' energy: -38.361 flat angles C4'-P-C4' energy: -52.021 flat angles P-C4'-P energy: -34.656 tors. eta vs tors. theta energy: -33.746 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: 10, replica: 5 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -627.305105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.305105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.705105 (E_RNA) where: Base-Base interactions energy: -349.237 where: short stacking energy: -151.964 Base-Backbone interact. energy: -1.103 local terms energy: -165.364841 where: bonds (distance) C4'-P energy: -27.468 bonds (distance) P-C4' energy: -44.816 flat angles C4'-P-C4' energy: -34.319 flat angles P-C4'-P energy: -30.432 tors. eta vs tors. theta energy: -28.331 Dist. restrs. and SS energy: -111.600 (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: 10 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -1020.764207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.764207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.564207 (E_RNA) where: Base-Base interactions energy: -638.572 where: short stacking energy: -245.385 Base-Backbone interact. energy: -1.789 local terms energy: -274.204133 where: bonds (distance) C4'-P energy: -55.982 bonds (distance) P-C4' energy: -54.041 flat angles C4'-P-C4' energy: -59.802 flat angles P-C4'-P energy: -39.596 tors. eta vs tors. theta energy: -64.783 Dist. restrs. and SS energy: -106.200 (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: 73 Temperature: 0.950000 Total energy: -969.289616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.289616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.889616 (E_RNA) where: Base-Base interactions energy: -609.720 where: short stacking energy: -239.973 Base-Backbone interact. energy: 0.526 local terms energy: -264.695807 where: bonds (distance) C4'-P energy: -45.704 bonds (distance) P-C4' energy: -46.559 flat angles C4'-P-C4' energy: -63.468 flat angles P-C4'-P energy: -41.451 tors. eta vs tors. theta energy: -67.514 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: 3, replica: 7 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -997.659123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.659123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.259123 (E_RNA) where: Base-Base interactions energy: -622.461 where: short stacking energy: -256.103 Base-Backbone interact. energy: -0.787 local terms energy: -252.011139 where: bonds (distance) C4'-P energy: -41.825 bonds (distance) P-C4' energy: -46.449 flat angles C4'-P-C4' energy: -55.272 flat angles P-C4'-P energy: -39.785 tors. eta vs tors. theta energy: -68.679 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: 4, replica: 4 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -908.611504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.611504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.811504 (E_RNA) where: Base-Base interactions energy: -581.914 where: short stacking energy: -256.381 Base-Backbone interact. energy: -1.973 local terms energy: -259.925261 where: bonds (distance) C4'-P energy: -52.357 bonds (distance) P-C4' energy: -44.708 flat angles C4'-P-C4' energy: -55.942 flat angles P-C4'-P energy: -33.443 tors. eta vs tors. theta energy: -73.475 Dist. restrs. and SS energy: -64.800 (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: 73 Temperature: 1.100000 Total energy: -834.656573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.656573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.256573 (E_RNA) where: Base-Base interactions energy: -487.779 where: short stacking energy: -191.493 Base-Backbone interact. energy: 0.416 local terms energy: -224.894076 where: bonds (distance) C4'-P energy: -51.166 bonds (distance) P-C4' energy: -52.013 flat angles C4'-P-C4' energy: -50.216 flat angles P-C4'-P energy: -35.172 tors. eta vs tors. theta energy: -36.327 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: 6, replica: 2 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -831.026306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.026306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.626306 (E_RNA) where: Base-Base interactions energy: -471.481 where: short stacking energy: -192.392 Base-Backbone interact. energy: 0.214 local terms energy: -237.358729 where: bonds (distance) C4'-P energy: -51.987 bonds (distance) P-C4' energy: -55.046 flat angles C4'-P-C4' energy: -51.056 flat angles P-C4'-P energy: -39.394 tors. eta vs tors. theta energy: -39.875 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: 7, replica: 1 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -842.212499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.212499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.612499 (E_RNA) where: Base-Base interactions energy: -542.158 where: short stacking energy: -243.274 Base-Backbone interact. energy: -1.136 local terms energy: -241.318441 where: bonds (distance) C4'-P energy: -40.861 bonds (distance) P-C4' energy: -50.069 flat angles C4'-P-C4' energy: -52.522 flat angles P-C4'-P energy: -24.576 tors. eta vs tors. theta energy: -73.291 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: 3 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -716.195604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.195604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.795604 (E_RNA) where: Base-Base interactions energy: -393.247 where: short stacking energy: -173.618 Base-Backbone interact. energy: -0.110 local terms energy: -200.438587 where: bonds (distance) C4'-P energy: -33.239 bonds (distance) P-C4' energy: -48.172 flat angles C4'-P-C4' energy: -46.422 flat angles P-C4'-P energy: -32.601 tors. eta vs tors. theta energy: -40.005 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: 9, replica: 9 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -705.079912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.079912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.679912 (E_RNA) where: Base-Base interactions energy: -398.363 where: short stacking energy: -167.370 Base-Backbone interact. energy: 0.573 local terms energy: -184.889687 where: bonds (distance) C4'-P energy: -33.368 bonds (distance) P-C4' energy: -46.142 flat angles C4'-P-C4' energy: -42.308 flat angles P-C4'-P energy: -26.591 tors. eta vs tors. theta energy: -36.481 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: 10, replica: 5 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -624.937709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.937709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.537709 (E_RNA) where: Base-Base interactions energy: -328.675 where: short stacking energy: -146.299 Base-Backbone interact. energy: -1.055 local terms energy: -181.807391 where: bonds (distance) C4'-P energy: -39.256 bonds (distance) P-C4' energy: -48.160 flat angles C4'-P-C4' energy: -42.619 flat angles P-C4'-P energy: -17.005 tors. eta vs tors. theta energy: -34.768 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: 1, replica: 10 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -1038.879047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.879047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.879047 (E_RNA) where: Base-Base interactions energy: -658.066 where: short stacking energy: -244.536 Base-Backbone interact. energy: 0.727 local terms energy: -273.539678 where: bonds (distance) C4'-P energy: -57.617 bonds (distance) P-C4' energy: -58.172 flat angles C4'-P-C4' energy: -55.765 flat angles P-C4'-P energy: -35.695 tors. eta vs tors. theta energy: -66.290 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: 2, replica: 6 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -993.540206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.540206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.740206 (E_RNA) where: Base-Base interactions energy: -650.027 where: short stacking energy: -249.178 Base-Backbone interact. energy: -1.066 local terms energy: -250.647234 where: bonds (distance) C4'-P energy: -41.856 bonds (distance) P-C4' energy: -54.012 flat angles C4'-P-C4' energy: -57.679 flat angles P-C4'-P energy: -31.018 tors. eta vs tors. theta energy: -66.082 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: 3, replica: 7 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -1003.686019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.686019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.086019 (E_RNA) where: Base-Base interactions energy: -614.383 where: short stacking energy: -250.771 Base-Backbone interact. energy: -1.079 local terms energy: -267.623920 where: bonds (distance) C4'-P energy: -44.518 bonds (distance) P-C4' energy: -54.237 flat angles C4'-P-C4' energy: -60.732 flat angles P-C4'-P energy: -40.410 tors. eta vs tors. theta energy: -67.727 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: 4, replica: 4 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -855.961147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.961147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.961147 (E_RNA) where: Base-Base interactions energy: -545.955 where: short stacking energy: -221.854 Base-Backbone interact. energy: -2.249 local terms energy: -244.757113 where: bonds (distance) C4'-P energy: -45.506 bonds (distance) P-C4' energy: -53.429 flat angles C4'-P-C4' energy: -58.830 flat angles P-C4'-P energy: -31.476 tors. eta vs tors. theta energy: -55.516 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: 5, replica: 2 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -850.003082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.003082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.603082 (E_RNA) where: Base-Base interactions energy: -510.143 where: short stacking energy: -207.582 Base-Backbone interact. energy: -2.152 local terms energy: -215.308096 where: bonds (distance) C4'-P energy: -36.014 bonds (distance) P-C4' energy: -49.290 flat angles C4'-P-C4' energy: -57.158 flat angles P-C4'-P energy: -24.300 tors. eta vs tors. theta energy: -48.546 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: 6, replica: 8 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -830.169195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.169195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.569195 (E_RNA) where: Base-Base interactions energy: -490.661 where: short stacking energy: -213.429 Base-Backbone interact. energy: 1.238 local terms energy: -220.145899 where: bonds (distance) C4'-P energy: -33.345 bonds (distance) P-C4' energy: -41.910 flat angles C4'-P-C4' energy: -58.618 flat angles P-C4'-P energy: -32.657 tors. eta vs tors. theta energy: -53.617 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: 7, replica: 1 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -816.890818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.890818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.090818 (E_RNA) where: Base-Base interactions energy: -508.512 where: short stacking energy: -221.399 Base-Backbone interact. energy: -1.045 local terms energy: -251.533902 where: bonds (distance) C4'-P energy: -59.168 bonds (distance) P-C4' energy: -43.852 flat angles C4'-P-C4' energy: -41.711 flat angles P-C4'-P energy: -38.330 tors. eta vs tors. theta energy: -68.473 Dist. restrs. and SS energy: -55.800 (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: 74 Temperature: 1.250000 Total energy: -691.184715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.184715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.384715 (E_RNA) where: Base-Base interactions energy: -380.245 where: short stacking energy: -159.479 Base-Backbone interact. energy: 1.761 local terms energy: -193.900141 where: bonds (distance) C4'-P energy: -45.090 bonds (distance) P-C4' energy: -39.132 flat angles C4'-P-C4' energy: -38.705 flat angles P-C4'-P energy: -33.004 tors. eta vs tors. theta energy: -37.968 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: 9, replica: 9 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -742.338887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.338887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.538887 (E_RNA) where: Base-Base interactions energy: -410.385 where: short stacking energy: -180.047 Base-Backbone interact. energy: 0.750 local terms energy: -213.904664 where: bonds (distance) C4'-P energy: -34.247 bonds (distance) P-C4' energy: -57.424 flat angles C4'-P-C4' energy: -46.588 flat angles P-C4'-P energy: -30.311 tors. eta vs tors. theta energy: -45.335 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: 10, replica: 5 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -640.579305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.579305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.179305 (E_RNA) where: Base-Base interactions energy: -359.471 where: short stacking energy: -156.310 Base-Backbone interact. energy: 1.192 local terms energy: -168.900337 where: bonds (distance) C4'-P energy: -44.993 bonds (distance) P-C4' energy: -40.643 flat angles C4'-P-C4' energy: -47.703 flat angles P-C4'-P energy: -13.590 tors. eta vs tors. theta energy: -21.972 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: 1, replica: 10 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -1048.993760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.993760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.993760 (E_RNA) where: Base-Base interactions energy: -663.164 where: short stacking energy: -260.327 Base-Backbone interact. energy: -1.883 local terms energy: -275.946563 where: bonds (distance) C4'-P energy: -46.387 bonds (distance) P-C4' energy: -59.132 flat angles C4'-P-C4' energy: -58.381 flat angles P-C4'-P energy: -44.448 tors. eta vs tors. theta energy: -67.598 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: 2, replica: 7 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -1007.004971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.004971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.404971 (E_RNA) where: Base-Base interactions energy: -623.396 where: short stacking energy: -247.354 Base-Backbone interact. energy: -1.885 local terms energy: -261.124388 where: bonds (distance) C4'-P energy: -48.407 bonds (distance) P-C4' energy: -47.841 flat angles C4'-P-C4' energy: -53.473 flat angles P-C4'-P energy: -42.044 tors. eta vs tors. theta energy: -69.360 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: 3, replica: 6 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -944.132575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.132575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.532575 (E_RNA) where: Base-Base interactions energy: -598.977 where: short stacking energy: -227.905 Base-Backbone interact. energy: 3.372 local terms energy: -254.927445 where: bonds (distance) C4'-P energy: -53.074 bonds (distance) P-C4' energy: -49.543 flat angles C4'-P-C4' energy: -56.886 flat angles P-C4'-P energy: -35.063 tors. eta vs tors. theta energy: -60.361 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: 4, replica: 2 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -902.863359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.863359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.063359 (E_RNA) where: Base-Base interactions energy: -527.546 where: short stacking energy: -227.448 Base-Backbone interact. energy: -1.415 local terms energy: -255.102372 where: bonds (distance) C4'-P energy: -55.945 bonds (distance) P-C4' energy: -55.377 flat angles C4'-P-C4' energy: -50.062 flat angles P-C4'-P energy: -42.756 tors. eta vs tors. theta energy: -50.963 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: 5, replica: 4 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -842.916838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.916838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.316838 (E_RNA) where: Base-Base interactions energy: -535.894 where: short stacking energy: -223.650 Base-Backbone interact. energy: -1.329 local terms energy: -248.094588 where: bonds (distance) C4'-P energy: -47.838 bonds (distance) P-C4' energy: -55.829 flat angles C4'-P-C4' energy: -54.905 flat angles P-C4'-P energy: -31.875 tors. eta vs tors. theta energy: -57.648 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: 6, replica: 8 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -845.974175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.974175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.374175 (E_RNA) where: Base-Base interactions energy: -481.538 where: short stacking energy: -193.477 Base-Backbone interact. energy: -1.135 local terms energy: -242.700925 where: bonds (distance) C4'-P energy: -51.649 bonds (distance) P-C4' energy: -53.068 flat angles C4'-P-C4' energy: -58.837 flat angles P-C4'-P energy: -34.087 tors. eta vs tors. theta energy: -45.059 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: 7, replica: 1 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -688.206028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.206028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.406028 (E_RNA) where: Base-Base interactions energy: -400.411 where: short stacking energy: -189.130 Base-Backbone interact. energy: 1.530 local terms energy: -233.524619 where: bonds (distance) C4'-P energy: -55.713 bonds (distance) P-C4' energy: -51.138 flat angles C4'-P-C4' energy: -55.179 flat angles P-C4'-P energy: -23.329 tors. eta vs tors. theta energy: -48.166 Dist. restrs. and SS energy: -55.800 (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: 75 Temperature: 1.250000 Total energy: -834.803247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.803247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.003247 (E_RNA) where: Base-Base interactions energy: -517.906 where: short stacking energy: -207.558 Base-Backbone interact. energy: 1.430 local terms energy: -199.527084 where: bonds (distance) C4'-P energy: -23.439 bonds (distance) P-C4' energy: -39.729 flat angles C4'-P-C4' energy: -45.899 flat angles P-C4'-P energy: -35.597 tors. eta vs tors. theta energy: -54.863 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: 9, replica: 3 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -697.673864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.673864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.073864 (E_RNA) where: Base-Base interactions energy: -399.834 where: short stacking energy: -148.887 Base-Backbone interact. energy: 1.236 local terms energy: -178.476410 where: bonds (distance) C4'-P energy: -39.582 bonds (distance) P-C4' energy: -49.868 flat angles C4'-P-C4' energy: -44.324 flat angles P-C4'-P energy: -21.179 tors. eta vs tors. theta energy: -23.524 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: 10, replica: 5 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -644.938511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.938511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.938511 (E_RNA) where: Base-Base interactions energy: -360.018 where: short stacking energy: -154.468 Base-Backbone interact. energy: -0.025 local terms energy: -176.896265 where: bonds (distance) C4'-P energy: -43.119 bonds (distance) P-C4' energy: -45.730 flat angles C4'-P-C4' energy: -43.738 flat angles P-C4'-P energy: -18.104 tors. eta vs tors. theta energy: -26.206 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: 1, replica: 7 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -1062.340046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.340046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.940046 (E_RNA) where: Base-Base interactions energy: -668.514 where: short stacking energy: -266.703 Base-Backbone interact. energy: 1.745 local terms energy: -273.171909 where: bonds (distance) C4'-P energy: -50.500 bonds (distance) P-C4' energy: -50.892 flat angles C4'-P-C4' energy: -59.672 flat angles P-C4'-P energy: -39.218 tors. eta vs tors. theta energy: -72.890 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: 2, replica: 10 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -1014.958463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.958463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.958463 (E_RNA) where: Base-Base interactions energy: -635.134 where: short stacking energy: -237.996 Base-Backbone interact. energy: -0.948 local terms energy: -270.876361 where: bonds (distance) C4'-P energy: -53.308 bonds (distance) P-C4' energy: -49.907 flat angles C4'-P-C4' energy: -57.110 flat angles P-C4'-P energy: -44.738 tors. eta vs tors. theta energy: -65.814 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: 3, replica: 6 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -927.708298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.708298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.908298 (E_RNA) where: Base-Base interactions energy: -588.019 where: short stacking energy: -237.265 Base-Backbone interact. energy: 3.091 local terms energy: -250.979585 where: bonds (distance) C4'-P energy: -49.343 bonds (distance) P-C4' energy: -60.449 flat angles C4'-P-C4' energy: -53.103 flat angles P-C4'-P energy: -31.758 tors. eta vs tors. theta energy: -56.326 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: 4, replica: 2 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -877.966327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.966327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.366327 (E_RNA) where: Base-Base interactions energy: -513.569 where: short stacking energy: -204.715 Base-Backbone interact. energy: -2.638 local terms energy: -241.159430 where: bonds (distance) C4'-P energy: -45.429 bonds (distance) P-C4' energy: -45.925 flat angles C4'-P-C4' energy: -49.186 flat angles P-C4'-P energy: -45.027 tors. eta vs tors. theta energy: -55.592 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: 5, replica: 8 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -853.404515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.404515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.804515 (E_RNA) where: Base-Base interactions energy: -491.377 where: short stacking energy: -203.513 Base-Backbone interact. energy: -0.505 local terms energy: -240.921981 where: bonds (distance) C4'-P energy: -55.823 bonds (distance) P-C4' energy: -51.569 flat angles C4'-P-C4' energy: -48.026 flat angles P-C4'-P energy: -39.144 tors. eta vs tors. theta energy: -46.361 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: 6, replica: 4 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -822.278283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.278283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.478283 (E_RNA) where: Base-Base interactions energy: -536.538 where: short stacking energy: -207.018 Base-Backbone interact. energy: -1.504 local terms energy: -228.436835 where: bonds (distance) C4'-P energy: -42.752 bonds (distance) P-C4' energy: -51.588 flat angles C4'-P-C4' energy: -52.960 flat angles P-C4'-P energy: -31.372 tors. eta vs tors. theta energy: -49.764 Dist. restrs. and SS energy: -55.800 (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: 76 Temperature: 1.200000 Total energy: -882.660319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.660319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.860319 (E_RNA) where: Base-Base interactions energy: -521.009 where: short stacking energy: -216.632 Base-Backbone interact. energy: -0.551 local terms energy: -242.300467 where: bonds (distance) C4'-P energy: -47.693 bonds (distance) P-C4' energy: -46.245 flat angles C4'-P-C4' energy: -56.667 flat angles P-C4'-P energy: -32.231 tors. eta vs tors. theta energy: -59.464 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: 1 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -645.956575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.956575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.756575 (E_RNA) where: Base-Base interactions energy: -386.218 where: short stacking energy: -155.608 Base-Backbone interact. energy: -0.705 local terms energy: -206.832713 where: bonds (distance) C4'-P energy: -42.749 bonds (distance) P-C4' energy: -48.998 flat angles C4'-P-C4' energy: -46.172 flat angles P-C4'-P energy: -31.222 tors. eta vs tors. theta energy: -37.691 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: 9, replica: 5 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -681.448793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.448793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.048793 (E_RNA) where: Base-Base interactions energy: -361.772 where: short stacking energy: -143.275 Base-Backbone interact. energy: -0.161 local terms energy: -206.115833 where: bonds (distance) C4'-P energy: -38.280 bonds (distance) P-C4' energy: -58.891 flat angles C4'-P-C4' energy: -51.902 flat angles P-C4'-P energy: -25.724 tors. eta vs tors. theta energy: -31.319 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: 10, replica: 3 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -664.997140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.997140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.597140 (E_RNA) where: Base-Base interactions energy: -367.275 where: short stacking energy: -152.019 Base-Backbone interact. energy: 0.311 local terms energy: -184.632691 where: bonds (distance) C4'-P energy: -48.473 bonds (distance) P-C4' energy: -39.501 flat angles C4'-P-C4' energy: -49.725 flat angles P-C4'-P energy: -13.332 tors. eta vs tors. theta energy: -33.601 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: 1, replica: 7 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -1063.742402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.742402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.142402 (E_RNA) where: Base-Base interactions energy: -645.793 where: short stacking energy: -272.252 Base-Backbone interact. energy: 0.089 local terms energy: -297.438931 where: bonds (distance) C4'-P energy: -58.308 bonds (distance) P-C4' energy: -52.510 flat angles C4'-P-C4' energy: -58.440 flat angles P-C4'-P energy: -51.502 tors. eta vs tors. theta energy: -76.678 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: 2, replica: 10 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -1007.763680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.763680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.763680 (E_RNA) where: Base-Base interactions energy: -627.157 where: short stacking energy: -235.286 Base-Backbone interact. energy: -0.475 local terms energy: -272.131601 where: bonds (distance) C4'-P energy: -55.886 bonds (distance) P-C4' energy: -57.903 flat angles C4'-P-C4' energy: -59.642 flat angles P-C4'-P energy: -35.877 tors. eta vs tors. theta energy: -62.824 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: 3, replica: 6 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -970.874376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.874376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.274376 (E_RNA) where: Base-Base interactions energy: -619.375 where: short stacking energy: -239.817 Base-Backbone interact. energy: -0.104 local terms energy: -257.794661 where: bonds (distance) C4'-P energy: -49.483 bonds (distance) P-C4' energy: -51.253 flat angles C4'-P-C4' energy: -53.657 flat angles P-C4'-P energy: -38.553 tors. eta vs tors. theta energy: -64.849 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: 4, replica: 2 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -890.336440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.336440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.536440 (E_RNA) where: Base-Base interactions energy: -530.339 where: short stacking energy: -198.093 Base-Backbone interact. energy: 0.327 local terms energy: -241.524144 where: bonds (distance) C4'-P energy: -50.027 bonds (distance) P-C4' energy: -52.345 flat angles C4'-P-C4' energy: -55.329 flat angles P-C4'-P energy: -40.556 tors. eta vs tors. theta energy: -43.267 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: 5, replica: 8 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -851.266522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.266522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.466522 (E_RNA) where: Base-Base interactions energy: -500.494 where: short stacking energy: -196.879 Base-Backbone interact. energy: -2.264 local terms energy: -229.708580 where: bonds (distance) C4'-P energy: -52.616 bonds (distance) P-C4' energy: -40.201 flat angles C4'-P-C4' energy: -52.051 flat angles P-C4'-P energy: -35.280 tors. eta vs tors. theta energy: -49.560 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: 6, replica: 9 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -844.919220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.919220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.519220 (E_RNA) where: Base-Base interactions energy: -493.697 where: short stacking energy: -184.611 Base-Backbone interact. energy: -1.559 local terms energy: -227.263234 where: bonds (distance) C4'-P energy: -45.216 bonds (distance) P-C4' energy: -56.498 flat angles C4'-P-C4' energy: -42.822 flat angles P-C4'-P energy: -27.754 tors. eta vs tors. theta energy: -54.974 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: 7, replica: 4 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -811.392846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.392846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.792846 (E_RNA) where: Base-Base interactions energy: -527.742 where: short stacking energy: -229.859 Base-Backbone interact. energy: -1.566 local terms energy: -224.484562 where: bonds (distance) C4'-P energy: -44.881 bonds (distance) P-C4' energy: -36.438 flat angles C4'-P-C4' energy: -49.390 flat angles P-C4'-P energy: -40.345 tors. eta vs tors. theta energy: -53.431 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: 5 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -716.110257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.110257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.910257 (E_RNA) where: Base-Base interactions energy: -409.755 where: short stacking energy: -166.244 Base-Backbone interact. energy: 0.438 local terms energy: -191.593506 where: bonds (distance) C4'-P energy: -45.691 bonds (distance) P-C4' energy: -39.263 flat angles C4'-P-C4' energy: -47.076 flat angles P-C4'-P energy: -26.896 tors. eta vs tors. theta energy: -32.667 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: 1 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -612.659344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.659344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.259344 (E_RNA) where: Base-Base interactions energy: -350.190 where: short stacking energy: -162.294 Base-Backbone interact. energy: 0.756 local terms energy: -212.826169 where: bonds (distance) C4'-P energy: -51.757 bonds (distance) P-C4' energy: -46.836 flat angles C4'-P-C4' energy: -40.555 flat angles P-C4'-P energy: -28.561 tors. eta vs tors. theta energy: -45.118 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: 10, replica: 3 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -669.314858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.314858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.714858 (E_RNA) where: Base-Base interactions energy: -362.115 where: short stacking energy: -147.140 Base-Backbone interact. energy: -0.917 local terms energy: -185.682584 where: bonds (distance) C4'-P energy: -29.966 bonds (distance) P-C4' energy: -47.175 flat angles C4'-P-C4' energy: -47.767 flat angles P-C4'-P energy: -27.649 tors. eta vs tors. theta energy: -33.127 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: 1, replica: 7 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -1044.749932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.749932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.149932 (E_RNA) where: Base-Base interactions energy: -633.277 where: short stacking energy: -272.372 Base-Backbone interact. energy: -1.119 local terms energy: -289.753950 where: bonds (distance) C4'-P energy: -56.691 bonds (distance) P-C4' energy: -50.945 flat angles C4'-P-C4' energy: -62.030 flat angles P-C4'-P energy: -39.688 tors. eta vs tors. theta energy: -80.400 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: 2, replica: 10 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -995.829901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.829901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.629901 (E_RNA) where: Base-Base interactions energy: -614.819 where: short stacking energy: -239.507 Base-Backbone interact. energy: -2.977 local terms energy: -271.833867 where: bonds (distance) C4'-P energy: -58.659 bonds (distance) P-C4' energy: -48.318 flat angles C4'-P-C4' energy: -61.298 flat angles P-C4'-P energy: -39.355 tors. eta vs tors. theta energy: -64.205 Dist. restrs. and SS energy: -106.200 (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: 78 Temperature: 1.000000 Total energy: -960.144700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.144700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.344700 (E_RNA) where: Base-Base interactions energy: -607.763 where: short stacking energy: -248.593 Base-Backbone interact. energy: 1.210 local terms energy: -261.791530 where: bonds (distance) C4'-P energy: -50.677 bonds (distance) P-C4' energy: -61.002 flat angles C4'-P-C4' energy: -55.538 flat angles P-C4'-P energy: -34.015 tors. eta vs tors. theta energy: -60.560 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: 4, replica: 2 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -907.772175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.772175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.372175 (E_RNA) where: Base-Base interactions energy: -542.279 where: short stacking energy: -202.617 Base-Backbone interact. energy: 3.203 local terms energy: -246.296552 where: bonds (distance) C4'-P energy: -49.697 bonds (distance) P-C4' energy: -51.301 flat angles C4'-P-C4' energy: -57.937 flat angles P-C4'-P energy: -44.834 tors. eta vs tors. theta energy: -42.527 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: 5, replica: 9 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -850.311483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.311483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.911483 (E_RNA) where: Base-Base interactions energy: -491.538 where: short stacking energy: -200.345 Base-Backbone interact. energy: -0.552 local terms energy: -235.821327 where: bonds (distance) C4'-P energy: -43.279 bonds (distance) P-C4' energy: -56.608 flat angles C4'-P-C4' energy: -53.892 flat angles P-C4'-P energy: -29.653 tors. eta vs tors. theta energy: -52.389 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: 6, replica: 8 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -826.667253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.667253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.867253 (E_RNA) where: Base-Base interactions energy: -481.545 where: short stacking energy: -189.768 Base-Backbone interact. energy: 0.664 local terms energy: -226.985963 where: bonds (distance) C4'-P energy: -49.377 bonds (distance) P-C4' energy: -49.865 flat angles C4'-P-C4' energy: -52.352 flat angles P-C4'-P energy: -33.581 tors. eta vs tors. theta energy: -41.811 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: 4 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -797.719044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.719044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.919044 (E_RNA) where: Base-Base interactions energy: -515.220 where: short stacking energy: -224.285 Base-Backbone interact. energy: 2.088 local terms energy: -219.787710 where: bonds (distance) C4'-P energy: -46.842 bonds (distance) P-C4' energy: -34.227 flat angles C4'-P-C4' energy: -47.950 flat angles P-C4'-P energy: -33.015 tors. eta vs tors. theta energy: -57.753 Dist. restrs. and SS energy: -64.800 (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: 78 Temperature: 1.250000 Total energy: -736.725041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.725041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.125041 (E_RNA) where: Base-Base interactions energy: -410.826 where: short stacking energy: -175.522 Base-Backbone interact. energy: 0.174 local terms energy: -205.473452 where: bonds (distance) C4'-P energy: -46.398 bonds (distance) P-C4' energy: -44.942 flat angles C4'-P-C4' energy: -45.019 flat angles P-C4'-P energy: -26.692 tors. eta vs tors. theta energy: -42.422 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: 9, replica: 3 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -674.010600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.010600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.410600 (E_RNA) where: Base-Base interactions energy: -362.506 where: short stacking energy: -157.776 Base-Backbone interact. energy: 0.543 local terms energy: -191.446869 where: bonds (distance) C4'-P energy: -30.783 bonds (distance) P-C4' energy: -47.000 flat angles C4'-P-C4' energy: -45.254 flat angles P-C4'-P energy: -31.123 tors. eta vs tors. theta energy: -37.287 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: 10, replica: 1 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -585.190892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.190892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.390892 (E_RNA) where: Base-Base interactions energy: -327.295 where: short stacking energy: -152.464 Base-Backbone interact. energy: -0.768 local terms energy: -201.327092 where: bonds (distance) C4'-P energy: -49.459 bonds (distance) P-C4' energy: -42.079 flat angles C4'-P-C4' energy: -43.612 flat angles P-C4'-P energy: -30.714 tors. eta vs tors. theta energy: -35.463 Dist. restrs. and SS energy: -55.800 (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: 79 Temperature: 0.900000 Total energy: -1040.713280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.713280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.113280 (E_RNA) where: Base-Base interactions energy: -637.919 where: short stacking energy: -255.081 Base-Backbone interact. energy: -0.055 local terms energy: -282.139016 where: bonds (distance) C4'-P energy: -52.236 bonds (distance) P-C4' energy: -55.884 flat angles C4'-P-C4' energy: -61.176 flat angles P-C4'-P energy: -38.301 tors. eta vs tors. theta energy: -74.542 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: 2, replica: 10 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -1016.752701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.752701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.752701 (E_RNA) where: Base-Base interactions energy: -636.120 where: short stacking energy: -253.215 Base-Backbone interact. energy: -0.547 local terms energy: -272.085801 where: bonds (distance) C4'-P energy: -53.175 bonds (distance) P-C4' energy: -49.274 flat angles C4'-P-C4' energy: -59.851 flat angles P-C4'-P energy: -38.973 tors. eta vs tors. theta energy: -70.812 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: 3, replica: 6 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -963.752830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.752830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.752830 (E_RNA) where: Base-Base interactions energy: -642.637 where: short stacking energy: -233.171 Base-Backbone interact. energy: 0.084 local terms energy: -231.198868 where: bonds (distance) C4'-P energy: -44.669 bonds (distance) P-C4' energy: -51.814 flat angles C4'-P-C4' energy: -53.581 flat angles P-C4'-P energy: -23.501 tors. eta vs tors. theta energy: -57.633 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: 4, replica: 2 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -932.826625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.826625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.226625 (E_RNA) where: Base-Base interactions energy: -578.439 where: short stacking energy: -216.718 Base-Backbone interact. energy: -0.239 local terms energy: -233.548050 where: bonds (distance) C4'-P energy: -43.918 bonds (distance) P-C4' energy: -48.567 flat angles C4'-P-C4' energy: -52.980 flat angles P-C4'-P energy: -32.592 tors. eta vs tors. theta energy: -55.492 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: 5, replica: 9 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -924.267808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.267808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.267808 (E_RNA) where: Base-Base interactions energy: -552.431 where: short stacking energy: -225.810 Base-Backbone interact. energy: -0.400 local terms energy: -254.437028 where: bonds (distance) C4'-P energy: -48.858 bonds (distance) P-C4' energy: -45.885 flat angles C4'-P-C4' energy: -47.029 flat angles P-C4'-P energy: -43.256 tors. eta vs tors. theta energy: -69.409 Dist. restrs. and SS energy: -117.000 (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: 79 Temperature: 1.150000 Total energy: -822.428695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.428695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.628695 (E_RNA) where: Base-Base interactions energy: -505.193 where: short stacking energy: -202.017 Base-Backbone interact. energy: -0.679 local terms energy: -251.756105 where: bonds (distance) C4'-P energy: -50.972 bonds (distance) P-C4' energy: -59.683 flat angles C4'-P-C4' energy: -55.158 flat angles P-C4'-P energy: -26.274 tors. eta vs tors. theta energy: -59.669 Dist. restrs. and SS energy: -64.800 (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: 79 Temperature: 1.200000 Total energy: -768.072747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.072747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.472747 (E_RNA) where: Base-Base interactions energy: -445.083 where: short stacking energy: -173.888 Base-Backbone interact. energy: 0.814 local terms energy: -203.203917 where: bonds (distance) C4'-P energy: -51.244 bonds (distance) P-C4' energy: -49.617 flat angles C4'-P-C4' energy: -44.284 flat angles P-C4'-P energy: -30.481 tors. eta vs tors. theta energy: -27.578 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: 3 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -728.248126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.248126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.648126 (E_RNA) where: Base-Base interactions energy: -419.474 where: short stacking energy: -167.882 Base-Backbone interact. energy: 0.206 local terms energy: -188.380733 where: bonds (distance) C4'-P energy: -40.578 bonds (distance) P-C4' energy: -40.253 flat angles C4'-P-C4' energy: -50.124 flat angles P-C4'-P energy: -21.997 tors. eta vs tors. theta energy: -35.429 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: 9, replica: 5 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -692.230983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.230983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.630983 (E_RNA) where: Base-Base interactions energy: -399.395 where: short stacking energy: -170.768 Base-Backbone interact. energy: 0.518 local terms energy: -172.754796 where: bonds (distance) C4'-P energy: -38.312 bonds (distance) P-C4' energy: -28.167 flat angles C4'-P-C4' energy: -45.628 flat angles P-C4'-P energy: -21.940 tors. eta vs tors. theta energy: -38.708 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: 10, replica: 1 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -559.600587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.600587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.600587 (E_RNA) where: Base-Base interactions energy: -323.975 where: short stacking energy: -127.322 Base-Backbone interact. energy: -1.339 local terms energy: -180.286349 where: bonds (distance) C4'-P energy: -48.448 bonds (distance) P-C4' energy: -45.792 flat angles C4'-P-C4' energy: -37.468 flat angles P-C4'-P energy: -22.211 tors. eta vs tors. theta energy: -26.368 Dist. restrs. and SS energy: -54.000 (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: 80 Temperature: 0.900000 Total energy: -1018.087230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.087230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.087230 (E_RNA) where: Base-Base interactions energy: -623.267 where: short stacking energy: -240.405 Base-Backbone interact. energy: -0.667 local terms energy: -286.152774 where: bonds (distance) C4'-P energy: -54.574 bonds (distance) P-C4' energy: -63.745 flat angles C4'-P-C4' energy: -57.172 flat angles P-C4'-P energy: -44.475 tors. eta vs tors. theta energy: -66.187 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: 2, replica: 7 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -1018.903388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.903388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.503388 (E_RNA) where: Base-Base interactions energy: -626.774 where: short stacking energy: -250.327 Base-Backbone interact. energy: -1.853 local terms energy: -267.876748 where: bonds (distance) C4'-P energy: -55.945 bonds (distance) P-C4' energy: -46.821 flat angles C4'-P-C4' energy: -66.161 flat angles P-C4'-P energy: -27.724 tors. eta vs tors. theta energy: -71.227 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: 3, replica: 6 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -977.122908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.122908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.522908 (E_RNA) where: Base-Base interactions energy: -618.859 where: short stacking energy: -254.299 Base-Backbone interact. energy: -1.658 local terms energy: -263.006459 where: bonds (distance) C4'-P energy: -46.895 bonds (distance) P-C4' energy: -53.877 flat angles C4'-P-C4' energy: -60.978 flat angles P-C4'-P energy: -39.027 tors. eta vs tors. theta energy: -62.230 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: 4, replica: 2 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -950.981233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.981233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.381233 (E_RNA) where: Base-Base interactions energy: -568.610 where: short stacking energy: -221.384 Base-Backbone interact. energy: -1.174 local terms energy: -260.597476 where: bonds (distance) C4'-P energy: -54.269 bonds (distance) P-C4' energy: -51.562 flat angles C4'-P-C4' energy: -59.601 flat angles P-C4'-P energy: -32.789 tors. eta vs tors. theta energy: -62.376 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: 5, replica: 9 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -909.084385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.084385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.684385 (E_RNA) where: Base-Base interactions energy: -542.652 where: short stacking energy: -218.143 Base-Backbone interact. energy: -0.668 local terms energy: -243.365027 where: bonds (distance) C4'-P energy: -33.196 bonds (distance) P-C4' energy: -52.351 flat angles C4'-P-C4' energy: -57.464 flat angles P-C4'-P energy: -43.278 tors. eta vs tors. theta energy: -57.075 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: 6, replica: 4 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -819.919563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.919563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.119563 (E_RNA) where: Base-Base interactions energy: -525.216 where: short stacking energy: -215.382 Base-Backbone interact. energy: -0.981 local terms energy: -228.922381 where: bonds (distance) C4'-P energy: -42.770 bonds (distance) P-C4' energy: -49.728 flat angles C4'-P-C4' energy: -47.494 flat angles P-C4'-P energy: -32.634 tors. eta vs tors. theta energy: -56.296 Dist. restrs. and SS energy: -64.800 (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: 80 Temperature: 1.200000 Total energy: -731.842471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.842471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.242471 (E_RNA) where: Base-Base interactions energy: -419.190 where: short stacking energy: -171.916 Base-Backbone interact. energy: 0.706 local terms energy: -192.757864 where: bonds (distance) C4'-P energy: -45.667 bonds (distance) P-C4' energy: -48.886 flat angles C4'-P-C4' energy: -30.264 flat angles P-C4'-P energy: -26.526 tors. eta vs tors. theta energy: -41.415 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: 3 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -821.222929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.222929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.622929 (E_RNA) where: Base-Base interactions energy: -484.427 where: short stacking energy: -199.991 Base-Backbone interact. energy: -1.146 local terms energy: -215.049419 where: bonds (distance) C4'-P energy: -38.003 bonds (distance) P-C4' energy: -45.358 flat angles C4'-P-C4' energy: -52.724 flat angles P-C4'-P energy: -28.740 tors. eta vs tors. theta energy: -50.225 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: 9, replica: 5 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -694.023296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.023296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.023296 (E_RNA) where: Base-Base interactions energy: -391.087 where: short stacking energy: -142.093 Base-Backbone interact. energy: 0.544 local terms energy: -186.480174 where: bonds (distance) C4'-P energy: -52.951 bonds (distance) P-C4' energy: -28.091 flat angles C4'-P-C4' energy: -50.101 flat angles P-C4'-P energy: -22.893 tors. eta vs tors. theta energy: -32.445 Dist. restrs. and SS energy: -117.000 (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: 80 Temperature: 1.350000 Total energy: -565.493639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.493639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.493639 (E_RNA) where: Base-Base interactions energy: -321.175 where: short stacking energy: -141.715 Base-Backbone interact. energy: -2.504 local terms energy: -187.813784 where: bonds (distance) C4'-P energy: -42.824 bonds (distance) P-C4' energy: -47.665 flat angles C4'-P-C4' energy: -48.294 flat angles P-C4'-P energy: -22.403 tors. eta vs tors. theta energy: -26.627 Dist. restrs. and SS energy: -54.000 (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: 81 Temperature: 0.900000 Total energy: -1030.473523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.473523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.473523 (E_RNA) where: Base-Base interactions energy: -658.349 where: short stacking energy: -258.656 Base-Backbone interact. energy: -1.571 local terms energy: -262.553613 where: bonds (distance) C4'-P energy: -46.796 bonds (distance) P-C4' energy: -52.693 flat angles C4'-P-C4' energy: -62.985 flat angles P-C4'-P energy: -39.015 tors. eta vs tors. theta energy: -61.065 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: 2, replica: 7 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -1013.780036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.780036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.180036 (E_RNA) where: Base-Base interactions energy: -619.243 where: short stacking energy: -271.555 Base-Backbone interact. energy: 0.869 local terms energy: -274.806081 where: bonds (distance) C4'-P energy: -48.625 bonds (distance) P-C4' energy: -49.375 flat angles C4'-P-C4' energy: -60.288 flat angles P-C4'-P energy: -41.033 tors. eta vs tors. theta energy: -75.486 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: 3, replica: 6 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -963.911753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.911753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.311753 (E_RNA) where: Base-Base interactions energy: -613.555 where: short stacking energy: -249.931 Base-Backbone interact. energy: 0.728 local terms energy: -257.485242 where: bonds (distance) C4'-P energy: -45.003 bonds (distance) P-C4' energy: -61.228 flat angles C4'-P-C4' energy: -50.115 flat angles P-C4'-P energy: -42.329 tors. eta vs tors. theta energy: -58.811 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: 4, replica: 2 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -935.636880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.636880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.836880 (E_RNA) where: Base-Base interactions energy: -576.516 where: short stacking energy: -227.536 Base-Backbone interact. energy: -3.477 local terms energy: -236.844761 where: bonds (distance) C4'-P energy: -45.857 bonds (distance) P-C4' energy: -46.325 flat angles C4'-P-C4' energy: -55.679 flat angles P-C4'-P energy: -36.822 tors. eta vs tors. theta energy: -52.162 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: 5, replica: 9 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -921.200640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.200640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.800640 (E_RNA) where: Base-Base interactions energy: -551.519 where: short stacking energy: -215.327 Base-Backbone interact. energy: -1.110 local terms energy: -246.171146 where: bonds (distance) C4'-P energy: -49.131 bonds (distance) P-C4' energy: -51.416 flat angles C4'-P-C4' energy: -49.751 flat angles P-C4'-P energy: -35.441 tors. eta vs tors. theta energy: -60.432 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: 6, replica: 4 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -796.739660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.739660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.739660 (E_RNA) where: Base-Base interactions energy: -510.928 where: short stacking energy: -217.120 Base-Backbone interact. energy: 3.373 local terms energy: -226.184172 where: bonds (distance) C4'-P energy: -49.414 bonds (distance) P-C4' energy: -36.668 flat angles C4'-P-C4' energy: -48.280 flat angles P-C4'-P energy: -29.989 tors. eta vs tors. theta energy: -61.832 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: 7, replica: 8 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -762.984479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.984479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.584479 (E_RNA) where: Base-Base interactions energy: -429.909 where: short stacking energy: -176.296 Base-Backbone interact. energy: 0.157 local terms energy: -219.831929 where: bonds (distance) C4'-P energy: -44.525 bonds (distance) P-C4' energy: -51.987 flat angles C4'-P-C4' energy: -45.483 flat angles P-C4'-P energy: -37.120 tors. eta vs tors. theta energy: -40.716 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: 3 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -808.700874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.700874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.100874 (E_RNA) where: Base-Base interactions energy: -466.193 where: short stacking energy: -189.557 Base-Backbone interact. energy: 0.301 local terms energy: -222.209343 where: bonds (distance) C4'-P energy: -42.459 bonds (distance) P-C4' energy: -50.179 flat angles C4'-P-C4' energy: -42.973 flat angles P-C4'-P energy: -27.171 tors. eta vs tors. theta energy: -59.427 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: 9, replica: 5 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -732.502021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.502021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.902021 (E_RNA) where: Base-Base interactions energy: -414.588 where: short stacking energy: -166.192 Base-Backbone interact. energy: 0.019 local terms energy: -197.333591 where: bonds (distance) C4'-P energy: -45.048 bonds (distance) P-C4' energy: -43.920 flat angles C4'-P-C4' energy: -40.744 flat angles P-C4'-P energy: -32.835 tors. eta vs tors. theta energy: -34.786 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: 10, replica: 1 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -572.073481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.073481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.473481 (E_RNA) where: Base-Base interactions energy: -337.583 where: short stacking energy: -146.765 Base-Backbone interact. energy: -0.728 local terms energy: -176.161691 where: bonds (distance) C4'-P energy: -43.831 bonds (distance) P-C4' energy: -27.844 flat angles C4'-P-C4' energy: -42.747 flat angles P-C4'-P energy: -32.929 tors. eta vs tors. theta energy: -28.811 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: 1, replica: 7 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -1026.172067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.172067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.772067 (E_RNA) where: Base-Base interactions energy: -624.584 where: short stacking energy: -255.132 Base-Backbone interact. energy: -2.006 local terms energy: -277.181738 where: bonds (distance) C4'-P energy: -52.912 bonds (distance) P-C4' energy: -53.517 flat angles C4'-P-C4' energy: -60.577 flat angles P-C4'-P energy: -35.958 tors. eta vs tors. theta energy: -74.218 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: 2, replica: 10 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -1025.689599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.689599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.489599 (E_RNA) where: Base-Base interactions energy: -666.254 where: short stacking energy: -257.004 Base-Backbone interact. energy: -2.215 local terms energy: -251.021438 where: bonds (distance) C4'-P energy: -51.052 bonds (distance) P-C4' energy: -51.852 flat angles C4'-P-C4' energy: -48.388 flat angles P-C4'-P energy: -33.629 tors. eta vs tors. theta energy: -66.100 Dist. restrs. and SS energy: -106.200 (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: 82 Temperature: 1.000000 Total energy: -962.898409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.898409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.898409 (E_RNA) where: Base-Base interactions energy: -628.346 where: short stacking energy: -256.641 Base-Backbone interact. energy: 0.088 local terms energy: -244.640234 where: bonds (distance) C4'-P energy: -43.354 bonds (distance) P-C4' energy: -44.451 flat angles C4'-P-C4' energy: -55.730 flat angles P-C4'-P energy: -31.555 tors. eta vs tors. theta energy: -69.550 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: 4, replica: 2 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -935.662041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.662041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.062041 (E_RNA) where: Base-Base interactions energy: -579.409 where: short stacking energy: -225.372 Base-Backbone interact. energy: -1.671 local terms energy: -233.982411 where: bonds (distance) C4'-P energy: -50.808 bonds (distance) P-C4' energy: -40.686 flat angles C4'-P-C4' energy: -54.949 flat angles P-C4'-P energy: -36.097 tors. eta vs tors. theta energy: -51.442 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: 5, replica: 4 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -845.662308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.662308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.062308 (E_RNA) where: Base-Base interactions energy: -548.283 where: short stacking energy: -230.304 Base-Backbone interact. energy: -1.027 local terms energy: -238.751740 where: bonds (distance) C4'-P energy: -49.932 bonds (distance) P-C4' energy: -41.188 flat angles C4'-P-C4' energy: -47.710 flat angles P-C4'-P energy: -35.637 tors. eta vs tors. theta energy: -64.285 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: 6, replica: 9 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -899.122848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.122848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.722848 (E_RNA) where: Base-Base interactions energy: -506.099 where: short stacking energy: -201.814 Base-Backbone interact. energy: -1.586 local terms energy: -269.037881 where: bonds (distance) C4'-P energy: -47.297 bonds (distance) P-C4' energy: -55.376 flat angles C4'-P-C4' energy: -65.678 flat angles P-C4'-P energy: -31.369 tors. eta vs tors. theta energy: -69.318 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: 7, replica: 3 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -883.482160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.482160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.482160 (E_RNA) where: Base-Base interactions energy: -528.775 where: short stacking energy: -214.606 Base-Backbone interact. energy: -1.918 local terms energy: -235.789434 where: bonds (distance) C4'-P energy: -34.409 bonds (distance) P-C4' energy: -50.067 flat angles C4'-P-C4' energy: -46.842 flat angles P-C4'-P energy: -43.258 tors. eta vs tors. theta energy: -61.212 Dist. restrs. and SS energy: -117.000 (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: 82 Temperature: 1.250000 Total energy: -737.453213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.453213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.453213 (E_RNA) where: Base-Base interactions energy: -422.071 where: short stacking energy: -150.446 Base-Backbone interact. energy: -0.671 local terms energy: -197.710902 where: bonds (distance) C4'-P energy: -47.740 bonds (distance) P-C4' energy: -40.520 flat angles C4'-P-C4' energy: -49.190 flat angles P-C4'-P energy: -32.429 tors. eta vs tors. theta energy: -27.832 Dist. restrs. and SS energy: -117.000 (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: 82 Temperature: 1.300000 Total energy: -776.100605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.100605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.500605 (E_RNA) where: Base-Base interactions energy: -450.930 where: short stacking energy: -190.323 Base-Backbone interact. energy: -3.124 local terms energy: -201.446920 where: bonds (distance) C4'-P energy: -36.190 bonds (distance) P-C4' energy: -42.390 flat angles C4'-P-C4' energy: -48.790 flat angles P-C4'-P energy: -31.358 tors. eta vs tors. theta energy: -42.720 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: 10, replica: 1 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -554.091960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.091960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.091960 (E_RNA) where: Base-Base interactions energy: -329.262 where: short stacking energy: -153.004 Base-Backbone interact. energy: -0.012 local terms energy: -170.818196 where: bonds (distance) C4'-P energy: -32.204 bonds (distance) P-C4' energy: -39.773 flat angles C4'-P-C4' energy: -53.369 flat angles P-C4'-P energy: -14.522 tors. eta vs tors. theta energy: -30.950 Dist. restrs. and SS energy: -54.000 (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: 83 Temperature: 0.900000 Total energy: -1024.961639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.961639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.361639 (E_RNA) where: Base-Base interactions energy: -606.215 where: short stacking energy: -252.565 Base-Backbone interact. energy: -0.905 local terms energy: -297.241480 where: bonds (distance) C4'-P energy: -61.774 bonds (distance) P-C4' energy: -60.544 flat angles C4'-P-C4' energy: -56.163 flat angles P-C4'-P energy: -43.343 tors. eta vs tors. theta energy: -75.418 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: 2, replica: 10 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -1028.802583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.802583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.402583 (E_RNA) where: Base-Base interactions energy: -649.308 where: short stacking energy: -239.591 Base-Backbone interact. energy: -0.208 local terms energy: -274.886542 where: bonds (distance) C4'-P energy: -62.183 bonds (distance) P-C4' energy: -56.885 flat angles C4'-P-C4' energy: -53.844 flat angles P-C4'-P energy: -37.630 tors. eta vs tors. theta energy: -64.345 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: 3, replica: 6 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -954.057602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.057602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.057602 (E_RNA) where: Base-Base interactions energy: -593.275 where: short stacking energy: -241.806 Base-Backbone interact. energy: -0.843 local terms energy: -269.938979 where: bonds (distance) C4'-P energy: -60.046 bonds (distance) P-C4' energy: -53.911 flat angles C4'-P-C4' energy: -57.116 flat angles P-C4'-P energy: -34.537 tors. eta vs tors. theta energy: -64.329 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: 4, replica: 2 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -970.011878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.011878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.611878 (E_RNA) where: Base-Base interactions energy: -585.431 where: short stacking energy: -243.265 Base-Backbone interact. energy: 2.957 local terms energy: -265.138024 where: bonds (distance) C4'-P energy: -51.943 bonds (distance) P-C4' energy: -58.041 flat angles C4'-P-C4' energy: -53.508 flat angles P-C4'-P energy: -40.903 tors. eta vs tors. theta energy: -60.743 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: 5, replica: 4 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -866.123546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.123546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.723546 (E_RNA) where: Base-Base interactions energy: -538.952 where: short stacking energy: -239.416 Base-Backbone interact. energy: -0.389 local terms energy: -267.383331 where: bonds (distance) C4'-P energy: -44.801 bonds (distance) P-C4' energy: -52.715 flat angles C4'-P-C4' energy: -61.301 flat angles P-C4'-P energy: -41.768 tors. eta vs tors. theta energy: -66.798 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: 6, replica: 9 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -909.341073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.341073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.341073 (E_RNA) where: Base-Base interactions energy: -540.319 where: short stacking energy: -220.419 Base-Backbone interact. energy: -2.064 local terms energy: -249.958034 where: bonds (distance) C4'-P energy: -46.492 bonds (distance) P-C4' energy: -48.803 flat angles C4'-P-C4' energy: -49.295 flat angles P-C4'-P energy: -40.694 tors. eta vs tors. theta energy: -64.674 Dist. restrs. and SS energy: -117.000 (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: 83 Temperature: 1.200000 Total energy: -854.224095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.224095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.424095 (E_RNA) where: Base-Base interactions energy: -515.932 where: short stacking energy: -231.260 Base-Backbone interact. energy: -0.516 local terms energy: -218.976031 where: bonds (distance) C4'-P energy: -34.513 bonds (distance) P-C4' energy: -36.114 flat angles C4'-P-C4' energy: -39.727 flat angles P-C4'-P energy: -43.971 tors. eta vs tors. theta energy: -64.651 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: 5 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -692.181955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.181955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.381955 (E_RNA) where: Base-Base interactions energy: -384.642 where: short stacking energy: -164.784 Base-Backbone interact. energy: -0.896 local terms energy: -187.843656 where: bonds (distance) C4'-P energy: -46.792 bonds (distance) P-C4' energy: -35.730 flat angles C4'-P-C4' energy: -42.963 flat angles P-C4'-P energy: -31.806 tors. eta vs tors. theta energy: -30.552 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: 9, replica: 8 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -713.839530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.839530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.439530 (E_RNA) where: Base-Base interactions energy: -387.620 where: short stacking energy: -168.402 Base-Backbone interact. energy: 0.542 local terms energy: -204.361742 where: bonds (distance) C4'-P energy: -47.909 bonds (distance) P-C4' energy: -50.646 flat angles C4'-P-C4' energy: -44.515 flat angles P-C4'-P energy: -24.885 tors. eta vs tors. theta energy: -36.406 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: 10, replica: 1 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -567.681558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.681558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.081558 (E_RNA) where: Base-Base interactions energy: -320.345 where: short stacking energy: -157.529 Base-Backbone interact. energy: -1.133 local terms energy: -188.603506 where: bonds (distance) C4'-P energy: -45.298 bonds (distance) P-C4' energy: -44.249 flat angles C4'-P-C4' energy: -52.312 flat angles P-C4'-P energy: -17.578 tors. eta vs tors. theta energy: -29.167 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: 1, replica: 10 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -1039.158043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.158043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.758043 (E_RNA) where: Base-Base interactions energy: -639.424 where: short stacking energy: -254.100 Base-Backbone interact. energy: -0.745 local terms energy: -294.588699 where: bonds (distance) C4'-P energy: -57.611 bonds (distance) P-C4' energy: -64.112 flat angles C4'-P-C4' energy: -62.721 flat angles P-C4'-P energy: -36.497 tors. eta vs tors. theta energy: -73.648 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: 2, replica: 7 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -1005.182140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.182140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.382140 (E_RNA) where: Base-Base interactions energy: -602.824 where: short stacking energy: -259.463 Base-Backbone interact. energy: -0.451 local terms energy: -283.107256 where: bonds (distance) C4'-P energy: -51.784 bonds (distance) P-C4' energy: -61.024 flat angles C4'-P-C4' energy: -62.319 flat angles P-C4'-P energy: -39.010 tors. eta vs tors. theta energy: -68.970 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: 3, replica: 2 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -961.673630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.673630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.073630 (E_RNA) where: Base-Base interactions energy: -580.079 where: short stacking energy: -237.218 Base-Backbone interact. energy: -1.465 local terms energy: -259.529116 where: bonds (distance) C4'-P energy: -53.822 bonds (distance) P-C4' energy: -52.702 flat angles C4'-P-C4' energy: -59.219 flat angles P-C4'-P energy: -42.276 tors. eta vs tors. theta energy: -51.510 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: 4, replica: 6 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -954.568250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.568250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.768250 (E_RNA) where: Base-Base interactions energy: -625.744 where: short stacking energy: -253.763 Base-Backbone interact. energy: -0.394 local terms energy: -236.630244 where: bonds (distance) C4'-P energy: -50.184 bonds (distance) P-C4' energy: -41.786 flat angles C4'-P-C4' energy: -47.193 flat angles P-C4'-P energy: -34.553 tors. eta vs tors. theta energy: -62.914 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: 5, replica: 9 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -938.147648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.147648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.547648 (E_RNA) where: Base-Base interactions energy: -568.438 where: short stacking energy: -220.779 Base-Backbone interact. energy: -0.884 local terms energy: -248.226155 where: bonds (distance) C4'-P energy: -46.869 bonds (distance) P-C4' energy: -52.095 flat angles C4'-P-C4' energy: -47.049 flat angles P-C4'-P energy: -35.938 tors. eta vs tors. theta energy: -66.275 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: 6, replica: 4 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -864.941614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.941614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.141614 (E_RNA) where: Base-Base interactions energy: -536.603 where: short stacking energy: -232.101 Base-Backbone interact. energy: -0.396 local terms energy: -272.142299 where: bonds (distance) C4'-P energy: -54.263 bonds (distance) P-C4' energy: -53.946 flat angles C4'-P-C4' energy: -57.421 flat angles P-C4'-P energy: -41.107 tors. eta vs tors. theta energy: -65.405 Dist. restrs. and SS energy: -55.800 (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: 84 Temperature: 1.200000 Total energy: -852.508169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.508169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.108169 (E_RNA) where: Base-Base interactions energy: -495.551 where: short stacking energy: -212.873 Base-Backbone interact. energy: -0.198 local terms energy: -234.359770 where: bonds (distance) C4'-P energy: -35.414 bonds (distance) P-C4' energy: -56.098 flat angles C4'-P-C4' energy: -53.566 flat angles P-C4'-P energy: -32.586 tors. eta vs tors. theta energy: -56.696 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: 8, replica: 5 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -711.931233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.931233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.531233 (E_RNA) where: Base-Base interactions energy: -399.882 where: short stacking energy: -165.765 Base-Backbone interact. energy: 1.568 local terms energy: -191.217837 where: bonds (distance) C4'-P energy: -47.498 bonds (distance) P-C4' energy: -38.391 flat angles C4'-P-C4' energy: -49.961 flat angles P-C4'-P energy: -26.850 tors. eta vs tors. theta energy: -28.518 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: 9, replica: 8 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -681.371369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.371369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.771369 (E_RNA) where: Base-Base interactions energy: -397.055 where: short stacking energy: -165.205 Base-Backbone interact. energy: 0.296 local terms energy: -164.011976 where: bonds (distance) C4'-P energy: -32.844 bonds (distance) P-C4' energy: -42.312 flat angles C4'-P-C4' energy: -44.770 flat angles P-C4'-P energy: -19.008 tors. eta vs tors. theta energy: -25.077 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: 10, replica: 1 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -546.052393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.052393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.452393 (E_RNA) where: Base-Base interactions energy: -296.542 where: short stacking energy: -134.135 Base-Backbone interact. energy: -1.513 local terms energy: -190.397798 where: bonds (distance) C4'-P energy: -47.359 bonds (distance) P-C4' energy: -37.166 flat angles C4'-P-C4' energy: -48.068 flat angles P-C4'-P energy: -31.995 tors. eta vs tors. theta energy: -25.810 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: 1, replica: 10 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -1033.690879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.690879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.490879 (E_RNA) where: Base-Base interactions energy: -640.459 where: short stacking energy: -254.291 Base-Backbone interact. energy: -1.261 local terms energy: -285.770794 where: bonds (distance) C4'-P energy: -56.381 bonds (distance) P-C4' energy: -61.650 flat angles C4'-P-C4' energy: -54.564 flat angles P-C4'-P energy: -43.030 tors. eta vs tors. theta energy: -70.146 Dist. restrs. and SS energy: -106.200 (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: -1014.369204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.369204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.969204 (E_RNA) where: Base-Base interactions energy: -609.107 where: short stacking energy: -256.138 Base-Backbone interact. energy: -0.383 local terms energy: -282.478895 where: bonds (distance) C4'-P energy: -50.914 bonds (distance) P-C4' energy: -50.418 flat angles C4'-P-C4' energy: -63.725 flat angles P-C4'-P energy: -43.833 tors. eta vs tors. theta energy: -73.589 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: 3, replica: 2 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -982.655359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.655359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.255359 (E_RNA) where: Base-Base interactions energy: -593.568 where: short stacking energy: -250.611 Base-Backbone interact. energy: -2.110 local terms energy: -264.576997 where: bonds (distance) C4'-P energy: -56.816 bonds (distance) P-C4' energy: -50.162 flat angles C4'-P-C4' energy: -61.933 flat angles P-C4'-P energy: -36.569 tors. eta vs tors. theta energy: -59.097 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: 4, replica: 9 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -944.913873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.913873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.313873 (E_RNA) where: Base-Base interactions energy: -569.058 where: short stacking energy: -250.063 Base-Backbone interact. energy: -1.960 local terms energy: -253.295850 where: bonds (distance) C4'-P energy: -47.216 bonds (distance) P-C4' energy: -48.860 flat angles C4'-P-C4' energy: -49.861 flat angles P-C4'-P energy: -37.281 tors. eta vs tors. theta energy: -70.078 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: 5, replica: 6 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -903.795262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.795262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.195262 (E_RNA) where: Base-Base interactions energy: -566.793 where: short stacking energy: -219.387 Base-Backbone interact. energy: 2.256 local terms energy: -245.657618 where: bonds (distance) C4'-P energy: -54.581 bonds (distance) P-C4' energy: -48.294 flat angles C4'-P-C4' energy: -53.317 flat angles P-C4'-P energy: -29.247 tors. eta vs tors. theta energy: -60.218 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: 6, replica: 4 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -802.871689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.871689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.271689 (E_RNA) where: Base-Base interactions energy: -532.034 where: short stacking energy: -204.501 Base-Backbone interact. energy: -1.125 local terms energy: -212.112834 where: bonds (distance) C4'-P energy: -45.837 bonds (distance) P-C4' energy: -41.271 flat angles C4'-P-C4' energy: -41.347 flat angles P-C4'-P energy: -34.373 tors. eta vs tors. theta energy: -49.285 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: 7, replica: 3 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -816.281878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.281878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.881878 (E_RNA) where: Base-Base interactions energy: -478.695 where: short stacking energy: -204.352 Base-Backbone interact. energy: -1.353 local terms energy: -213.834465 where: bonds (distance) C4'-P energy: -50.168 bonds (distance) P-C4' energy: -40.445 flat angles C4'-P-C4' energy: -47.819 flat angles P-C4'-P energy: -25.988 tors. eta vs tors. theta energy: -49.416 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: 8, replica: 8 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -761.199821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.199821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.799821 (E_RNA) where: Base-Base interactions energy: -408.509 where: short stacking energy: -189.684 Base-Backbone interact. energy: -0.817 local terms energy: -229.474391 where: bonds (distance) C4'-P energy: -52.348 bonds (distance) P-C4' energy: -49.003 flat angles C4'-P-C4' energy: -47.335 flat angles P-C4'-P energy: -31.393 tors. eta vs tors. theta energy: -49.395 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: 9, replica: 5 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -646.611892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.611892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.611892 (E_RNA) where: Base-Base interactions energy: -343.332 where: short stacking energy: -146.014 Base-Backbone interact. energy: -0.918 local terms energy: -185.361329 where: bonds (distance) C4'-P energy: -39.993 bonds (distance) P-C4' energy: -56.414 flat angles C4'-P-C4' energy: -40.725 flat angles P-C4'-P energy: -21.609 tors. eta vs tors. theta energy: -26.620 Dist. restrs. and SS energy: -117.000 (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: 85 Temperature: 1.350000 Total energy: -572.063604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.063604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.663604 (E_RNA) where: Base-Base interactions energy: -331.668 where: short stacking energy: -148.811 Base-Backbone interact. energy: -0.052 local terms energy: -189.942789 where: bonds (distance) C4'-P energy: -37.920 bonds (distance) P-C4' energy: -51.148 flat angles C4'-P-C4' energy: -39.617 flat angles P-C4'-P energy: -23.522 tors. eta vs tors. theta energy: -37.736 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: 1, replica: 7 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -1026.431897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.431897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.031897 (E_RNA) where: Base-Base interactions energy: -624.875 where: short stacking energy: -264.153 Base-Backbone interact. energy: 1.980 local terms energy: -281.136632 where: bonds (distance) C4'-P energy: -53.519 bonds (distance) P-C4' energy: -55.512 flat angles C4'-P-C4' energy: -54.010 flat angles P-C4'-P energy: -46.760 tors. eta vs tors. theta energy: -71.336 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: 2, replica: 10 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -1012.008661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.008661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.008661 (E_RNA) where: Base-Base interactions energy: -645.002 where: short stacking energy: -256.088 Base-Backbone interact. energy: -3.342 local terms energy: -255.664788 where: bonds (distance) C4'-P energy: -55.902 bonds (distance) P-C4' energy: -50.814 flat angles C4'-P-C4' energy: -55.177 flat angles P-C4'-P energy: -29.227 tors. eta vs tors. theta energy: -64.544 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: 3, replica: 2 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -969.828309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.828309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.428309 (E_RNA) where: Base-Base interactions energy: -596.199 where: short stacking energy: -246.092 Base-Backbone interact. energy: -1.668 local terms energy: -249.561825 where: bonds (distance) C4'-P energy: -47.346 bonds (distance) P-C4' energy: -46.378 flat angles C4'-P-C4' energy: -56.861 flat angles P-C4'-P energy: -33.801 tors. eta vs tors. theta energy: -65.175 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: 4, replica: 9 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -984.671812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.671812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.271812 (E_RNA) where: Base-Base interactions energy: -596.918 where: short stacking energy: -245.422 Base-Backbone interact. energy: -1.022 local terms energy: -264.331858 where: bonds (distance) C4'-P energy: -49.836 bonds (distance) P-C4' energy: -49.256 flat angles C4'-P-C4' energy: -57.271 flat angles P-C4'-P energy: -37.898 tors. eta vs tors. theta energy: -70.072 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: 5, replica: 6 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -898.540529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.540529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.940529 (E_RNA) where: Base-Base interactions energy: -570.291 where: short stacking energy: -222.657 Base-Backbone interact. energy: -1.011 local terms energy: -233.637662 where: bonds (distance) C4'-P energy: -49.132 bonds (distance) P-C4' energy: -44.630 flat angles C4'-P-C4' energy: -47.083 flat angles P-C4'-P energy: -28.330 tors. eta vs tors. theta energy: -64.463 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: 6, replica: 4 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -817.601123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.601123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.201123 (E_RNA) where: Base-Base interactions energy: -515.974 where: short stacking energy: -215.174 Base-Backbone interact. energy: 1.617 local terms energy: -243.843457 where: bonds (distance) C4'-P energy: -44.398 bonds (distance) P-C4' energy: -51.269 flat angles C4'-P-C4' energy: -52.079 flat angles P-C4'-P energy: -30.785 tors. eta vs tors. theta energy: -65.311 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: 7, replica: 3 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -799.900740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.900740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.900740 (E_RNA) where: Base-Base interactions energy: -470.262 where: short stacking energy: -209.655 Base-Backbone interact. energy: -1.801 local terms energy: -210.837190 where: bonds (distance) C4'-P energy: -46.243 bonds (distance) P-C4' energy: -37.789 flat angles C4'-P-C4' energy: -44.145 flat angles P-C4'-P energy: -25.531 tors. eta vs tors. theta energy: -57.128 Dist. restrs. and SS energy: -117.000 (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: 86 Temperature: 1.250000 Total energy: -740.931852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.931852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.531852 (E_RNA) where: Base-Base interactions energy: -408.426 where: short stacking energy: -172.306 Base-Backbone interact. energy: 1.578 local terms energy: -211.683592 where: bonds (distance) C4'-P energy: -34.889 bonds (distance) P-C4' energy: -47.517 flat angles C4'-P-C4' energy: -50.738 flat angles P-C4'-P energy: -34.562 tors. eta vs tors. theta energy: -43.978 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: 9, replica: 5 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -683.380986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.380986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.580986 (E_RNA) where: Base-Base interactions energy: -366.743 where: short stacking energy: -151.685 Base-Backbone interact. energy: -2.100 local terms energy: -195.738003 where: bonds (distance) C4'-P energy: -47.235 bonds (distance) P-C4' energy: -44.665 flat angles C4'-P-C4' energy: -43.480 flat angles P-C4'-P energy: -34.460 tors. eta vs tors. theta energy: -25.898 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: 10, replica: 1 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -611.717945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.717945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.917945 (E_RNA) where: Base-Base interactions energy: -361.507 where: short stacking energy: -161.517 Base-Backbone interact. energy: -0.284 local terms energy: -194.127160 where: bonds (distance) C4'-P energy: -45.931 bonds (distance) P-C4' energy: -41.494 flat angles C4'-P-C4' energy: -45.680 flat angles P-C4'-P energy: -25.553 tors. eta vs tors. theta energy: -35.469 Dist. restrs. and SS energy: -55.800 (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: 87 Temperature: 0.900000 Total energy: -1045.528933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.528933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.728933 (E_RNA) where: Base-Base interactions energy: -640.760 where: short stacking energy: -258.993 Base-Backbone interact. energy: -0.391 local terms energy: -285.578470 where: bonds (distance) C4'-P energy: -51.979 bonds (distance) P-C4' energy: -59.078 flat angles C4'-P-C4' energy: -61.365 flat angles P-C4'-P energy: -36.872 tors. eta vs tors. theta energy: -76.286 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: 2, replica: 10 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -1019.937610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.937610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.937610 (E_RNA) where: Base-Base interactions energy: -640.580 where: short stacking energy: -251.417 Base-Backbone interact. energy: -3.074 local terms energy: -268.283072 where: bonds (distance) C4'-P energy: -51.114 bonds (distance) P-C4' energy: -45.434 flat angles C4'-P-C4' energy: -54.169 flat angles P-C4'-P energy: -46.321 tors. eta vs tors. theta energy: -71.244 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: 3, replica: 2 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -957.861214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.861214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.261214 (E_RNA) where: Base-Base interactions energy: -582.749 where: short stacking energy: -231.982 Base-Backbone interact. energy: -1.246 local terms energy: -253.265905 where: bonds (distance) C4'-P energy: -54.135 bonds (distance) P-C4' energy: -55.260 flat angles C4'-P-C4' energy: -53.610 flat angles P-C4'-P energy: -38.488 tors. eta vs tors. theta energy: -51.773 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: 4, replica: 9 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -954.905474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.905474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.105474 (E_RNA) where: Base-Base interactions energy: -579.687 where: short stacking energy: -216.534 Base-Backbone interact. energy: -3.201 local terms energy: -253.218243 where: bonds (distance) C4'-P energy: -51.664 bonds (distance) P-C4' energy: -51.090 flat angles C4'-P-C4' energy: -55.010 flat angles P-C4'-P energy: -38.659 tors. eta vs tors. theta energy: -56.795 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: 5, replica: 6 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -889.206440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.206440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.206440 (E_RNA) where: Base-Base interactions energy: -570.032 where: short stacking energy: -216.512 Base-Backbone interact. energy: 1.975 local terms energy: -231.149140 where: bonds (distance) C4'-P energy: -41.105 bonds (distance) P-C4' energy: -50.494 flat angles C4'-P-C4' energy: -53.667 flat angles P-C4'-P energy: -31.652 tors. eta vs tors. theta energy: -54.231 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: 3 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -859.688446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.688446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.288446 (E_RNA) where: Base-Base interactions energy: -498.557 where: short stacking energy: -200.498 Base-Backbone interact. energy: -1.243 local terms energy: -237.488496 where: bonds (distance) C4'-P energy: -49.973 bonds (distance) P-C4' energy: -44.224 flat angles C4'-P-C4' energy: -51.101 flat angles P-C4'-P energy: -40.298 tors. eta vs tors. theta energy: -51.893 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: 7, replica: 4 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -800.404322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.404322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.804322 (E_RNA) where: Base-Base interactions energy: -522.855 where: short stacking energy: -226.027 Base-Backbone interact. energy: -0.661 local terms energy: -219.288648 where: bonds (distance) C4'-P energy: -34.587 bonds (distance) P-C4' energy: -39.052 flat angles C4'-P-C4' energy: -50.553 flat angles P-C4'-P energy: -35.173 tors. eta vs tors. theta energy: -59.925 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: 8 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -726.841501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.841501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.241501 (E_RNA) where: Base-Base interactions energy: -403.460 where: short stacking energy: -168.678 Base-Backbone interact. energy: 2.239 local terms energy: -205.020666 where: bonds (distance) C4'-P energy: -35.320 bonds (distance) P-C4' energy: -44.330 flat angles C4'-P-C4' energy: -59.163 flat angles P-C4'-P energy: -28.551 tors. eta vs tors. theta energy: -37.657 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: 9, replica: 5 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -683.060730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.060730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.460730 (E_RNA) where: Base-Base interactions energy: -367.498 where: short stacking energy: -147.983 Base-Backbone interact. energy: 2.927 local terms energy: -197.890446 where: bonds (distance) C4'-P energy: -56.717 bonds (distance) P-C4' energy: -38.214 flat angles C4'-P-C4' energy: -44.390 flat angles P-C4'-P energy: -32.037 tors. eta vs tors. theta energy: -26.532 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: 10, replica: 1 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -558.089902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.089902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.289902 (E_RNA) where: Base-Base interactions energy: -320.349 where: short stacking energy: -153.249 Base-Backbone interact. energy: -0.288 local terms energy: -181.653328 where: bonds (distance) C4'-P energy: -40.389 bonds (distance) P-C4' energy: -40.303 flat angles C4'-P-C4' energy: -45.675 flat angles P-C4'-P energy: -19.410 tors. eta vs tors. theta energy: -35.876 Dist. restrs. and SS energy: -55.800 (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: 88 Temperature: 0.900000 Total energy: -1028.448842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.448842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.048842 (E_RNA) where: Base-Base interactions energy: -615.217 where: short stacking energy: -256.186 Base-Backbone interact. energy: 0.031 local terms energy: -290.863104 where: bonds (distance) C4'-P energy: -50.945 bonds (distance) P-C4' energy: -64.378 flat angles C4'-P-C4' energy: -61.732 flat angles P-C4'-P energy: -39.902 tors. eta vs tors. theta energy: -73.906 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: 2, replica: 10 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -1006.713393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.713393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.713393 (E_RNA) where: Base-Base interactions energy: -629.791 where: short stacking energy: -232.005 Base-Backbone interact. energy: 1.642 local terms energy: -270.564286 where: bonds (distance) C4'-P energy: -51.147 bonds (distance) P-C4' energy: -56.675 flat angles C4'-P-C4' energy: -58.696 flat angles P-C4'-P energy: -40.560 tors. eta vs tors. theta energy: -63.487 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: 3, replica: 9 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -977.151276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.151276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.351276 (E_RNA) where: Base-Base interactions energy: -579.447 where: short stacking energy: -243.354 Base-Backbone interact. energy: -0.540 local terms energy: -278.363781 where: bonds (distance) C4'-P energy: -55.552 bonds (distance) P-C4' energy: -48.854 flat angles C4'-P-C4' energy: -54.869 flat angles P-C4'-P energy: -41.096 tors. eta vs tors. theta energy: -77.993 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: 4, replica: 2 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -946.355761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.355761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.755761 (E_RNA) where: Base-Base interactions energy: -572.618 where: short stacking energy: -222.109 Base-Backbone interact. energy: -1.149 local terms energy: -251.989311 where: bonds (distance) C4'-P energy: -55.751 bonds (distance) P-C4' energy: -53.275 flat angles C4'-P-C4' energy: -52.915 flat angles P-C4'-P energy: -37.828 tors. eta vs tors. theta energy: -52.221 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: 5, replica: 6 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -911.099877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.099877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.499877 (E_RNA) where: Base-Base interactions energy: -584.262 where: short stacking energy: -226.102 Base-Backbone interact. energy: -1.755 local terms energy: -231.483301 where: bonds (distance) C4'-P energy: -46.913 bonds (distance) P-C4' energy: -39.720 flat angles C4'-P-C4' energy: -53.590 flat angles P-C4'-P energy: -29.185 tors. eta vs tors. theta energy: -62.075 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: 6, replica: 3 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -842.351369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.351369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.551369 (E_RNA) where: Base-Base interactions energy: -502.829 where: short stacking energy: -196.117 Base-Backbone interact. energy: -1.239 local terms energy: -219.483231 where: bonds (distance) C4'-P energy: -39.368 bonds (distance) P-C4' energy: -50.131 flat angles C4'-P-C4' energy: -51.857 flat angles P-C4'-P energy: -27.650 tors. eta vs tors. theta energy: -50.477 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: 4 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -757.174629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.174629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.374629 (E_RNA) where: Base-Base interactions energy: -474.295 where: short stacking energy: -200.309 Base-Backbone interact. energy: -1.287 local terms energy: -225.792531 where: bonds (distance) C4'-P energy: -55.725 bonds (distance) P-C4' energy: -45.038 flat angles C4'-P-C4' energy: -49.355 flat angles P-C4'-P energy: -30.363 tors. eta vs tors. theta energy: -45.312 Dist. restrs. and SS energy: -55.800 (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: 88 Temperature: 1.250000 Total energy: -687.924764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.924764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.324764 (E_RNA) where: Base-Base interactions energy: -385.389 where: short stacking energy: -158.929 Base-Backbone interact. energy: 1.143 local terms energy: -183.078856 where: bonds (distance) C4'-P energy: -36.595 bonds (distance) P-C4' energy: -31.765 flat angles C4'-P-C4' energy: -50.743 flat angles P-C4'-P energy: -34.218 tors. eta vs tors. theta energy: -29.758 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: 9, replica: 5 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -673.239129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.239129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.839129 (E_RNA) where: Base-Base interactions energy: -365.585 where: short stacking energy: -153.496 Base-Backbone interact. energy: 0.998 local terms energy: -186.252255 where: bonds (distance) C4'-P energy: -43.518 bonds (distance) P-C4' energy: -44.903 flat angles C4'-P-C4' energy: -52.880 flat angles P-C4'-P energy: -23.858 tors. eta vs tors. theta energy: -21.092 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: 10, replica: 1 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -537.878966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.878966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.878966 (E_RNA) where: Base-Base interactions energy: -286.191 where: short stacking energy: -127.638 Base-Backbone interact. energy: 1.545 local terms energy: -199.232241 where: bonds (distance) C4'-P energy: -44.737 bonds (distance) P-C4' energy: -51.483 flat angles C4'-P-C4' energy: -50.585 flat angles P-C4'-P energy: -32.493 tors. eta vs tors. theta energy: -19.934 Dist. restrs. and SS energy: -54.000 (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: 89 Temperature: 0.900000 Total energy: -1040.976769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.976769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.576769 (E_RNA) where: Base-Base interactions energy: -637.454 where: short stacking energy: -274.064 Base-Backbone interact. energy: 0.645 local terms energy: -281.768157 where: bonds (distance) C4'-P energy: -54.782 bonds (distance) P-C4' energy: -54.992 flat angles C4'-P-C4' energy: -56.466 flat angles P-C4'-P energy: -34.662 tors. eta vs tors. theta energy: -80.867 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: 2, replica: 9 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -1008.677359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.677359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.277359 (E_RNA) where: Base-Base interactions energy: -601.566 where: short stacking energy: -253.857 Base-Backbone interact. energy: 0.638 local terms energy: -285.348741 where: bonds (distance) C4'-P energy: -49.554 bonds (distance) P-C4' energy: -50.461 flat angles C4'-P-C4' energy: -59.788 flat angles P-C4'-P energy: -50.876 tors. eta vs tors. theta energy: -74.669 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: 3, replica: 10 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -1000.050169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.050169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.050169 (E_RNA) where: Base-Base interactions energy: -619.558 where: short stacking energy: -235.672 Base-Backbone interact. energy: -1.216 local terms energy: -271.275624 where: bonds (distance) C4'-P energy: -49.402 bonds (distance) P-C4' energy: -55.343 flat angles C4'-P-C4' energy: -60.466 flat angles P-C4'-P energy: -40.805 tors. eta vs tors. theta energy: -65.260 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: 4, replica: 2 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -947.494084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.494084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.094084 (E_RNA) where: Base-Base interactions energy: -574.968 where: short stacking energy: -231.896 Base-Backbone interact. energy: -2.119 local terms energy: -248.007623 where: bonds (distance) C4'-P energy: -43.577 bonds (distance) P-C4' energy: -60.669 flat angles C4'-P-C4' energy: -59.470 flat angles P-C4'-P energy: -34.461 tors. eta vs tors. theta energy: -49.831 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: 5, replica: 6 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -893.861442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.861442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.461442 (E_RNA) where: Base-Base interactions energy: -589.615 where: short stacking energy: -223.251 Base-Backbone interact. energy: 7.957 local terms energy: -225.803451 where: bonds (distance) C4'-P energy: -37.591 bonds (distance) P-C4' energy: -32.515 flat angles C4'-P-C4' energy: -60.863 flat angles P-C4'-P energy: -38.421 tors. eta vs tors. theta energy: -56.413 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: 6, replica: 3 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -860.484357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.484357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.084357 (E_RNA) where: Base-Base interactions energy: -506.995 where: short stacking energy: -221.823 Base-Backbone interact. energy: -0.270 local terms energy: -230.819634 where: bonds (distance) C4'-P energy: -44.202 bonds (distance) P-C4' energy: -45.611 flat angles C4'-P-C4' energy: -47.911 flat angles P-C4'-P energy: -24.493 tors. eta vs tors. theta energy: -68.603 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: 7, replica: 4 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -785.833601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.833601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.033601 (E_RNA) where: Base-Base interactions energy: -512.122 where: short stacking energy: -210.737 Base-Backbone interact. energy: 2.504 local terms energy: -220.415799 where: bonds (distance) C4'-P energy: -38.015 bonds (distance) P-C4' energy: -46.370 flat angles C4'-P-C4' energy: -47.964 flat angles P-C4'-P energy: -28.314 tors. eta vs tors. theta energy: -59.754 Dist. restrs. and SS energy: -55.800 (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: 89 Temperature: 1.250000 Total energy: -701.979823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.979823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.579823 (E_RNA) where: Base-Base interactions energy: -378.991 where: short stacking energy: -169.354 Base-Backbone interact. energy: -0.449 local terms energy: -200.139548 where: bonds (distance) C4'-P energy: -47.285 bonds (distance) P-C4' energy: -45.822 flat angles C4'-P-C4' energy: -43.846 flat angles P-C4'-P energy: -22.597 tors. eta vs tors. theta energy: -40.589 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: 9, replica: 5 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -687.962124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.962124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.362124 (E_RNA) where: Base-Base interactions energy: -379.364 where: short stacking energy: -167.510 Base-Backbone interact. energy: 2.061 local terms energy: -190.059365 where: bonds (distance) C4'-P energy: -35.991 bonds (distance) P-C4' energy: -40.555 flat angles C4'-P-C4' energy: -46.498 flat angles P-C4'-P energy: -32.152 tors. eta vs tors. theta energy: -34.863 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: 10, replica: 1 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -537.249989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.249989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.449989 (E_RNA) where: Base-Base interactions energy: -278.180 where: short stacking energy: -120.308 Base-Backbone interact. energy: -1.573 local terms energy: -192.697026 where: bonds (distance) C4'-P energy: -40.132 bonds (distance) P-C4' energy: -57.912 flat angles C4'-P-C4' energy: -49.856 flat angles P-C4'-P energy: -24.369 tors. eta vs tors. theta energy: -20.427 Dist. restrs. and SS energy: -64.800 (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: 90 Temperature: 0.900000 Total energy: -1049.506330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.506330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.906330 (E_RNA) where: Base-Base interactions energy: -650.471 where: short stacking energy: -282.149 Base-Backbone interact. energy: -2.035 local terms energy: -276.400168 where: bonds (distance) C4'-P energy: -46.589 bonds (distance) P-C4' energy: -51.992 flat angles C4'-P-C4' energy: -61.605 flat angles P-C4'-P energy: -37.575 tors. eta vs tors. theta energy: -78.639 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: 2, replica: 9 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -1020.458290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.458290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.058290 (E_RNA) where: Base-Base interactions energy: -608.255 where: short stacking energy: -268.155 Base-Backbone interact. energy: -1.989 local terms energy: -287.815070 where: bonds (distance) C4'-P energy: -54.247 bonds (distance) P-C4' energy: -53.602 flat angles C4'-P-C4' energy: -61.796 flat angles P-C4'-P energy: -36.851 tors. eta vs tors. theta energy: -81.319 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: 3, replica: 10 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -989.647460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.647460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.647460 (E_RNA) where: Base-Base interactions energy: -617.682 where: short stacking energy: -236.607 Base-Backbone interact. energy: -0.603 local terms energy: -263.361921 where: bonds (distance) C4'-P energy: -58.522 bonds (distance) P-C4' energy: -46.207 flat angles C4'-P-C4' energy: -52.861 flat angles P-C4'-P energy: -40.621 tors. eta vs tors. theta energy: -65.151 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: 4, replica: 2 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -941.774168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.774168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.374168 (E_RNA) where: Base-Base interactions energy: -581.376 where: short stacking energy: -221.643 Base-Backbone interact. energy: 0.677 local terms energy: -238.675014 where: bonds (distance) C4'-P energy: -42.142 bonds (distance) P-C4' energy: -52.783 flat angles C4'-P-C4' energy: -58.526 flat angles P-C4'-P energy: -37.614 tors. eta vs tors. theta energy: -47.610 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: 5, replica: 3 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -904.116586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.116586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.316586 (E_RNA) where: Base-Base interactions energy: -530.635 where: short stacking energy: -228.822 Base-Backbone interact. energy: -0.731 local terms energy: -253.950641 where: bonds (distance) C4'-P energy: -47.964 bonds (distance) P-C4' energy: -43.025 flat angles C4'-P-C4' energy: -63.739 flat angles P-C4'-P energy: -33.987 tors. eta vs tors. theta energy: -65.236 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: 6, replica: 6 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -896.995639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.995639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.395639 (E_RNA) where: Base-Base interactions energy: -567.564 where: short stacking energy: -218.028 Base-Backbone interact. energy: -1.378 local terms energy: -243.453582 where: bonds (distance) C4'-P energy: -42.637 bonds (distance) P-C4' energy: -52.263 flat angles C4'-P-C4' energy: -53.671 flat angles P-C4'-P energy: -31.420 tors. eta vs tors. theta energy: -63.464 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: 7, replica: 4 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -787.752153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.752153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.352153 (E_RNA) where: Base-Base interactions energy: -501.047 where: short stacking energy: -201.894 Base-Backbone interact. energy: 0.468 local terms energy: -227.772395 where: bonds (distance) C4'-P energy: -38.049 bonds (distance) P-C4' energy: -52.449 flat angles C4'-P-C4' energy: -53.024 flat angles P-C4'-P energy: -23.790 tors. eta vs tors. theta energy: -60.461 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: 8, replica: 8 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -701.061460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.061460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.661460 (E_RNA) where: Base-Base interactions energy: -366.447 where: short stacking energy: -153.955 Base-Backbone interact. energy: -0.740 local terms energy: -211.474678 where: bonds (distance) C4'-P energy: -49.138 bonds (distance) P-C4' energy: -48.341 flat angles C4'-P-C4' energy: -42.562 flat angles P-C4'-P energy: -35.202 tors. eta vs tors. theta energy: -36.232 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: 9, replica: 5 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -671.604965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.604965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.804965 (E_RNA) where: Base-Base interactions energy: -374.510 where: short stacking energy: -146.189 Base-Backbone interact. energy: -1.087 local terms energy: -177.207344 where: bonds (distance) C4'-P energy: -36.216 bonds (distance) P-C4' energy: -47.825 flat angles C4'-P-C4' energy: -49.532 flat angles P-C4'-P energy: -19.432 tors. eta vs tors. theta energy: -24.202 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: 10, replica: 1 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -636.372285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.372285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.772285 (E_RNA) where: Base-Base interactions energy: -366.143 where: short stacking energy: -155.982 Base-Backbone interact. energy: 0.234 local terms energy: -185.863812 where: bonds (distance) C4'-P energy: -41.400 bonds (distance) P-C4' energy: -34.810 flat angles C4'-P-C4' energy: -48.627 flat angles P-C4'-P energy: -29.875 tors. eta vs tors. theta energy: -31.152 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: 1, replica: 7 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -1040.671185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.671185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.271185 (E_RNA) where: Base-Base interactions energy: -619.953 where: short stacking energy: -261.553 Base-Backbone interact. energy: -1.622 local terms energy: -296.695812 where: bonds (distance) C4'-P energy: -52.935 bonds (distance) P-C4' energy: -52.193 flat angles C4'-P-C4' energy: -64.253 flat angles P-C4'-P energy: -44.056 tors. eta vs tors. theta energy: -83.259 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: 2, replica: 9 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -1034.825451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.825451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.425451 (E_RNA) where: Base-Base interactions energy: -607.590 where: short stacking energy: -272.518 Base-Backbone interact. energy: 0.859 local terms energy: -305.694997 where: bonds (distance) C4'-P energy: -56.243 bonds (distance) P-C4' energy: -58.207 flat angles C4'-P-C4' energy: -62.135 flat angles P-C4'-P energy: -46.560 tors. eta vs tors. theta energy: -82.550 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: 3, replica: 10 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -994.532919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.532919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.532919 (E_RNA) where: Base-Base interactions energy: -620.563 where: short stacking energy: -251.462 Base-Backbone interact. energy: -1.233 local terms energy: -264.737150 where: bonds (distance) C4'-P energy: -59.469 bonds (distance) P-C4' energy: -42.356 flat angles C4'-P-C4' energy: -59.464 flat angles P-C4'-P energy: -29.749 tors. eta vs tors. theta energy: -73.698 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: 4, replica: 3 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -945.057250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.057250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.457250 (E_RNA) where: Base-Base interactions energy: -551.881 where: short stacking energy: -234.764 Base-Backbone interact. energy: -1.076 local terms energy: -271.500177 where: bonds (distance) C4'-P energy: -48.963 bonds (distance) P-C4' energy: -50.536 flat angles C4'-P-C4' energy: -56.476 flat angles P-C4'-P energy: -41.727 tors. eta vs tors. theta energy: -73.798 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: 5, replica: 2 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -927.856928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.856928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.056928 (E_RNA) where: Base-Base interactions energy: -563.246 where: short stacking energy: -232.711 Base-Backbone interact. energy: 1.016 local terms energy: -246.827061 where: bonds (distance) C4'-P energy: -49.609 bonds (distance) P-C4' energy: -54.666 flat angles C4'-P-C4' energy: -55.856 flat angles P-C4'-P energy: -32.021 tors. eta vs tors. theta energy: -54.675 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: 6, replica: 6 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -872.904914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.904914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.304914 (E_RNA) where: Base-Base interactions energy: -554.270 where: short stacking energy: -199.189 Base-Backbone interact. energy: -0.301 local terms energy: -224.734752 where: bonds (distance) C4'-P energy: -40.582 bonds (distance) P-C4' energy: -44.549 flat angles C4'-P-C4' energy: -56.890 flat angles P-C4'-P energy: -36.915 tors. eta vs tors. theta energy: -45.799 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: 7, replica: 4 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -782.976381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.976381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.376381 (E_RNA) where: Base-Base interactions energy: -496.393 where: short stacking energy: -213.544 Base-Backbone interact. energy: -0.838 local terms energy: -228.145310 where: bonds (distance) C4'-P energy: -49.794 bonds (distance) P-C4' energy: -46.780 flat angles C4'-P-C4' energy: -48.079 flat angles P-C4'-P energy: -28.925 tors. eta vs tors. theta energy: -54.567 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: 8 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -684.881634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.881634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.281634 (E_RNA) where: Base-Base interactions energy: -374.532 where: short stacking energy: -143.132 Base-Backbone interact. energy: 0.010 local terms energy: -189.758734 where: bonds (distance) C4'-P energy: -43.810 bonds (distance) P-C4' energy: -44.434 flat angles C4'-P-C4' energy: -46.859 flat angles P-C4'-P energy: -26.514 tors. eta vs tors. theta energy: -28.142 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: 9, replica: 5 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -693.247019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.247019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.647019 (E_RNA) where: Base-Base interactions energy: -364.734 where: short stacking energy: -156.410 Base-Backbone interact. energy: 1.252 local terms energy: -209.165106 where: bonds (distance) C4'-P energy: -47.184 bonds (distance) P-C4' energy: -47.034 flat angles C4'-P-C4' energy: -41.436 flat angles P-C4'-P energy: -37.855 tors. eta vs tors. theta energy: -35.656 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: 10, replica: 1 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -626.551079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.551079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.951079 (E_RNA) where: Base-Base interactions energy: -347.545 where: short stacking energy: -146.568 Base-Backbone interact. energy: -0.748 local terms energy: -193.658147 where: bonds (distance) C4'-P energy: -44.521 bonds (distance) P-C4' energy: -48.950 flat angles C4'-P-C4' energy: -51.681 flat angles P-C4'-P energy: -25.153 tors. eta vs tors. theta energy: -23.352 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: 1, replica: 9 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -1031.223511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.223511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.623511 (E_RNA) where: Base-Base interactions energy: -603.750 where: short stacking energy: -255.982 Base-Backbone interact. energy: -0.350 local terms energy: -306.523794 where: bonds (distance) C4'-P energy: -56.578 bonds (distance) P-C4' energy: -59.285 flat angles C4'-P-C4' energy: -68.351 flat angles P-C4'-P energy: -40.790 tors. eta vs tors. theta energy: -81.519 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: 2, replica: 7 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -1012.325444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.325444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.525444 (E_RNA) where: Base-Base interactions energy: -607.569 where: short stacking energy: -247.067 Base-Backbone interact. energy: -1.811 local terms energy: -284.145130 where: bonds (distance) C4'-P energy: -54.629 bonds (distance) P-C4' energy: -54.776 flat angles C4'-P-C4' energy: -59.135 flat angles P-C4'-P energy: -40.254 tors. eta vs tors. theta energy: -75.352 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: 3, replica: 10 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -979.634482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.634482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.634482 (E_RNA) where: Base-Base interactions energy: -613.647 where: short stacking energy: -254.029 Base-Backbone interact. energy: -0.204 local terms energy: -257.783639 where: bonds (distance) C4'-P energy: -50.549 bonds (distance) P-C4' energy: -44.492 flat angles C4'-P-C4' energy: -57.249 flat angles P-C4'-P energy: -35.538 tors. eta vs tors. theta energy: -69.955 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: 4, replica: 3 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -940.929718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.929718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.529718 (E_RNA) where: Base-Base interactions energy: -553.651 where: short stacking energy: -221.995 Base-Backbone interact. energy: -0.914 local terms energy: -263.964647 where: bonds (distance) C4'-P energy: -57.505 bonds (distance) P-C4' energy: -48.436 flat angles C4'-P-C4' energy: -57.470 flat angles P-C4'-P energy: -35.106 tors. eta vs tors. theta energy: -65.449 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: 5, replica: 2 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -893.042910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.042910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.442910 (E_RNA) where: Base-Base interactions energy: -537.263 where: short stacking energy: -228.155 Base-Backbone interact. energy: -0.907 local terms energy: -234.272602 where: bonds (distance) C4'-P energy: -45.799 bonds (distance) P-C4' energy: -56.033 flat angles C4'-P-C4' energy: -53.139 flat angles P-C4'-P energy: -28.262 tors. eta vs tors. theta energy: -51.040 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: 6, replica: 6 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -871.404855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.404855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.804855 (E_RNA) where: Base-Base interactions energy: -526.095 where: short stacking energy: -204.347 Base-Backbone interact. energy: 3.740 local terms energy: -255.449968 where: bonds (distance) C4'-P energy: -55.289 bonds (distance) P-C4' energy: -50.833 flat angles C4'-P-C4' energy: -59.474 flat angles P-C4'-P energy: -26.799 tors. eta vs tors. theta energy: -63.056 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: 7, replica: 8 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -728.609699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.609699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.209699 (E_RNA) where: Base-Base interactions energy: -375.614 where: short stacking energy: -154.279 Base-Backbone interact. energy: 0.817 local terms energy: -231.412263 where: bonds (distance) C4'-P energy: -51.927 bonds (distance) P-C4' energy: -51.052 flat angles C4'-P-C4' energy: -51.511 flat angles P-C4'-P energy: -39.247 tors. eta vs tors. theta energy: -37.674 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: 8, replica: 4 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -744.683441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.683441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.883441 (E_RNA) where: Base-Base interactions energy: -483.721 where: short stacking energy: -201.318 Base-Backbone interact. energy: -1.360 local terms energy: -203.802941 where: bonds (distance) C4'-P energy: -35.035 bonds (distance) P-C4' energy: -39.337 flat angles C4'-P-C4' energy: -42.882 flat angles P-C4'-P energy: -32.353 tors. eta vs tors. theta energy: -54.197 Dist. restrs. and SS energy: -55.800 (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: 92 Temperature: 1.300000 Total energy: -710.267237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.267237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.067237 (E_RNA) where: Base-Base interactions energy: -384.659 where: short stacking energy: -176.507 Base-Backbone interact. energy: 2.425 local terms energy: -212.833238 where: bonds (distance) C4'-P energy: -39.242 bonds (distance) P-C4' energy: -57.068 flat angles C4'-P-C4' energy: -45.843 flat angles P-C4'-P energy: -28.461 tors. eta vs tors. theta energy: -42.219 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: 10, replica: 1 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -595.208441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.208441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.408441 (E_RNA) where: Base-Base interactions energy: -334.467 where: short stacking energy: -138.970 Base-Backbone interact. energy: -0.553 local terms energy: -186.388928 where: bonds (distance) C4'-P energy: -43.976 bonds (distance) P-C4' energy: -51.335 flat angles C4'-P-C4' energy: -35.474 flat angles P-C4'-P energy: -26.617 tors. eta vs tors. theta energy: -28.987 Dist. restrs. and SS energy: -73.800 (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: 93 Temperature: 0.900000 Total energy: -1041.101077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.101077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.701077 (E_RNA) where: Base-Base interactions energy: -622.503 where: short stacking energy: -256.310 Base-Backbone interact. energy: -0.446 local terms energy: -295.751755 where: bonds (distance) C4'-P energy: -56.215 bonds (distance) P-C4' energy: -54.500 flat angles C4'-P-C4' energy: -65.391 flat angles P-C4'-P energy: -43.533 tors. eta vs tors. theta energy: -76.112 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: 2, replica: 7 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -1022.586136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.586136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.786136 (E_RNA) where: Base-Base interactions energy: -599.670 where: short stacking energy: -255.872 Base-Backbone interact. energy: -0.324 local terms energy: -303.792380 where: bonds (distance) C4'-P energy: -58.167 bonds (distance) P-C4' energy: -64.315 flat angles C4'-P-C4' energy: -65.084 flat angles P-C4'-P energy: -40.828 tors. eta vs tors. theta energy: -75.398 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: 3, replica: 10 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -955.113499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.113499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.913499 (E_RNA) where: Base-Base interactions energy: -580.605 where: short stacking energy: -229.798 Base-Backbone interact. energy: -2.825 local terms energy: -265.483863 where: bonds (distance) C4'-P energy: -50.208 bonds (distance) P-C4' energy: -50.189 flat angles C4'-P-C4' energy: -54.786 flat angles P-C4'-P energy: -39.308 tors. eta vs tors. theta energy: -70.992 Dist. restrs. and SS energy: -106.200 (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: 93 Temperature: 1.050000 Total energy: -925.806203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.806203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.406203 (E_RNA) where: Base-Base interactions energy: -548.229 where: short stacking energy: -227.297 Base-Backbone interact. energy: 0.162 local terms energy: -255.339288 where: bonds (distance) C4'-P energy: -44.978 bonds (distance) P-C4' energy: -54.643 flat angles C4'-P-C4' energy: -50.981 flat angles P-C4'-P energy: -45.969 tors. eta vs tors. theta energy: -58.768 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: 5, replica: 2 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -910.622504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.622504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.222504 (E_RNA) where: Base-Base interactions energy: -557.837 where: short stacking energy: -218.903 Base-Backbone interact. energy: -1.017 local terms energy: -229.368805 where: bonds (distance) C4'-P energy: -49.205 bonds (distance) P-C4' energy: -39.938 flat angles C4'-P-C4' energy: -50.597 flat angles P-C4'-P energy: -36.346 tors. eta vs tors. theta energy: -53.282 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: 6, replica: 6 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -886.420402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.420402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.620402 (E_RNA) where: Base-Base interactions energy: -545.013 where: short stacking energy: -214.724 Base-Backbone interact. energy: -1.094 local terms energy: -248.513276 where: bonds (distance) C4'-P energy: -54.588 bonds (distance) P-C4' energy: -47.614 flat angles C4'-P-C4' energy: -56.385 flat angles P-C4'-P energy: -32.323 tors. eta vs tors. theta energy: -57.604 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: 7, replica: 8 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -764.237057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.237057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.837057 (E_RNA) where: Base-Base interactions energy: -424.868 where: short stacking energy: -199.626 Base-Backbone interact. energy: 0.737 local terms energy: -217.706322 where: bonds (distance) C4'-P energy: -40.426 bonds (distance) P-C4' energy: -49.996 flat angles C4'-P-C4' energy: -50.329 flat angles P-C4'-P energy: -27.540 tors. eta vs tors. theta energy: -49.416 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: 8, replica: 4 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -681.870040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.870040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.270040 (E_RNA) where: Base-Base interactions energy: -418.092 where: short stacking energy: -182.996 Base-Backbone interact. energy: -0.825 local terms energy: -205.352957 where: bonds (distance) C4'-P energy: -45.880 bonds (distance) P-C4' energy: -50.106 flat angles C4'-P-C4' energy: -45.250 flat angles P-C4'-P energy: -15.847 tors. eta vs tors. theta energy: -48.270 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: 9, replica: 5 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -722.448268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.448268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.448268 (E_RNA) where: Base-Base interactions energy: -416.849 where: short stacking energy: -171.860 Base-Backbone interact. energy: -1.758 local terms energy: -186.840736 where: bonds (distance) C4'-P energy: -31.790 bonds (distance) P-C4' energy: -38.031 flat angles C4'-P-C4' energy: -51.478 flat angles P-C4'-P energy: -31.262 tors. eta vs tors. theta energy: -34.280 Dist. restrs. and SS energy: -117.000 (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: 93 Temperature: 1.350000 Total energy: -527.821147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.821147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.221147 (E_RNA) where: Base-Base interactions energy: -299.037 where: short stacking energy: -137.850 Base-Backbone interact. energy: 3.757 local terms energy: -174.941420 where: bonds (distance) C4'-P energy: -40.842 bonds (distance) P-C4' energy: -42.870 flat angles C4'-P-C4' energy: -43.036 flat angles P-C4'-P energy: -24.747 tors. eta vs tors. theta energy: -23.446 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: 1, replica: 9 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -1035.417172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.417172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.817172 (E_RNA) where: Base-Base interactions energy: -638.294 where: short stacking energy: -267.762 Base-Backbone interact. energy: -0.842 local terms energy: -275.681271 where: bonds (distance) C4'-P energy: -49.340 bonds (distance) P-C4' energy: -48.658 flat angles C4'-P-C4' energy: -60.686 flat angles P-C4'-P energy: -40.787 tors. eta vs tors. theta energy: -76.211 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: 2, replica: 7 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -1031.431408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.431408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.831408 (E_RNA) where: Base-Base interactions energy: -631.348 where: short stacking energy: -250.694 Base-Backbone interact. energy: -1.166 local terms energy: -278.317088 where: bonds (distance) C4'-P energy: -56.787 bonds (distance) P-C4' energy: -48.794 flat angles C4'-P-C4' energy: -59.600 flat angles P-C4'-P energy: -34.911 tors. eta vs tors. theta energy: -78.225 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: 3, replica: 10 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -944.588381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.588381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.388381 (E_RNA) where: Base-Base interactions energy: -576.152 where: short stacking energy: -221.500 Base-Backbone interact. energy: -1.363 local terms energy: -260.873362 where: bonds (distance) C4'-P energy: -55.661 bonds (distance) P-C4' energy: -57.034 flat angles C4'-P-C4' energy: -51.112 flat angles P-C4'-P energy: -36.894 tors. eta vs tors. theta energy: -60.173 Dist. restrs. and SS energy: -106.200 (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: 94 Temperature: 1.050000 Total energy: -926.870077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.870077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.270077 (E_RNA) where: Base-Base interactions energy: -551.252 where: short stacking energy: -235.124 Base-Backbone interact. energy: 1.179 local terms energy: -256.197047 where: bonds (distance) C4'-P energy: -47.624 bonds (distance) P-C4' energy: -43.971 flat angles C4'-P-C4' energy: -57.326 flat angles P-C4'-P energy: -35.668 tors. eta vs tors. theta energy: -71.608 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: 5, replica: 2 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -920.626741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.626741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.026741 (E_RNA) where: Base-Base interactions energy: -548.789 where: short stacking energy: -230.055 Base-Backbone interact. energy: -3.096 local terms energy: -248.141838 where: bonds (distance) C4'-P energy: -53.220 bonds (distance) P-C4' energy: -53.908 flat angles C4'-P-C4' energy: -52.255 flat angles P-C4'-P energy: -33.672 tors. eta vs tors. theta energy: -55.087 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: 6, replica: 6 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -834.949115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.949115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.349115 (E_RNA) where: Base-Base interactions energy: -495.807 where: short stacking energy: -191.489 Base-Backbone interact. energy: 0.383 local terms energy: -245.924583 where: bonds (distance) C4'-P energy: -53.782 bonds (distance) P-C4' energy: -53.736 flat angles C4'-P-C4' energy: -52.204 flat angles P-C4'-P energy: -35.934 tors. eta vs tors. theta energy: -50.268 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: 7, replica: 8 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -768.272158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.272158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.672158 (E_RNA) where: Base-Base interactions energy: -417.624 where: short stacking energy: -178.867 Base-Backbone interact. energy: -0.073 local terms energy: -229.974519 where: bonds (distance) C4'-P energy: -47.068 bonds (distance) P-C4' energy: -59.009 flat angles C4'-P-C4' energy: -51.840 flat angles P-C4'-P energy: -29.270 tors. eta vs tors. theta energy: -42.788 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: 4 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -668.041570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.041570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.441570 (E_RNA) where: Base-Base interactions energy: -396.891 where: short stacking energy: -185.887 Base-Backbone interact. energy: 0.697 local terms energy: -214.247682 where: bonds (distance) C4'-P energy: -32.533 bonds (distance) P-C4' energy: -55.092 flat angles C4'-P-C4' energy: -55.815 flat angles P-C4'-P energy: -30.493 tors. eta vs tors. theta energy: -40.315 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: 9, replica: 5 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -706.357020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.357020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.757020 (E_RNA) where: Base-Base interactions energy: -379.314 where: short stacking energy: -160.534 Base-Backbone interact. energy: -1.065 local terms energy: -205.378143 where: bonds (distance) C4'-P energy: -53.862 bonds (distance) P-C4' energy: -52.031 flat angles C4'-P-C4' energy: -50.036 flat angles P-C4'-P energy: -16.851 tors. eta vs tors. theta energy: -32.598 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: 10, replica: 1 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -528.698305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.698305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.098305 (E_RNA) where: Base-Base interactions energy: -292.579 where: short stacking energy: -132.445 Base-Backbone interact. energy: 0.076 local terms energy: -178.594896 where: bonds (distance) C4'-P energy: -47.975 bonds (distance) P-C4' energy: -32.100 flat angles C4'-P-C4' energy: -48.239 flat angles P-C4'-P energy: -25.045 tors. eta vs tors. theta energy: -25.235 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: 1, replica: 9 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -1035.546890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.546890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.746890 (E_RNA) where: Base-Base interactions energy: -621.645 where: short stacking energy: -261.525 Base-Backbone interact. energy: 0.442 local terms energy: -295.544369 where: bonds (distance) C4'-P energy: -60.343 bonds (distance) P-C4' energy: -53.826 flat angles C4'-P-C4' energy: -60.654 flat angles P-C4'-P energy: -42.799 tors. eta vs tors. theta energy: -77.922 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: 2, replica: 7 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -1042.732536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.732536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.932536 (E_RNA) where: Base-Base interactions energy: -642.641 where: short stacking energy: -268.580 Base-Backbone interact. energy: 0.589 local terms energy: -281.880682 where: bonds (distance) C4'-P energy: -54.920 bonds (distance) P-C4' energy: -54.424 flat angles C4'-P-C4' energy: -64.362 flat angles P-C4'-P energy: -41.560 tors. eta vs tors. theta energy: -66.615 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: 3, replica: 10 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -945.216205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.216205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.016205 (E_RNA) where: Base-Base interactions energy: -593.646 where: short stacking energy: -235.778 Base-Backbone interact. energy: -2.017 local terms energy: -243.353603 where: bonds (distance) C4'-P energy: -40.492 bonds (distance) P-C4' energy: -53.887 flat angles C4'-P-C4' energy: -55.560 flat angles P-C4'-P energy: -37.069 tors. eta vs tors. theta energy: -56.345 Dist. restrs. and SS energy: -106.200 (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: 95 Temperature: 1.050000 Total energy: -936.448554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.448554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.048554 (E_RNA) where: Base-Base interactions energy: -551.321 where: short stacking energy: -242.602 Base-Backbone interact. energy: 2.377 local terms energy: -265.104571 where: bonds (distance) C4'-P energy: -51.839 bonds (distance) P-C4' energy: -43.836 flat angles C4'-P-C4' energy: -59.041 flat angles P-C4'-P energy: -39.863 tors. eta vs tors. theta energy: -70.526 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: 5, replica: 2 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -934.236803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.236803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.436803 (E_RNA) where: Base-Base interactions energy: -566.037 where: short stacking energy: -212.550 Base-Backbone interact. energy: -1.255 local terms energy: -248.144271 where: bonds (distance) C4'-P energy: -50.024 bonds (distance) P-C4' energy: -57.416 flat angles C4'-P-C4' energy: -53.578 flat angles P-C4'-P energy: -31.038 tors. eta vs tors. theta energy: -56.089 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: 6, replica: 6 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -810.101949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.101949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.501949 (E_RNA) where: Base-Base interactions energy: -504.630 where: short stacking energy: -199.407 Base-Backbone interact. energy: 0.546 local terms energy: -212.418143 where: bonds (distance) C4'-P energy: -32.386 bonds (distance) P-C4' energy: -46.900 flat angles C4'-P-C4' energy: -50.344 flat angles P-C4'-P energy: -38.594 tors. eta vs tors. theta energy: -44.193 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: 7, replica: 8 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -747.515947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.515947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.915947 (E_RNA) where: Base-Base interactions energy: -408.433 where: short stacking energy: -169.431 Base-Backbone interact. energy: -0.160 local terms energy: -218.322583 where: bonds (distance) C4'-P energy: -46.545 bonds (distance) P-C4' energy: -49.767 flat angles C4'-P-C4' energy: -49.189 flat angles P-C4'-P energy: -35.739 tors. eta vs tors. theta energy: -37.082 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: 5 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -724.887633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.887633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.487633 (E_RNA) where: Base-Base interactions energy: -388.312 where: short stacking energy: -160.851 Base-Backbone interact. energy: -2.676 local terms energy: -211.499661 where: bonds (distance) C4'-P energy: -51.479 bonds (distance) P-C4' energy: -56.569 flat angles C4'-P-C4' energy: -50.801 flat angles P-C4'-P energy: -21.493 tors. eta vs tors. theta energy: -31.157 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: 9, replica: 4 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -575.012274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.012274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.412274 (E_RNA) where: Base-Base interactions energy: -302.678 where: short stacking energy: -132.462 Base-Backbone interact. energy: 1.816 local terms energy: -207.550647 where: bonds (distance) C4'-P energy: -47.549 bonds (distance) P-C4' energy: -52.770 flat angles C4'-P-C4' energy: -39.643 flat angles P-C4'-P energy: -31.659 tors. eta vs tors. theta energy: -35.929 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: 10, replica: 1 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -513.626679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.626679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.826679 (E_RNA) where: Base-Base interactions energy: -281.880 where: short stacking energy: -119.150 Base-Backbone interact. energy: 1.782 local terms energy: -177.728632 where: bonds (distance) C4'-P energy: -29.367 bonds (distance) P-C4' energy: -51.783 flat angles C4'-P-C4' energy: -47.556 flat angles P-C4'-P energy: -25.148 tors. eta vs tors. theta energy: -23.874 Dist. restrs. and SS energy: -55.800 (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: 96 Temperature: 0.900000 Total energy: -1020.817653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.817653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.417653 (E_RNA) where: Base-Base interactions energy: -627.860 where: short stacking energy: -257.613 Base-Backbone interact. energy: -1.885 local terms energy: -268.672754 where: bonds (distance) C4'-P energy: -54.142 bonds (distance) P-C4' energy: -47.377 flat angles C4'-P-C4' energy: -61.800 flat angles P-C4'-P energy: -38.769 tors. eta vs tors. theta energy: -66.585 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: 2, replica: 9 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -1024.590734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.590734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.790734 (E_RNA) where: Base-Base interactions energy: -618.448 where: short stacking energy: -267.928 Base-Backbone interact. energy: -0.736 local terms energy: -286.607305 where: bonds (distance) C4'-P energy: -55.199 bonds (distance) P-C4' energy: -51.324 flat angles C4'-P-C4' energy: -56.722 flat angles P-C4'-P energy: -41.929 tors. eta vs tors. theta energy: -81.433 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: 3, replica: 10 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -959.691857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.691857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.291857 (E_RNA) where: Base-Base interactions energy: -588.918 where: short stacking energy: -214.815 Base-Backbone interact. energy: -1.661 local terms energy: -264.712613 where: bonds (distance) C4'-P energy: -59.443 bonds (distance) P-C4' energy: -49.686 flat angles C4'-P-C4' energy: -58.154 flat angles P-C4'-P energy: -38.891 tors. eta vs tors. theta energy: -58.538 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: 4, replica: 3 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -931.256805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.256805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.856805 (E_RNA) where: Base-Base interactions energy: -565.447 where: short stacking energy: -233.874 Base-Backbone interact. energy: 0.612 local terms energy: -244.021332 where: bonds (distance) C4'-P energy: -39.450 bonds (distance) P-C4' energy: -47.861 flat angles C4'-P-C4' energy: -57.488 flat angles P-C4'-P energy: -40.198 tors. eta vs tors. theta energy: -59.024 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: 5, replica: 2 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -930.481100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.481100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.881100 (E_RNA) where: Base-Base interactions energy: -577.437 where: short stacking energy: -222.184 Base-Backbone interact. energy: 1.484 local terms energy: -242.928411 where: bonds (distance) C4'-P energy: -44.691 bonds (distance) P-C4' energy: -61.371 flat angles C4'-P-C4' energy: -48.942 flat angles P-C4'-P energy: -33.145 tors. eta vs tors. theta energy: -54.779 Dist. restrs. and SS energy: -111.600 (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: 96 Temperature: 1.150000 Total energy: -838.832861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.832861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.232861 (E_RNA) where: Base-Base interactions energy: -501.569 where: short stacking energy: -194.435 Base-Backbone interact. energy: -0.787 local terms energy: -242.876451 where: bonds (distance) C4'-P energy: -51.562 bonds (distance) P-C4' energy: -52.644 flat angles C4'-P-C4' energy: -48.319 flat angles P-C4'-P energy: -34.196 tors. eta vs tors. theta energy: -56.155 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: 7, replica: 8 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -803.389830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.389830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.589830 (E_RNA) where: Base-Base interactions energy: -459.794 where: short stacking energy: -210.233 Base-Backbone interact. energy: -1.090 local terms energy: -223.705596 where: bonds (distance) C4'-P energy: -45.652 bonds (distance) P-C4' energy: -49.396 flat angles C4'-P-C4' energy: -49.048 flat angles P-C4'-P energy: -31.786 tors. eta vs tors. theta energy: -47.823 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: 5 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -695.613998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.613998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.213998 (E_RNA) where: Base-Base interactions energy: -384.098 where: short stacking energy: -160.690 Base-Backbone interact. energy: -0.939 local terms energy: -197.176911 where: bonds (distance) C4'-P energy: -36.734 bonds (distance) P-C4' energy: -49.742 flat angles C4'-P-C4' energy: -53.536 flat angles P-C4'-P energy: -21.579 tors. eta vs tors. theta energy: -35.587 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: 9, replica: 4 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -584.602612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.602612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.602612 (E_RNA) where: Base-Base interactions energy: -333.117 where: short stacking energy: -126.908 Base-Backbone interact. energy: 3.542 local terms energy: -174.027010 where: bonds (distance) C4'-P energy: -41.655 bonds (distance) P-C4' energy: -46.016 flat angles C4'-P-C4' energy: -32.077 flat angles P-C4'-P energy: -30.521 tors. eta vs tors. theta energy: -23.758 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: 10, replica: 1 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -532.682208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.682208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.682208 (E_RNA) where: Base-Base interactions energy: -294.527 where: short stacking energy: -121.612 Base-Backbone interact. energy: 4.389 local terms energy: -188.544102 where: bonds (distance) C4'-P energy: -43.824 bonds (distance) P-C4' energy: -51.070 flat angles C4'-P-C4' energy: -48.708 flat angles P-C4'-P energy: -29.053 tors. eta vs tors. theta energy: -15.889 Dist. restrs. and SS energy: -54.000 (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: -1024.361303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.361303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.561303 (E_RNA) where: Base-Base interactions energy: -627.105 where: short stacking energy: -252.978 Base-Backbone interact. energy: -0.237 local terms energy: -278.218922 where: bonds (distance) C4'-P energy: -45.342 bonds (distance) P-C4' energy: -56.710 flat angles C4'-P-C4' energy: -58.675 flat angles P-C4'-P energy: -45.750 tors. eta vs tors. theta energy: -71.741 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: 2, replica: 9 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -1015.014088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.014088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.414088 (E_RNA) where: Base-Base interactions energy: -613.323 where: short stacking energy: -264.305 Base-Backbone interact. energy: -1.931 local terms energy: -279.160144 where: bonds (distance) C4'-P energy: -52.589 bonds (distance) P-C4' energy: -49.044 flat angles C4'-P-C4' energy: -54.708 flat angles P-C4'-P energy: -43.797 tors. eta vs tors. theta energy: -79.022 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: 3, replica: 10 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -974.168492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.168492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.968492 (E_RNA) where: Base-Base interactions energy: -605.533 where: short stacking energy: -237.519 Base-Backbone interact. energy: -2.758 local terms energy: -259.678061 where: bonds (distance) C4'-P energy: -38.395 bonds (distance) P-C4' energy: -54.425 flat angles C4'-P-C4' energy: -59.392 flat angles P-C4'-P energy: -38.307 tors. eta vs tors. theta energy: -69.158 Dist. restrs. and SS energy: -106.200 (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: 97 Temperature: 1.050000 Total energy: -943.362110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.362110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.962110 (E_RNA) where: Base-Base interactions energy: -572.305 where: short stacking energy: -207.367 Base-Backbone interact. energy: -0.954 local terms energy: -247.703017 where: bonds (distance) C4'-P energy: -54.461 bonds (distance) P-C4' energy: -43.331 flat angles C4'-P-C4' energy: -59.769 flat angles P-C4'-P energy: -34.615 tors. eta vs tors. theta energy: -55.528 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: 5, replica: 3 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -914.713478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.713478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.913478 (E_RNA) where: Base-Base interactions energy: -549.663 where: short stacking energy: -231.017 Base-Backbone interact. energy: 0.018 local terms energy: -246.268026 where: bonds (distance) C4'-P energy: -44.179 bonds (distance) P-C4' energy: -50.881 flat angles C4'-P-C4' energy: -50.330 flat angles P-C4'-P energy: -33.562 tors. eta vs tors. theta energy: -67.316 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: 6, replica: 8 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -777.371032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.371032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.771032 (E_RNA) where: Base-Base interactions energy: -440.679 where: short stacking energy: -182.629 Base-Backbone interact. energy: 1.090 local terms energy: -217.182366 where: bonds (distance) C4'-P energy: -52.542 bonds (distance) P-C4' energy: -49.447 flat angles C4'-P-C4' energy: -46.265 flat angles P-C4'-P energy: -30.882 tors. eta vs tors. theta energy: -38.046 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: 7, replica: 6 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -784.314310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.314310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.514310 (E_RNA) where: Base-Base interactions energy: -485.299 where: short stacking energy: -205.158 Base-Backbone interact. energy: 4.884 local terms energy: -212.099371 where: bonds (distance) C4'-P energy: -48.942 bonds (distance) P-C4' energy: -39.010 flat angles C4'-P-C4' energy: -53.427 flat angles P-C4'-P energy: -29.657 tors. eta vs tors. theta energy: -41.064 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: 5 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -724.640186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.640186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.840186 (E_RNA) where: Base-Base interactions energy: -403.508 where: short stacking energy: -186.067 Base-Backbone interact. energy: -0.111 local terms energy: -202.221920 where: bonds (distance) C4'-P energy: -44.554 bonds (distance) P-C4' energy: -44.952 flat angles C4'-P-C4' energy: -34.999 flat angles P-C4'-P energy: -33.348 tors. eta vs tors. theta energy: -44.368 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: 9, replica: 4 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -612.389366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.389366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.789366 (E_RNA) where: Base-Base interactions energy: -352.105 where: short stacking energy: -137.835 Base-Backbone interact. energy: -1.203 local terms energy: -174.481896 where: bonds (distance) C4'-P energy: -45.534 bonds (distance) P-C4' energy: -35.170 flat angles C4'-P-C4' energy: -43.781 flat angles P-C4'-P energy: -29.947 tors. eta vs tors. theta energy: -20.050 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: 1 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -542.679431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.679431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.679431 (E_RNA) where: Base-Base interactions energy: -311.842 where: short stacking energy: -131.568 Base-Backbone interact. energy: 7.201 local terms energy: -184.038440 where: bonds (distance) C4'-P energy: -49.526 bonds (distance) P-C4' energy: -47.831 flat angles C4'-P-C4' energy: -48.305 flat angles P-C4'-P energy: -22.847 tors. eta vs tors. theta energy: -15.529 Dist. restrs. and SS energy: -54.000 (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: 98 Temperature: 0.900000 Total energy: -1027.596227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.596227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.196227 (E_RNA) where: Base-Base interactions energy: -627.519 where: short stacking energy: -244.784 Base-Backbone interact. energy: 0.742 local terms energy: -278.419799 where: bonds (distance) C4'-P energy: -50.158 bonds (distance) P-C4' energy: -54.596 flat angles C4'-P-C4' energy: -61.259 flat angles P-C4'-P energy: -47.419 tors. eta vs tors. theta energy: -64.989 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: 2, replica: 9 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -1036.561775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.561775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.161775 (E_RNA) where: Base-Base interactions energy: -623.198 where: short stacking energy: -266.768 Base-Backbone interact. energy: -0.916 local terms energy: -290.048326 where: bonds (distance) C4'-P energy: -50.292 bonds (distance) P-C4' energy: -57.872 flat angles C4'-P-C4' energy: -61.402 flat angles P-C4'-P energy: -43.395 tors. eta vs tors. theta energy: -77.087 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: 3, replica: 10 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -955.491930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.491930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.491930 (E_RNA) where: Base-Base interactions energy: -583.046 where: short stacking energy: -227.764 Base-Backbone interact. energy: -1.267 local terms energy: -263.179680 where: bonds (distance) C4'-P energy: -58.285 bonds (distance) P-C4' energy: -52.237 flat angles C4'-P-C4' energy: -52.010 flat angles P-C4'-P energy: -37.561 tors. eta vs tors. theta energy: -63.087 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: 4, replica: 2 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -948.877088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.877088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.477088 (E_RNA) where: Base-Base interactions energy: -587.367 where: short stacking energy: -222.536 Base-Backbone interact. energy: -3.722 local terms energy: -235.388314 where: bonds (distance) C4'-P energy: -47.118 bonds (distance) P-C4' energy: -47.284 flat angles C4'-P-C4' energy: -51.799 flat angles P-C4'-P energy: -34.009 tors. eta vs tors. theta energy: -55.179 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: 5, replica: 3 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -936.628033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.628033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.228033 (E_RNA) where: Base-Base interactions energy: -576.074 where: short stacking energy: -240.772 Base-Backbone interact. energy: -0.050 local terms energy: -238.104380 where: bonds (distance) C4'-P energy: -41.753 bonds (distance) P-C4' energy: -55.983 flat angles C4'-P-C4' energy: -48.153 flat angles P-C4'-P energy: -30.094 tors. eta vs tors. theta energy: -62.122 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: 6, replica: 8 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -793.411127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.411127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.611127 (E_RNA) where: Base-Base interactions energy: -429.458 where: short stacking energy: -174.235 Base-Backbone interact. energy: -0.980 local terms energy: -244.173111 where: bonds (distance) C4'-P energy: -50.791 bonds (distance) P-C4' energy: -60.453 flat angles C4'-P-C4' energy: -50.544 flat angles P-C4'-P energy: -37.952 tors. eta vs tors. theta energy: -44.432 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: 6 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -770.964737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.964737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.364737 (E_RNA) where: Base-Base interactions energy: -466.026 where: short stacking energy: -197.013 Base-Backbone interact. energy: -1.963 local terms energy: -209.375806 where: bonds (distance) C4'-P energy: -39.126 bonds (distance) P-C4' energy: -46.782 flat angles C4'-P-C4' energy: -48.048 flat angles P-C4'-P energy: -25.597 tors. eta vs tors. theta energy: -49.822 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: 8, replica: 5 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -717.224289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.224289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.624289 (E_RNA) where: Base-Base interactions energy: -391.957 where: short stacking energy: -182.937 Base-Backbone interact. energy: 0.267 local terms energy: -204.934037 where: bonds (distance) C4'-P energy: -43.214 bonds (distance) P-C4' energy: -47.959 flat angles C4'-P-C4' energy: -51.726 flat angles P-C4'-P energy: -32.069 tors. eta vs tors. theta energy: -29.965 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: 9, replica: 4 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -642.023127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.023127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.023127 (E_RNA) where: Base-Base interactions energy: -361.014 where: short stacking energy: -154.544 Base-Backbone interact. energy: -0.858 local terms energy: -199.151252 where: bonds (distance) C4'-P energy: -47.705 bonds (distance) P-C4' energy: -48.747 flat angles C4'-P-C4' energy: -41.435 flat angles P-C4'-P energy: -24.687 tors. eta vs tors. theta energy: -36.577 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: 10, replica: 1 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -544.283768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.283768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.683768 (E_RNA) where: Base-Base interactions energy: -300.114 where: short stacking energy: -117.537 Base-Backbone interact. energy: -1.976 local terms energy: -184.593723 where: bonds (distance) C4'-P energy: -34.591 bonds (distance) P-C4' energy: -51.527 flat angles C4'-P-C4' energy: -44.334 flat angles P-C4'-P energy: -24.118 tors. eta vs tors. theta energy: -30.024 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: 1, replica: 7 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -1045.021303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.021303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.421303 (E_RNA) where: Base-Base interactions energy: -637.089 where: short stacking energy: -251.609 Base-Backbone interact. energy: 4.736 local terms energy: -292.067848 where: bonds (distance) C4'-P energy: -60.213 bonds (distance) P-C4' energy: -58.386 flat angles C4'-P-C4' energy: -62.338 flat angles P-C4'-P energy: -41.292 tors. eta vs tors. theta energy: -69.839 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: 2, replica: 9 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -1016.589395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.589395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.189395 (E_RNA) where: Base-Base interactions energy: -596.014 where: short stacking energy: -262.594 Base-Backbone interact. energy: -0.761 local terms energy: -297.414396 where: bonds (distance) C4'-P energy: -53.825 bonds (distance) P-C4' energy: -61.425 flat angles C4'-P-C4' energy: -59.809 flat angles P-C4'-P energy: -48.439 tors. eta vs tors. theta energy: -73.917 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: 3, replica: 10 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -957.269884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.269884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.269884 (E_RNA) where: Base-Base interactions energy: -581.897 where: short stacking energy: -239.572 Base-Backbone interact. energy: -3.311 local terms energy: -264.062258 where: bonds (distance) C4'-P energy: -47.926 bonds (distance) P-C4' energy: -57.818 flat angles C4'-P-C4' energy: -59.834 flat angles P-C4'-P energy: -34.258 tors. eta vs tors. theta energy: -64.227 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: 4, replica: 3 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -948.795230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.795230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.395230 (E_RNA) where: Base-Base interactions energy: -564.274 where: short stacking energy: -239.876 Base-Backbone interact. energy: -0.365 local terms energy: -261.756449 where: bonds (distance) C4'-P energy: -45.211 bonds (distance) P-C4' energy: -55.132 flat angles C4'-P-C4' energy: -68.472 flat angles P-C4'-P energy: -31.403 tors. eta vs tors. theta energy: -61.539 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: 5, replica: 2 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -917.510601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.510601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.910601 (E_RNA) where: Base-Base interactions energy: -573.011 where: short stacking energy: -225.053 Base-Backbone interact. energy: 0.416 local terms energy: -224.315312 where: bonds (distance) C4'-P energy: -41.198 bonds (distance) P-C4' energy: -49.934 flat angles C4'-P-C4' energy: -45.335 flat angles P-C4'-P energy: -32.952 tors. eta vs tors. theta energy: -54.895 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: 6, replica: 8 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -807.607142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.607142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.207142 (E_RNA) where: Base-Base interactions energy: -457.190 where: short stacking energy: -181.676 Base-Backbone interact. energy: -1.179 local terms energy: -226.837359 where: bonds (distance) C4'-P energy: -49.984 bonds (distance) P-C4' energy: -38.349 flat angles C4'-P-C4' energy: -59.035 flat angles P-C4'-P energy: -33.064 tors. eta vs tors. theta energy: -46.407 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: 7, replica: 6 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -827.481863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.481863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.881863 (E_RNA) where: Base-Base interactions energy: -498.906 where: short stacking energy: -210.669 Base-Backbone interact. energy: 0.258 local terms energy: -235.234402 where: bonds (distance) C4'-P energy: -42.394 bonds (distance) P-C4' energy: -50.253 flat angles C4'-P-C4' energy: -60.738 flat angles P-C4'-P energy: -26.386 tors. eta vs tors. theta energy: -55.463 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: 8, replica: 5 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -680.778125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.778125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.778125 (E_RNA) where: Base-Base interactions energy: -378.214 where: short stacking energy: -151.839 Base-Backbone interact. energy: -1.304 local terms energy: -184.260247 where: bonds (distance) C4'-P energy: -52.289 bonds (distance) P-C4' energy: -39.450 flat angles C4'-P-C4' energy: -37.171 flat angles P-C4'-P energy: -30.050 tors. eta vs tors. theta energy: -25.300 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -605.227628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.227628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.427628 (E_RNA) where: Base-Base interactions energy: -320.641 where: short stacking energy: -122.581 Base-Backbone interact. energy: -0.787 local terms energy: -200.999614 where: bonds (distance) C4'-P energy: -43.533 bonds (distance) P-C4' energy: -56.160 flat angles C4'-P-C4' energy: -52.806 flat angles P-C4'-P energy: -19.650 tors. eta vs tors. theta energy: -28.850 Dist. restrs. and SS energy: -82.800 (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: 99 Temperature: 1.350000 Total energy: -545.835288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.835288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.235288 (E_RNA) where: Base-Base interactions energy: -307.586 where: short stacking energy: -156.485 Base-Backbone interact. energy: -0.571 local terms energy: -180.078242 where: bonds (distance) C4'-P energy: -34.748 bonds (distance) P-C4' energy: -40.545 flat angles C4'-P-C4' energy: -55.809 flat angles P-C4'-P energy: -23.888 tors. eta vs tors. theta energy: -25.089 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: 1, replica: 9 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -1031.433372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.433372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.033372 (E_RNA) where: Base-Base interactions energy: -625.668 where: short stacking energy: -260.201 Base-Backbone interact. energy: -0.069 local terms energy: -283.296477 where: bonds (distance) C4'-P energy: -59.490 bonds (distance) P-C4' energy: -52.080 flat angles C4'-P-C4' energy: -57.833 flat angles P-C4'-P energy: -38.692 tors. eta vs tors. theta energy: -75.201 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: 2, replica: 7 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -1012.738644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.738644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.138644 (E_RNA) where: Base-Base interactions energy: -610.311 where: short stacking energy: -244.634 Base-Backbone interact. energy: 1.038 local terms energy: -282.865841 where: bonds (distance) C4'-P energy: -56.850 bonds (distance) P-C4' energy: -52.831 flat angles C4'-P-C4' energy: -65.843 flat angles P-C4'-P energy: -36.592 tors. eta vs tors. theta energy: -70.750 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: 3, replica: 10 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -960.626505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.626505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.426505 (E_RNA) where: Base-Base interactions energy: -595.929 where: short stacking energy: -228.303 Base-Backbone interact. energy: 0.198 local terms energy: -258.695392 where: bonds (distance) C4'-P energy: -50.939 bonds (distance) P-C4' energy: -57.274 flat angles C4'-P-C4' energy: -57.691 flat angles P-C4'-P energy: -27.654 tors. eta vs tors. theta energy: -65.137 Dist. restrs. and SS energy: -106.200 (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: 100 Temperature: 1.050000 Total energy: -953.719907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.719907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.919907 (E_RNA) where: Base-Base interactions energy: -566.147 where: short stacking energy: -250.841 Base-Backbone interact. energy: -0.659 local terms energy: -268.113066 where: bonds (distance) C4'-P energy: -43.542 bonds (distance) P-C4' energy: -54.265 flat angles C4'-P-C4' energy: -60.352 flat angles P-C4'-P energy: -38.235 tors. eta vs tors. theta energy: -71.719 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: 5, replica: 2 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -919.000301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.000301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.200301 (E_RNA) where: Base-Base interactions energy: -571.031 where: short stacking energy: -219.574 Base-Backbone interact. energy: 1.890 local terms energy: -231.059596 where: bonds (distance) C4'-P energy: -45.766 bonds (distance) P-C4' energy: -51.951 flat angles C4'-P-C4' energy: -50.997 flat angles P-C4'-P energy: -33.964 tors. eta vs tors. theta energy: -48.381 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: 6, replica: 8 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -803.833624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.833624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.033624 (E_RNA) where: Base-Base interactions energy: -457.971 where: short stacking energy: -197.923 Base-Backbone interact. energy: -0.651 local terms energy: -226.411626 where: bonds (distance) C4'-P energy: -44.827 bonds (distance) P-C4' energy: -50.041 flat angles C4'-P-C4' energy: -47.652 flat angles P-C4'-P energy: -37.895 tors. eta vs tors. theta energy: -45.997 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: 6 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -794.439971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.439971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.439971 (E_RNA) where: Base-Base interactions energy: -485.868 where: short stacking energy: -191.237 Base-Backbone interact. energy: -0.078 local terms energy: -218.494169 where: bonds (distance) C4'-P energy: -44.888 bonds (distance) P-C4' energy: -44.796 flat angles C4'-P-C4' energy: -54.024 flat angles P-C4'-P energy: -29.201 tors. eta vs tors. theta energy: -45.584 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: 8, replica: 5 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -709.767759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.767759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.967759 (E_RNA) where: Base-Base interactions energy: -377.439 where: short stacking energy: -161.168 Base-Backbone interact. energy: 0.667 local terms energy: -214.196357 where: bonds (distance) C4'-P energy: -51.934 bonds (distance) P-C4' energy: -55.765 flat angles C4'-P-C4' energy: -51.951 flat angles P-C4'-P energy: -30.881 tors. eta vs tors. theta energy: -23.665 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: 9, replica: 4 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -603.634392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.634392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.234392 (E_RNA) where: Base-Base interactions energy: -322.218 where: short stacking energy: -145.401 Base-Backbone interact. energy: -0.479 local terms energy: -194.537173 where: bonds (distance) C4'-P energy: -48.242 bonds (distance) P-C4' energy: -40.926 flat angles C4'-P-C4' energy: -46.906 flat angles P-C4'-P energy: -27.189 tors. eta vs tors. theta energy: -31.275 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: 10, replica: 1 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -529.273050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.273050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.473050 (E_RNA) where: Base-Base interactions energy: -309.069 where: short stacking energy: -148.781 Base-Backbone interact. energy: -1.276 local terms energy: -163.127803 where: bonds (distance) C4'-P energy: -22.487 bonds (distance) P-C4' energy: -51.660 flat angles C4'-P-C4' energy: -49.270 flat angles P-C4'-P energy: -15.223 tors. eta vs tors. theta energy: -24.487 Dist. restrs. and SS energy: -55.800 (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: 101 Temperature: 0.900000 Total energy: -1040.931633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.931633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.931633 (E_RNA) where: Base-Base interactions energy: -632.591 where: short stacking energy: -270.838 Base-Backbone interact. energy: 0.065 local terms energy: -291.405902 where: bonds (distance) C4'-P energy: -59.529 bonds (distance) P-C4' energy: -53.468 flat angles C4'-P-C4' energy: -53.982 flat angles P-C4'-P energy: -43.907 tors. eta vs tors. theta energy: -80.520 Dist. restrs. and SS energy: -117.000 (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: 101 Temperature: 0.950000 Total energy: -1010.227913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.227913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.627913 (E_RNA) where: Base-Base interactions energy: -601.690 where: short stacking energy: -252.357 Base-Backbone interact. energy: -1.297 local terms energy: -286.641685 where: bonds (distance) C4'-P energy: -52.558 bonds (distance) P-C4' energy: -57.949 flat angles C4'-P-C4' energy: -62.023 flat angles P-C4'-P energy: -41.565 tors. eta vs tors. theta energy: -72.548 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: 3, replica: 10 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -956.276542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.276542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.076542 (E_RNA) where: Base-Base interactions energy: -582.822 where: short stacking energy: -247.374 Base-Backbone interact. energy: -1.249 local terms energy: -266.006118 where: bonds (distance) C4'-P energy: -47.521 bonds (distance) P-C4' energy: -59.406 flat angles C4'-P-C4' energy: -53.507 flat angles P-C4'-P energy: -37.372 tors. eta vs tors. theta energy: -68.200 Dist. restrs. and SS energy: -106.200 (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: 101 Temperature: 1.050000 Total energy: -913.270217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.270217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.670217 (E_RNA) where: Base-Base interactions energy: -531.780 where: short stacking energy: -225.737 Base-Backbone interact. energy: 2.860 local terms energy: -263.750074 where: bonds (distance) C4'-P energy: -54.120 bonds (distance) P-C4' energy: -47.580 flat angles C4'-P-C4' energy: -60.033 flat angles P-C4'-P energy: -38.502 tors. eta vs tors. theta energy: -63.515 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: 5, replica: 2 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -917.475452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.475452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.075452 (E_RNA) where: Base-Base interactions energy: -568.242 where: short stacking energy: -215.332 Base-Backbone interact. energy: 1.398 local terms energy: -228.231084 where: bonds (distance) C4'-P energy: -36.216 bonds (distance) P-C4' energy: -50.263 flat angles C4'-P-C4' energy: -54.496 flat angles P-C4'-P energy: -38.057 tors. eta vs tors. theta energy: -49.198 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: 6, replica: 6 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -823.240990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.240990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.640990 (E_RNA) where: Base-Base interactions energy: -512.933 where: short stacking energy: -225.896 Base-Backbone interact. energy: -2.289 local terms energy: -214.419091 where: bonds (distance) C4'-P energy: -39.623 bonds (distance) P-C4' energy: -49.795 flat angles C4'-P-C4' energy: -40.942 flat angles P-C4'-P energy: -36.886 tors. eta vs tors. theta energy: -47.174 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: 7, replica: 8 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -789.732761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.732761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.732761 (E_RNA) where: Base-Base interactions energy: -455.279 where: short stacking energy: -187.304 Base-Backbone interact. energy: 0.111 local terms energy: -217.564648 where: bonds (distance) C4'-P energy: -46.882 bonds (distance) P-C4' energy: -50.137 flat angles C4'-P-C4' energy: -48.062 flat angles P-C4'-P energy: -33.086 tors. eta vs tors. theta energy: -39.398 Dist. restrs. and SS energy: -117.000 (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: 101 Temperature: 1.250000 Total energy: -722.067990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.067990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.667990 (E_RNA) where: Base-Base interactions energy: -400.218 where: short stacking energy: -180.355 Base-Backbone interact. energy: -1.659 local terms energy: -197.790713 where: bonds (distance) C4'-P energy: -39.495 bonds (distance) P-C4' energy: -37.516 flat angles C4'-P-C4' energy: -47.271 flat angles P-C4'-P energy: -32.311 tors. eta vs tors. theta energy: -41.198 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: 9, replica: 4 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -571.226713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.226713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.026713 (E_RNA) where: Base-Base interactions energy: -330.723 where: short stacking energy: -136.135 Base-Backbone interact. energy: 1.046 local terms energy: -153.349175 where: bonds (distance) C4'-P energy: -43.577 bonds (distance) P-C4' energy: -45.361 flat angles C4'-P-C4' energy: -34.522 flat angles P-C4'-P energy: -17.359 tors. eta vs tors. theta energy: -12.531 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: 10, replica: 1 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -517.772857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.772857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.172857 (E_RNA) where: Base-Base interactions energy: -285.949 where: short stacking energy: -127.815 Base-Backbone interact. energy: 1.039 local terms energy: -175.263539 where: bonds (distance) C4'-P energy: -47.260 bonds (distance) P-C4' energy: -43.060 flat angles C4'-P-C4' energy: -43.608 flat angles P-C4'-P energy: -19.808 tors. eta vs tors. theta energy: -21.528 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: 1, replica: 7 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -1027.906581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.906581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.506581 (E_RNA) where: Base-Base interactions energy: -623.089 where: short stacking energy: -254.094 Base-Backbone interact. energy: -2.058 local terms energy: -280.359145 where: bonds (distance) C4'-P energy: -54.300 bonds (distance) P-C4' energy: -51.705 flat angles C4'-P-C4' energy: -59.977 flat angles P-C4'-P energy: -40.766 tors. eta vs tors. theta energy: -73.611 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: 2, replica: 9 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -1018.590605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.590605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.790605 (E_RNA) where: Base-Base interactions energy: -614.103 where: short stacking energy: -263.996 Base-Backbone interact. energy: -2.425 local terms energy: -283.262986 where: bonds (distance) C4'-P energy: -49.319 bonds (distance) P-C4' energy: -59.040 flat angles C4'-P-C4' energy: -59.104 flat angles P-C4'-P energy: -41.001 tors. eta vs tors. theta energy: -74.799 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: 3, replica: 3 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -957.656927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.656927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.656927 (E_RNA) where: Base-Base interactions energy: -563.359 where: short stacking energy: -263.912 Base-Backbone interact. energy: -0.440 local terms energy: -276.858020 where: bonds (distance) C4'-P energy: -51.506 bonds (distance) P-C4' energy: -47.197 flat angles C4'-P-C4' energy: -60.605 flat angles P-C4'-P energy: -39.923 tors. eta vs tors. theta energy: -77.627 Dist. restrs. and SS energy: -117.000 (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: 102 Temperature: 1.050000 Total energy: -924.313525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.313525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.113525 (E_RNA) where: Base-Base interactions energy: -566.987 where: short stacking energy: -232.721 Base-Backbone interact. energy: -1.306 local terms energy: -249.820281 where: bonds (distance) C4'-P energy: -46.436 bonds (distance) P-C4' energy: -49.040 flat angles C4'-P-C4' energy: -55.477 flat angles P-C4'-P energy: -33.537 tors. eta vs tors. theta energy: -65.331 Dist. restrs. and SS energy: -106.200 (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: 102 Temperature: 1.100000 Total energy: -931.874977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.874977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.474977 (E_RNA) where: Base-Base interactions energy: -564.517 where: short stacking energy: -210.721 Base-Backbone interact. energy: 0.197 local terms energy: -245.155016 where: bonds (distance) C4'-P energy: -46.190 bonds (distance) P-C4' energy: -55.312 flat angles C4'-P-C4' energy: -57.892 flat angles P-C4'-P energy: -36.671 tors. eta vs tors. theta energy: -49.090 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: 6, replica: 6 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -842.753211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.753211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.753211 (E_RNA) where: Base-Base interactions energy: -512.396 where: short stacking energy: -210.463 Base-Backbone interact. energy: -0.964 local terms energy: -239.393820 where: bonds (distance) C4'-P energy: -44.180 bonds (distance) P-C4' energy: -45.107 flat angles C4'-P-C4' energy: -56.830 flat angles P-C4'-P energy: -42.391 tors. eta vs tors. theta energy: -50.886 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: 7, replica: 8 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -820.461279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.461279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.061279 (E_RNA) where: Base-Base interactions energy: -466.314 where: short stacking energy: -191.818 Base-Backbone interact. energy: -0.788 local terms energy: -230.959216 where: bonds (distance) C4'-P energy: -45.070 bonds (distance) P-C4' energy: -49.203 flat angles C4'-P-C4' energy: -46.196 flat angles P-C4'-P energy: -39.858 tors. eta vs tors. theta energy: -50.632 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: 8, replica: 5 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -710.371153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.371153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.771153 (E_RNA) where: Base-Base interactions energy: -395.553 where: short stacking energy: -155.932 Base-Backbone interact. energy: -1.086 local terms energy: -193.132278 where: bonds (distance) C4'-P energy: -42.880 bonds (distance) P-C4' energy: -44.161 flat angles C4'-P-C4' energy: -40.129 flat angles P-C4'-P energy: -36.892 tors. eta vs tors. theta energy: -29.070 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: 9, replica: 1 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -576.806340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.806340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.206340 (E_RNA) where: Base-Base interactions energy: -346.486 where: short stacking energy: -137.071 Base-Backbone interact. energy: 3.318 local terms energy: -176.037928 where: bonds (distance) C4'-P energy: -45.348 bonds (distance) P-C4' energy: -38.314 flat angles C4'-P-C4' energy: -42.476 flat angles P-C4'-P energy: -31.112 tors. eta vs tors. theta energy: -18.787 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: 10, replica: 4 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -609.691161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.691161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.891161 (E_RNA) where: Base-Base interactions energy: -335.241 where: short stacking energy: -137.165 Base-Backbone interact. energy: 1.520 local terms energy: -184.170091 where: bonds (distance) C4'-P energy: -43.628 bonds (distance) P-C4' energy: -52.637 flat angles C4'-P-C4' energy: -40.233 flat angles P-C4'-P energy: -24.946 tors. eta vs tors. theta energy: -22.725 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: 1, replica: 7 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -1036.551956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.551956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.151956 (E_RNA) where: Base-Base interactions energy: -635.500 where: short stacking energy: -276.797 Base-Backbone interact. energy: -0.954 local terms energy: -277.697556 where: bonds (distance) C4'-P energy: -51.420 bonds (distance) P-C4' energy: -54.865 flat angles C4'-P-C4' energy: -55.584 flat angles P-C4'-P energy: -34.820 tors. eta vs tors. theta energy: -81.008 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: 2, replica: 9 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -1030.697703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.697703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.297703 (E_RNA) where: Base-Base interactions energy: -644.916 where: short stacking energy: -263.221 Base-Backbone interact. energy: -1.010 local terms energy: -262.370903 where: bonds (distance) C4'-P energy: -51.847 bonds (distance) P-C4' energy: -51.381 flat angles C4'-P-C4' energy: -58.077 flat angles P-C4'-P energy: -31.621 tors. eta vs tors. theta energy: -69.445 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: 3, replica: 3 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -963.501384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.501384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.101384 (E_RNA) where: Base-Base interactions energy: -580.224 where: short stacking energy: -246.332 Base-Backbone interact. energy: -1.118 local terms energy: -259.759659 where: bonds (distance) C4'-P energy: -51.101 bonds (distance) P-C4' energy: -50.938 flat angles C4'-P-C4' energy: -52.843 flat angles P-C4'-P energy: -36.020 tors. eta vs tors. theta energy: -68.857 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: 4, replica: 2 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -972.632888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.632888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.232888 (E_RNA) where: Base-Base interactions energy: -592.640 where: short stacking energy: -237.745 Base-Backbone interact. energy: 3.435 local terms energy: -261.027701 where: bonds (distance) C4'-P energy: -55.428 bonds (distance) P-C4' energy: -60.259 flat angles C4'-P-C4' energy: -56.720 flat angles P-C4'-P energy: -30.521 tors. eta vs tors. theta energy: -58.101 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: 5, replica: 10 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -920.960106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.960106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.560106 (E_RNA) where: Base-Base interactions energy: -547.900 where: short stacking energy: -208.992 Base-Backbone interact. energy: -3.556 local terms energy: -256.104626 where: bonds (distance) C4'-P energy: -49.677 bonds (distance) P-C4' energy: -52.949 flat angles C4'-P-C4' energy: -52.586 flat angles P-C4'-P energy: -34.832 tors. eta vs tors. theta energy: -66.061 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: 6, replica: 6 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -836.052005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.052005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.652005 (E_RNA) where: Base-Base interactions energy: -520.417 where: short stacking energy: -202.169 Base-Backbone interact. energy: 1.827 local terms energy: -231.062276 where: bonds (distance) C4'-P energy: -48.344 bonds (distance) P-C4' energy: -52.059 flat angles C4'-P-C4' energy: -46.760 flat angles P-C4'-P energy: -31.263 tors. eta vs tors. theta energy: -52.636 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: 7, replica: 8 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -780.417733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.417733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.617733 (E_RNA) where: Base-Base interactions energy: -447.359 where: short stacking energy: -176.379 Base-Backbone interact. energy: -0.537 local terms energy: -213.722376 where: bonds (distance) C4'-P energy: -38.107 bonds (distance) P-C4' energy: -48.622 flat angles C4'-P-C4' energy: -52.673 flat angles P-C4'-P energy: -39.056 tors. eta vs tors. theta energy: -35.264 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: 5 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -724.804024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.804024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.204024 (E_RNA) where: Base-Base interactions energy: -395.682 where: short stacking energy: -170.939 Base-Backbone interact. energy: 3.879 local terms energy: -212.401123 where: bonds (distance) C4'-P energy: -42.133 bonds (distance) P-C4' energy: -45.946 flat angles C4'-P-C4' energy: -46.447 flat angles P-C4'-P energy: -42.063 tors. eta vs tors. theta energy: -35.812 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: 9, replica: 1 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -573.895052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.895052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.295052 (E_RNA) where: Base-Base interactions energy: -331.047 where: short stacking energy: -142.506 Base-Backbone interact. energy: -0.115 local terms energy: -185.132869 where: bonds (distance) C4'-P energy: -49.878 bonds (distance) P-C4' energy: -33.140 flat angles C4'-P-C4' energy: -46.268 flat angles P-C4'-P energy: -25.602 tors. eta vs tors. theta energy: -30.246 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: 10, replica: 4 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -571.157741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.157741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.357741 (E_RNA) where: Base-Base interactions energy: -291.796 where: short stacking energy: -114.700 Base-Backbone interact. energy: 0.783 local terms energy: -188.344575 where: bonds (distance) C4'-P energy: -32.151 bonds (distance) P-C4' energy: -48.465 flat angles C4'-P-C4' energy: -56.946 flat angles P-C4'-P energy: -27.430 tors. eta vs tors. theta energy: -23.353 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: 1, replica: 9 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -1020.835522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.835522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.435522 (E_RNA) where: Base-Base interactions energy: -606.111 where: short stacking energy: -256.674 Base-Backbone interact. energy: -0.798 local terms energy: -291.526354 where: bonds (distance) C4'-P energy: -58.567 bonds (distance) P-C4' energy: -52.982 flat angles C4'-P-C4' energy: -61.988 flat angles P-C4'-P energy: -39.644 tors. eta vs tors. theta energy: -78.346 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: 2, replica: 7 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -1006.005563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.005563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.405563 (E_RNA) where: Base-Base interactions energy: -609.815 where: short stacking energy: -247.864 Base-Backbone interact. energy: 2.824 local terms energy: -278.414144 where: bonds (distance) C4'-P energy: -59.150 bonds (distance) P-C4' energy: -54.454 flat angles C4'-P-C4' energy: -56.546 flat angles P-C4'-P energy: -36.178 tors. eta vs tors. theta energy: -72.085 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: 3, replica: 3 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -996.061590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.061590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.461590 (E_RNA) where: Base-Base interactions energy: -595.918 where: short stacking energy: -247.045 Base-Backbone interact. energy: -1.321 local terms energy: -278.222912 where: bonds (distance) C4'-P energy: -49.150 bonds (distance) P-C4' energy: -55.349 flat angles C4'-P-C4' energy: -60.080 flat angles P-C4'-P energy: -41.207 tors. eta vs tors. theta energy: -72.436 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: 4, replica: 2 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -958.923116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.923116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.523116 (E_RNA) where: Base-Base interactions energy: -576.730 where: short stacking energy: -224.902 Base-Backbone interact. energy: -2.148 local terms energy: -257.644872 where: bonds (distance) C4'-P energy: -54.231 bonds (distance) P-C4' energy: -54.103 flat angles C4'-P-C4' energy: -56.399 flat angles P-C4'-P energy: -38.815 tors. eta vs tors. theta energy: -54.097 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: 5, replica: 10 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -951.404567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.404567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.004567 (E_RNA) where: Base-Base interactions energy: -577.844 where: short stacking energy: -219.853 Base-Backbone interact. energy: -1.166 local terms energy: -258.995173 where: bonds (distance) C4'-P energy: -52.999 bonds (distance) P-C4' energy: -55.346 flat angles C4'-P-C4' energy: -53.405 flat angles P-C4'-P energy: -36.829 tors. eta vs tors. theta energy: -60.416 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: 6, replica: 6 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -847.792825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.792825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.192825 (E_RNA) where: Base-Base interactions energy: -521.540 where: short stacking energy: -201.185 Base-Backbone interact. energy: -0.314 local terms energy: -232.338307 where: bonds (distance) C4'-P energy: -50.735 bonds (distance) P-C4' energy: -44.718 flat angles C4'-P-C4' energy: -57.043 flat angles P-C4'-P energy: -35.433 tors. eta vs tors. theta energy: -44.410 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: 7, replica: 8 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -806.282044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.282044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.482044 (E_RNA) where: Base-Base interactions energy: -446.897 where: short stacking energy: -176.226 Base-Backbone interact. energy: -1.468 local terms energy: -239.116414 where: bonds (distance) C4'-P energy: -41.402 bonds (distance) P-C4' energy: -53.595 flat angles C4'-P-C4' energy: -55.378 flat angles P-C4'-P energy: -39.155 tors. eta vs tors. theta energy: -49.586 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: 5 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -719.370717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.370717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.770717 (E_RNA) where: Base-Base interactions energy: -387.334 where: short stacking energy: -160.811 Base-Backbone interact. energy: -0.799 local terms energy: -210.637338 where: bonds (distance) C4'-P energy: -39.694 bonds (distance) P-C4' energy: -45.628 flat angles C4'-P-C4' energy: -51.735 flat angles P-C4'-P energy: -36.881 tors. eta vs tors. theta energy: -36.700 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: 9, replica: 1 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -586.081135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.081135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.481135 (E_RNA) where: Base-Base interactions energy: -321.524 where: short stacking energy: -152.308 Base-Backbone interact. energy: -0.941 local terms energy: -206.016515 where: bonds (distance) C4'-P energy: -45.761 bonds (distance) P-C4' energy: -58.828 flat angles C4'-P-C4' energy: -47.327 flat angles P-C4'-P energy: -15.369 tors. eta vs tors. theta energy: -38.732 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: 10, replica: 4 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -565.446951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.446951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.646951 (E_RNA) where: Base-Base interactions energy: -281.232 where: short stacking energy: -123.834 Base-Backbone interact. energy: -1.599 local terms energy: -190.815873 where: bonds (distance) C4'-P energy: -45.449 bonds (distance) P-C4' energy: -51.314 flat angles C4'-P-C4' energy: -53.394 flat angles P-C4'-P energy: -26.144 tors. eta vs tors. theta energy: -14.515 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: 1, replica: 9 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -1028.114265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.114265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.514265 (E_RNA) where: Base-Base interactions energy: -613.306 where: short stacking energy: -249.692 Base-Backbone interact. energy: -1.344 local terms energy: -292.863771 where: bonds (distance) C4'-P energy: -53.973 bonds (distance) P-C4' energy: -59.443 flat angles C4'-P-C4' energy: -63.914 flat angles P-C4'-P energy: -39.414 tors. eta vs tors. theta energy: -76.120 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: 2, replica: 7 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -1022.634382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.634382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.234382 (E_RNA) where: Base-Base interactions energy: -631.508 where: short stacking energy: -254.842 Base-Backbone interact. energy: -1.662 local terms energy: -267.063990 where: bonds (distance) C4'-P energy: -52.009 bonds (distance) P-C4' energy: -51.218 flat angles C4'-P-C4' energy: -51.399 flat angles P-C4'-P energy: -36.780 tors. eta vs tors. theta energy: -75.658 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: 3, replica: 3 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -983.468169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.468169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.868169 (E_RNA) where: Base-Base interactions energy: -583.004 where: short stacking energy: -252.582 Base-Backbone interact. energy: -1.266 local terms energy: -278.597632 where: bonds (distance) C4'-P energy: -52.571 bonds (distance) P-C4' energy: -46.978 flat angles C4'-P-C4' energy: -60.769 flat angles P-C4'-P energy: -38.239 tors. eta vs tors. theta energy: -80.040 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: 4, replica: 2 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -954.623206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.623206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.223206 (E_RNA) where: Base-Base interactions energy: -578.687 where: short stacking energy: -209.235 Base-Backbone interact. energy: -0.105 local terms energy: -253.431286 where: bonds (distance) C4'-P energy: -45.138 bonds (distance) P-C4' energy: -57.124 flat angles C4'-P-C4' energy: -62.620 flat angles P-C4'-P energy: -41.093 tors. eta vs tors. theta energy: -47.457 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: 5, replica: 10 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -924.082838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.082838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.682838 (E_RNA) where: Base-Base interactions energy: -558.508 where: short stacking energy: -234.335 Base-Backbone interact. energy: 2.007 local terms energy: -254.181540 where: bonds (distance) C4'-P energy: -48.412 bonds (distance) P-C4' energy: -51.695 flat angles C4'-P-C4' energy: -54.283 flat angles P-C4'-P energy: -39.661 tors. eta vs tors. theta energy: -60.131 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: 6, replica: 8 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -776.390482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.390482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.990482 (E_RNA) where: Base-Base interactions energy: -430.653 where: short stacking energy: -180.893 Base-Backbone interact. energy: -0.926 local terms energy: -231.412013 where: bonds (distance) C4'-P energy: -47.567 bonds (distance) P-C4' energy: -53.450 flat angles C4'-P-C4' energy: -46.959 flat angles P-C4'-P energy: -37.652 tors. eta vs tors. theta energy: -45.784 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: 7, replica: 6 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -806.852774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.852774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.252774 (E_RNA) where: Base-Base interactions energy: -475.359 where: short stacking energy: -198.593 Base-Backbone interact. energy: -1.083 local terms energy: -236.811174 where: bonds (distance) C4'-P energy: -40.830 bonds (distance) P-C4' energy: -56.705 flat angles C4'-P-C4' energy: -52.106 flat angles P-C4'-P energy: -31.765 tors. eta vs tors. theta energy: -55.406 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: 8, replica: 5 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -709.305265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.305265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.705265 (E_RNA) where: Base-Base interactions energy: -380.813 where: short stacking energy: -168.269 Base-Backbone interact. energy: 0.061 local terms energy: -207.952461 where: bonds (distance) C4'-P energy: -37.639 bonds (distance) P-C4' energy: -46.541 flat angles C4'-P-C4' energy: -53.424 flat angles P-C4'-P energy: -33.838 tors. eta vs tors. theta energy: -36.512 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: 9, replica: 1 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -517.498537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.498537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.698537 (E_RNA) where: Base-Base interactions energy: -256.591 where: short stacking energy: -116.287 Base-Backbone interact. energy: -0.948 local terms energy: -204.159428 where: bonds (distance) C4'-P energy: -49.675 bonds (distance) P-C4' energy: -51.392 flat angles C4'-P-C4' energy: -50.402 flat angles P-C4'-P energy: -30.687 tors. eta vs tors. theta energy: -22.004 Dist. restrs. and SS energy: -55.800 (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: 105 Temperature: 1.350000 Total energy: -552.623536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.623536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.423536 (E_RNA) where: Base-Base interactions energy: -304.422 where: short stacking energy: -139.821 Base-Backbone interact. energy: -1.663 local terms energy: -158.338635 where: bonds (distance) C4'-P energy: -38.291 bonds (distance) P-C4' energy: -46.215 flat angles C4'-P-C4' energy: -33.955 flat angles P-C4'-P energy: -22.974 tors. eta vs tors. theta energy: -16.904 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: 1, replica: 7 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -1033.655545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.655545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.255545 (E_RNA) where: Base-Base interactions energy: -628.965 where: short stacking energy: -263.901 Base-Backbone interact. energy: -0.547 local terms energy: -281.744006 where: bonds (distance) C4'-P energy: -60.279 bonds (distance) P-C4' energy: -54.742 flat angles C4'-P-C4' energy: -56.893 flat angles P-C4'-P energy: -35.384 tors. eta vs tors. theta energy: -74.446 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: 2, replica: 9 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -996.760096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.760096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.360096 (E_RNA) where: Base-Base interactions energy: -609.527 where: short stacking energy: -249.426 Base-Backbone interact. energy: -1.742 local terms energy: -263.091700 where: bonds (distance) C4'-P energy: -54.562 bonds (distance) P-C4' energy: -49.743 flat angles C4'-P-C4' energy: -58.553 flat angles P-C4'-P energy: -36.633 tors. eta vs tors. theta energy: -63.601 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: 3, replica: 3 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -960.048829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.048829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.648829 (E_RNA) where: Base-Base interactions energy: -567.995 where: short stacking energy: -246.847 Base-Backbone interact. energy: -0.638 local terms energy: -269.015368 where: bonds (distance) C4'-P energy: -60.055 bonds (distance) P-C4' energy: -46.254 flat angles C4'-P-C4' energy: -58.901 flat angles P-C4'-P energy: -32.337 tors. eta vs tors. theta energy: -71.468 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: 4, replica: 2 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -950.468463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.468463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.668463 (E_RNA) where: Base-Base interactions energy: -587.192 where: short stacking energy: -232.552 Base-Backbone interact. energy: -1.694 local terms energy: -242.781971 where: bonds (distance) C4'-P energy: -40.128 bonds (distance) P-C4' energy: -41.901 flat angles C4'-P-C4' energy: -57.860 flat angles P-C4'-P energy: -46.751 tors. eta vs tors. theta energy: -56.142 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: 5, replica: 10 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -959.173723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.173723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.373723 (E_RNA) where: Base-Base interactions energy: -581.060 where: short stacking energy: -240.719 Base-Backbone interact. energy: -0.986 local terms energy: -267.327809 where: bonds (distance) C4'-P energy: -56.098 bonds (distance) P-C4' energy: -54.082 flat angles C4'-P-C4' energy: -56.892 flat angles P-C4'-P energy: -37.544 tors. eta vs tors. theta energy: -62.712 Dist. restrs. and SS energy: -109.800 (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: 106 Temperature: 1.150000 Total energy: -814.165448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.165448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.365448 (E_RNA) where: Base-Base interactions energy: -474.850 where: short stacking energy: -204.219 Base-Backbone interact. energy: -1.064 local terms energy: -228.450943 where: bonds (distance) C4'-P energy: -45.004 bonds (distance) P-C4' energy: -34.794 flat angles C4'-P-C4' energy: -57.729 flat angles P-C4'-P energy: -31.534 tors. eta vs tors. theta energy: -59.390 Dist. restrs. and SS energy: -109.800 (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: 106 Temperature: 1.200000 Total energy: -797.357703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.357703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.557703 (E_RNA) where: Base-Base interactions energy: -458.619 where: short stacking energy: -189.036 Base-Backbone interact. energy: -0.340 local terms energy: -246.598223 where: bonds (distance) C4'-P energy: -52.169 bonds (distance) P-C4' energy: -54.647 flat angles C4'-P-C4' energy: -56.926 flat angles P-C4'-P energy: -39.607 tors. eta vs tors. theta energy: -43.250 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: 5 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -692.870949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.870949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.070949 (E_RNA) where: Base-Base interactions energy: -369.679 where: short stacking energy: -153.966 Base-Backbone interact. energy: 3.285 local terms energy: -207.677145 where: bonds (distance) C4'-P energy: -51.253 bonds (distance) P-C4' energy: -45.437 flat angles C4'-P-C4' energy: -44.873 flat angles P-C4'-P energy: -36.740 tors. eta vs tors. theta energy: -29.374 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: 9, replica: 4 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -608.848297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.848297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.048297 (E_RNA) where: Base-Base interactions energy: -320.804 where: short stacking energy: -152.782 Base-Backbone interact. energy: 0.064 local terms energy: -196.307527 where: bonds (distance) C4'-P energy: -35.127 bonds (distance) P-C4' energy: -48.352 flat angles C4'-P-C4' energy: -53.250 flat angles P-C4'-P energy: -35.300 tors. eta vs tors. theta energy: -24.278 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: 10, replica: 1 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -496.002645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.002645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.402645 (E_RNA) where: Base-Base interactions energy: -273.201 where: short stacking energy: -120.939 Base-Backbone interact. energy: 0.183 local terms energy: -165.385197 where: bonds (distance) C4'-P energy: -44.074 bonds (distance) P-C4' energy: -47.814 flat angles C4'-P-C4' energy: -30.646 flat angles P-C4'-P energy: -24.999 tors. eta vs tors. theta energy: -17.852 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: 1, replica: 7 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -1035.484427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.484427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.084427 (E_RNA) where: Base-Base interactions energy: -619.057 where: short stacking energy: -256.480 Base-Backbone interact. energy: -1.130 local terms energy: -292.896825 where: bonds (distance) C4'-P energy: -59.262 bonds (distance) P-C4' energy: -58.529 flat angles C4'-P-C4' energy: -62.450 flat angles P-C4'-P energy: -36.756 tors. eta vs tors. theta energy: -75.900 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: 2, replica: 9 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -1016.983247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.983247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.583247 (E_RNA) where: Base-Base interactions energy: -610.137 where: short stacking energy: -254.597 Base-Backbone interact. energy: -1.427 local terms energy: -283.019677 where: bonds (distance) C4'-P energy: -57.319 bonds (distance) P-C4' energy: -57.955 flat angles C4'-P-C4' energy: -61.548 flat angles P-C4'-P energy: -37.928 tors. eta vs tors. theta energy: -68.269 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: 3, replica: 3 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -1000.163062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.163062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.763062 (E_RNA) where: Base-Base interactions energy: -604.090 where: short stacking energy: -244.198 Base-Backbone interact. energy: 0.458 local terms energy: -274.130795 where: bonds (distance) C4'-P energy: -53.212 bonds (distance) P-C4' energy: -57.622 flat angles C4'-P-C4' energy: -56.702 flat angles P-C4'-P energy: -38.054 tors. eta vs tors. theta energy: -68.541 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: 4, replica: 2 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -947.618283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.618283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.218283 (E_RNA) where: Base-Base interactions energy: -587.094 where: short stacking energy: -242.154 Base-Backbone interact. energy: 3.789 local terms energy: -241.912758 where: bonds (distance) C4'-P energy: -41.748 bonds (distance) P-C4' energy: -53.048 flat angles C4'-P-C4' energy: -66.070 flat angles P-C4'-P energy: -28.702 tors. eta vs tors. theta energy: -52.346 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: 5, replica: 10 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -935.779965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.779965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.779965 (E_RNA) where: Base-Base interactions energy: -575.845 where: short stacking energy: -218.542 Base-Backbone interact. energy: -2.092 local terms energy: -240.843204 where: bonds (distance) C4'-P energy: -47.619 bonds (distance) P-C4' energy: -49.872 flat angles C4'-P-C4' energy: -55.948 flat angles P-C4'-P energy: -27.710 tors. eta vs tors. theta energy: -59.693 Dist. restrs. and SS energy: -117.000 (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: 107 Temperature: 1.150000 Total energy: -860.465426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.465426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.665426 (E_RNA) where: Base-Base interactions energy: -506.240 where: short stacking energy: -226.309 Base-Backbone interact. energy: -2.236 local terms energy: -251.189988 where: bonds (distance) C4'-P energy: -53.567 bonds (distance) P-C4' energy: -47.497 flat angles C4'-P-C4' energy: -53.846 flat angles P-C4'-P energy: -33.591 tors. eta vs tors. theta energy: -62.690 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: 7, replica: 6 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -791.397114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.397114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.597114 (E_RNA) where: Base-Base interactions energy: -485.951 where: short stacking energy: -198.686 Base-Backbone interact. energy: -0.323 local terms energy: -213.322907 where: bonds (distance) C4'-P energy: -44.620 bonds (distance) P-C4' energy: -45.196 flat angles C4'-P-C4' energy: -50.912 flat angles P-C4'-P energy: -30.039 tors. eta vs tors. theta energy: -42.555 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: 5 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -712.149555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.149555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.749555 (E_RNA) where: Base-Base interactions energy: -387.245 where: short stacking energy: -156.256 Base-Backbone interact. energy: -2.926 local terms energy: -199.578289 where: bonds (distance) C4'-P energy: -37.045 bonds (distance) P-C4' energy: -51.331 flat angles C4'-P-C4' energy: -52.356 flat angles P-C4'-P energy: -24.466 tors. eta vs tors. theta energy: -34.380 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: 9, replica: 4 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -592.364829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.364829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.364829 (E_RNA) where: Base-Base interactions energy: -333.162 where: short stacking energy: -156.229 Base-Backbone interact. energy: -0.536 local terms energy: -168.666880 where: bonds (distance) C4'-P energy: -42.391 bonds (distance) P-C4' energy: -42.160 flat angles C4'-P-C4' energy: -38.451 flat angles P-C4'-P energy: -19.822 tors. eta vs tors. theta energy: -25.843 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: 10, replica: 1 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -511.574010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.574010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.974010 (E_RNA) where: Base-Base interactions energy: -294.193 where: short stacking energy: -121.035 Base-Backbone interact. energy: 0.109 local terms energy: -159.889790 where: bonds (distance) C4'-P energy: -37.995 bonds (distance) P-C4' energy: -40.578 flat angles C4'-P-C4' energy: -45.173 flat angles P-C4'-P energy: -16.929 tors. eta vs tors. theta energy: -19.214 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: 1, replica: 7 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -1021.479129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.479129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.079129 (E_RNA) where: Base-Base interactions energy: -611.071 where: short stacking energy: -253.314 Base-Backbone interact. energy: -0.553 local terms energy: -287.455986 where: bonds (distance) C4'-P energy: -55.438 bonds (distance) P-C4' energy: -54.652 flat angles C4'-P-C4' energy: -63.236 flat angles P-C4'-P energy: -43.169 tors. eta vs tors. theta energy: -70.961 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: 2, replica: 9 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -1005.022293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.022293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.422293 (E_RNA) where: Base-Base interactions energy: -617.895 where: short stacking energy: -248.623 Base-Backbone interact. energy: 2.368 local terms energy: -268.895902 where: bonds (distance) C4'-P energy: -53.490 bonds (distance) P-C4' energy: -49.461 flat angles C4'-P-C4' energy: -62.299 flat angles P-C4'-P energy: -31.367 tors. eta vs tors. theta energy: -72.279 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: 3, replica: 3 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -978.657600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.657600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.657600 (E_RNA) where: Base-Base interactions energy: -605.615 where: short stacking energy: -245.068 Base-Backbone interact. energy: -0.352 local terms energy: -255.690011 where: bonds (distance) C4'-P energy: -47.027 bonds (distance) P-C4' energy: -61.061 flat angles C4'-P-C4' energy: -48.663 flat angles P-C4'-P energy: -37.154 tors. eta vs tors. theta energy: -61.787 Dist. restrs. and SS energy: -117.000 (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: 108 Temperature: 1.050000 Total energy: -950.664552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.664552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.264552 (E_RNA) where: Base-Base interactions energy: -569.840 where: short stacking energy: -223.235 Base-Backbone interact. energy: -0.417 local terms energy: -258.008334 where: bonds (distance) C4'-P energy: -45.297 bonds (distance) P-C4' energy: -60.119 flat angles C4'-P-C4' energy: -63.137 flat angles P-C4'-P energy: -34.415 tors. eta vs tors. theta energy: -55.040 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: 5, replica: 10 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -928.330772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.330772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.930772 (E_RNA) where: Base-Base interactions energy: -567.315 where: short stacking energy: -224.014 Base-Backbone interact. energy: 1.365 local terms energy: -248.980289 where: bonds (distance) C4'-P energy: -45.619 bonds (distance) P-C4' energy: -46.056 flat angles C4'-P-C4' energy: -54.528 flat angles P-C4'-P energy: -38.017 tors. eta vs tors. theta energy: -64.760 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: 6, replica: 8 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -887.786426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.786426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.386426 (E_RNA) where: Base-Base interactions energy: -527.005 where: short stacking energy: -212.077 Base-Backbone interact. energy: -1.139 local terms energy: -237.242558 where: bonds (distance) C4'-P energy: -50.883 bonds (distance) P-C4' energy: -48.939 flat angles C4'-P-C4' energy: -47.697 flat angles P-C4'-P energy: -31.337 tors. eta vs tors. theta energy: -58.387 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: 7, replica: 6 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -778.953623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.953623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.353623 (E_RNA) where: Base-Base interactions energy: -473.421 where: short stacking energy: -198.503 Base-Backbone interact. energy: -4.511 local terms energy: -207.421959 where: bonds (distance) C4'-P energy: -36.871 bonds (distance) P-C4' energy: -48.471 flat angles C4'-P-C4' energy: -46.844 flat angles P-C4'-P energy: -27.186 tors. eta vs tors. theta energy: -48.049 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: 8, replica: 5 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -710.559490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.559490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.759490 (E_RNA) where: Base-Base interactions energy: -404.260 where: short stacking energy: -161.562 Base-Backbone interact. energy: -0.536 local terms energy: -186.962756 where: bonds (distance) C4'-P energy: -42.835 bonds (distance) P-C4' energy: -48.166 flat angles C4'-P-C4' energy: -37.099 flat angles P-C4'-P energy: -25.627 tors. eta vs tors. theta energy: -33.236 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: 9, replica: 4 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -611.600836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.600836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.800836 (E_RNA) where: Base-Base interactions energy: -328.297 where: short stacking energy: -147.227 Base-Backbone interact. energy: -3.254 local terms energy: -188.249794 where: bonds (distance) C4'-P energy: -36.861 bonds (distance) P-C4' energy: -38.381 flat angles C4'-P-C4' energy: -51.229 flat angles P-C4'-P energy: -32.535 tors. eta vs tors. theta energy: -29.243 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: 10, replica: 1 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -536.843282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.843282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.643282 (E_RNA) where: Base-Base interactions energy: -293.806 where: short stacking energy: -137.608 Base-Backbone interact. energy: -1.980 local terms energy: -188.857482 where: bonds (distance) C4'-P energy: -44.410 bonds (distance) P-C4' energy: -47.075 flat angles C4'-P-C4' energy: -44.161 flat angles P-C4'-P energy: -29.287 tors. eta vs tors. theta energy: -23.924 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: 1, replica: 7 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -1029.800890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.800890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.400890 (E_RNA) where: Base-Base interactions energy: -613.629 where: short stacking energy: -266.159 Base-Backbone interact. energy: 0.779 local terms energy: -294.551376 where: bonds (distance) C4'-P energy: -53.605 bonds (distance) P-C4' energy: -53.739 flat angles C4'-P-C4' energy: -61.238 flat angles P-C4'-P energy: -45.991 tors. eta vs tors. theta energy: -79.978 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: 2, replica: 9 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -1005.082879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.082879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.682879 (E_RNA) where: Base-Base interactions energy: -603.043 where: short stacking energy: -250.279 Base-Backbone interact. energy: -2.121 local terms energy: -277.518663 where: bonds (distance) C4'-P energy: -53.105 bonds (distance) P-C4' energy: -56.707 flat angles C4'-P-C4' energy: -57.218 flat angles P-C4'-P energy: -46.783 tors. eta vs tors. theta energy: -63.706 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: 3, replica: 3 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -971.124357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.124357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.524357 (E_RNA) where: Base-Base interactions energy: -589.042 where: short stacking energy: -223.158 Base-Backbone interact. energy: -2.315 local terms energy: -259.167059 where: bonds (distance) C4'-P energy: -50.995 bonds (distance) P-C4' energy: -49.908 flat angles C4'-P-C4' energy: -57.812 flat angles P-C4'-P energy: -43.635 tors. eta vs tors. theta energy: -56.817 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: 4, replica: 2 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -930.848835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.848835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.448835 (E_RNA) where: Base-Base interactions energy: -561.518 where: short stacking energy: -215.910 Base-Backbone interact. energy: 6.413 local terms energy: -253.343902 where: bonds (distance) C4'-P energy: -51.860 bonds (distance) P-C4' energy: -59.484 flat angles C4'-P-C4' energy: -61.822 flat angles P-C4'-P energy: -28.671 tors. eta vs tors. theta energy: -51.507 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: 5, replica: 10 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -918.990205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.990205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.590205 (E_RNA) where: Base-Base interactions energy: -566.558 where: short stacking energy: -223.847 Base-Backbone interact. energy: -0.585 local terms energy: -238.447559 where: bonds (distance) C4'-P energy: -55.938 bonds (distance) P-C4' energy: -36.517 flat angles C4'-P-C4' energy: -49.314 flat angles P-C4'-P energy: -34.469 tors. eta vs tors. theta energy: -62.209 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: 6, replica: 8 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -889.532350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.532350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.932350 (E_RNA) where: Base-Base interactions energy: -518.827 where: short stacking energy: -211.349 Base-Backbone interact. energy: -0.335 local terms energy: -249.770747 where: bonds (distance) C4'-P energy: -52.572 bonds (distance) P-C4' energy: -52.124 flat angles C4'-P-C4' energy: -48.673 flat angles P-C4'-P energy: -34.120 tors. eta vs tors. theta energy: -62.282 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: 7, replica: 6 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -790.623662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.623662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.023662 (E_RNA) where: Base-Base interactions energy: -476.695 where: short stacking energy: -191.380 Base-Backbone interact. energy: -0.296 local terms energy: -220.032666 where: bonds (distance) C4'-P energy: -46.122 bonds (distance) P-C4' energy: -43.701 flat angles C4'-P-C4' energy: -48.342 flat angles P-C4'-P energy: -29.932 tors. eta vs tors. theta energy: -51.936 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: 8, replica: 5 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -776.502951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.502951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.502951 (E_RNA) where: Base-Base interactions energy: -455.485 where: short stacking energy: -183.894 Base-Backbone interact. energy: -0.858 local terms energy: -203.159167 where: bonds (distance) C4'-P energy: -42.119 bonds (distance) P-C4' energy: -42.704 flat angles C4'-P-C4' energy: -40.463 flat angles P-C4'-P energy: -29.842 tors. eta vs tors. theta energy: -48.032 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -588.904751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.904751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.104751 (E_RNA) where: Base-Base interactions energy: -309.446 where: short stacking energy: -134.139 Base-Backbone interact. energy: 0.488 local terms energy: -188.146127 where: bonds (distance) C4'-P energy: -48.373 bonds (distance) P-C4' energy: -46.093 flat angles C4'-P-C4' energy: -44.601 flat angles P-C4'-P energy: -27.533 tors. eta vs tors. theta energy: -21.547 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: 10, replica: 1 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -552.636010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.636010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.636010 (E_RNA) where: Base-Base interactions energy: -320.943 where: short stacking energy: -132.897 Base-Backbone interact. energy: -0.503 local terms energy: -177.190514 where: bonds (distance) C4'-P energy: -45.212 bonds (distance) P-C4' energy: -46.233 flat angles C4'-P-C4' energy: -46.510 flat angles P-C4'-P energy: -15.679 tors. eta vs tors. theta energy: -23.556 Dist. restrs. and SS energy: -54.000 (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: 110 Temperature: 0.900000 Total energy: -1026.301769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.301769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.901769 (E_RNA) where: Base-Base interactions energy: -616.031 where: short stacking energy: -267.392 Base-Backbone interact. energy: -2.108 local terms energy: -285.762812 where: bonds (distance) C4'-P energy: -59.242 bonds (distance) P-C4' energy: -56.857 flat angles C4'-P-C4' energy: -56.010 flat angles P-C4'-P energy: -34.397 tors. eta vs tors. theta energy: -79.256 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: 2, replica: 7 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -1027.718662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.718662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.318662 (E_RNA) where: Base-Base interactions energy: -624.990 where: short stacking energy: -261.282 Base-Backbone interact. energy: 0.367 local terms energy: -280.695466 where: bonds (distance) C4'-P energy: -45.337 bonds (distance) P-C4' energy: -59.804 flat angles C4'-P-C4' energy: -64.567 flat angles P-C4'-P energy: -38.743 tors. eta vs tors. theta energy: -72.244 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: 3, replica: 3 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -983.168698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.168698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.768698 (E_RNA) where: Base-Base interactions energy: -595.951 where: short stacking energy: -230.875 Base-Backbone interact. energy: -0.482 local terms energy: -264.336127 where: bonds (distance) C4'-P energy: -53.217 bonds (distance) P-C4' energy: -50.797 flat angles C4'-P-C4' energy: -55.890 flat angles P-C4'-P energy: -43.070 tors. eta vs tors. theta energy: -61.363 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: 4, replica: 2 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -940.304522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.304522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.704522 (E_RNA) where: Base-Base interactions energy: -570.028 where: short stacking energy: -237.274 Base-Backbone interact. energy: -0.509 local terms energy: -249.167367 where: bonds (distance) C4'-P energy: -49.293 bonds (distance) P-C4' energy: -44.892 flat angles C4'-P-C4' energy: -59.794 flat angles P-C4'-P energy: -35.942 tors. eta vs tors. theta energy: -59.246 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: 5, replica: 10 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -937.963056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.963056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.963056 (E_RNA) where: Base-Base interactions energy: -579.497 where: short stacking energy: -230.367 Base-Backbone interact. energy: -0.908 local terms energy: -249.558112 where: bonds (distance) C4'-P energy: -38.086 bonds (distance) P-C4' energy: -50.008 flat angles C4'-P-C4' energy: -58.027 flat angles P-C4'-P energy: -35.708 tors. eta vs tors. theta energy: -67.728 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: 6, replica: 8 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -874.438912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.438912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.838912 (E_RNA) where: Base-Base interactions energy: -502.472 where: short stacking energy: -229.806 Base-Backbone interact. energy: -0.878 local terms energy: -250.489644 where: bonds (distance) C4'-P energy: -45.340 bonds (distance) P-C4' energy: -56.877 flat angles C4'-P-C4' energy: -57.730 flat angles P-C4'-P energy: -34.229 tors. eta vs tors. theta energy: -56.313 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: 7, replica: 6 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -782.946621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.946621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.346621 (E_RNA) where: Base-Base interactions energy: -477.965 where: short stacking energy: -185.570 Base-Backbone interact. energy: 0.098 local terms energy: -211.480033 where: bonds (distance) C4'-P energy: -39.780 bonds (distance) P-C4' energy: -36.649 flat angles C4'-P-C4' energy: -49.738 flat angles P-C4'-P energy: -36.401 tors. eta vs tors. theta energy: -48.912 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: 8, replica: 5 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -750.498970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.498970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.698970 (E_RNA) where: Base-Base interactions energy: -406.690 where: short stacking energy: -187.213 Base-Backbone interact. energy: -2.712 local terms energy: -222.296791 where: bonds (distance) C4'-P energy: -44.928 bonds (distance) P-C4' energy: -42.562 flat angles C4'-P-C4' energy: -48.032 flat angles P-C4'-P energy: -30.550 tors. eta vs tors. theta energy: -56.225 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: 9, replica: 4 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -617.659811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.659811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.259811 (E_RNA) where: Base-Base interactions energy: -323.992 where: short stacking energy: -151.469 Base-Backbone interact. energy: -0.186 local terms energy: -198.081907 where: bonds (distance) C4'-P energy: -43.055 bonds (distance) P-C4' energy: -33.196 flat angles C4'-P-C4' energy: -46.635 flat angles P-C4'-P energy: -39.129 tors. eta vs tors. theta energy: -36.066 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: 10, replica: 1 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -533.279767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.279767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.479767 (E_RNA) where: Base-Base interactions energy: -293.780 where: short stacking energy: -127.437 Base-Backbone interact. energy: -0.900 local terms energy: -182.799890 where: bonds (distance) C4'-P energy: -47.357 bonds (distance) P-C4' energy: -49.668 flat angles C4'-P-C4' energy: -48.130 flat angles P-C4'-P energy: -27.073 tors. eta vs tors. theta energy: -10.572 Dist. restrs. and SS energy: -55.800 (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: 111 Temperature: 0.900000 Total energy: -1044.609057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.609057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.809057 (E_RNA) where: Base-Base interactions energy: -630.993 where: short stacking energy: -274.458 Base-Backbone interact. energy: -1.340 local terms energy: -293.475894 where: bonds (distance) C4'-P energy: -51.675 bonds (distance) P-C4' energy: -61.742 flat angles C4'-P-C4' energy: -64.023 flat angles P-C4'-P energy: -35.927 tors. eta vs tors. theta energy: -80.108 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: 2, replica: 7 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -1031.964807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.964807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.364807 (E_RNA) where: Base-Base interactions energy: -632.346 where: short stacking energy: -264.434 Base-Backbone interact. energy: 0.624 local terms energy: -279.642633 where: bonds (distance) C4'-P energy: -57.896 bonds (distance) P-C4' energy: -49.161 flat angles C4'-P-C4' energy: -61.728 flat angles P-C4'-P energy: -41.908 tors. eta vs tors. theta energy: -68.949 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: 3, replica: 3 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -971.879465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.879465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.479465 (E_RNA) where: Base-Base interactions energy: -581.357 where: short stacking energy: -230.880 Base-Backbone interact. energy: -1.917 local terms energy: -266.204749 where: bonds (distance) C4'-P energy: -53.029 bonds (distance) P-C4' energy: -53.016 flat angles C4'-P-C4' energy: -56.746 flat angles P-C4'-P energy: -38.240 tors. eta vs tors. theta energy: -65.173 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: 4, replica: 10 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -997.079507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.079507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.679507 (E_RNA) where: Base-Base interactions energy: -605.773 where: short stacking energy: -232.292 Base-Backbone interact. energy: -0.224 local terms energy: -268.682839 where: bonds (distance) C4'-P energy: -53.709 bonds (distance) P-C4' energy: -55.623 flat angles C4'-P-C4' energy: -55.037 flat angles P-C4'-P energy: -44.439 tors. eta vs tors. theta energy: -59.874 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: 5, replica: 2 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -938.964153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.964153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.564153 (E_RNA) where: Base-Base interactions energy: -562.102 where: short stacking energy: -208.630 Base-Backbone interact. energy: -0.072 local terms energy: -254.390239 where: bonds (distance) C4'-P energy: -44.348 bonds (distance) P-C4' energy: -55.698 flat angles C4'-P-C4' energy: -52.844 flat angles P-C4'-P energy: -39.955 tors. eta vs tors. theta energy: -61.545 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: 6, replica: 8 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -877.532342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.532342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.732342 (E_RNA) where: Base-Base interactions energy: -505.976 where: short stacking energy: -224.987 Base-Backbone interact. energy: 0.437 local terms energy: -253.193242 where: bonds (distance) C4'-P energy: -49.685 bonds (distance) P-C4' energy: -58.545 flat angles C4'-P-C4' energy: -50.318 flat angles P-C4'-P energy: -35.469 tors. eta vs tors. theta energy: -59.176 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: 6 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -774.677917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.677917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.877917 (E_RNA) where: Base-Base interactions energy: -459.801 where: short stacking energy: -179.745 Base-Backbone interact. energy: -0.547 local terms energy: -222.529402 where: bonds (distance) C4'-P energy: -46.260 bonds (distance) P-C4' energy: -52.841 flat angles C4'-P-C4' energy: -53.431 flat angles P-C4'-P energy: -27.075 tors. eta vs tors. theta energy: -42.923 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: 5 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -737.258511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.258511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.658511 (E_RNA) where: Base-Base interactions energy: -403.340 where: short stacking energy: -167.728 Base-Backbone interact. energy: 0.337 local terms energy: -213.655386 where: bonds (distance) C4'-P energy: -41.297 bonds (distance) P-C4' energy: -41.314 flat angles C4'-P-C4' energy: -53.930 flat angles P-C4'-P energy: -38.081 tors. eta vs tors. theta energy: -39.033 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: 9, replica: 4 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -623.841498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.841498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.441498 (E_RNA) where: Base-Base interactions energy: -339.354 where: short stacking energy: -140.470 Base-Backbone interact. energy: -0.927 local terms energy: -188.160320 where: bonds (distance) C4'-P energy: -43.222 bonds (distance) P-C4' energy: -51.827 flat angles C4'-P-C4' energy: -45.964 flat angles P-C4'-P energy: -29.187 tors. eta vs tors. theta energy: -17.961 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: 10, replica: 1 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -560.177022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.177022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.577022 (E_RNA) where: Base-Base interactions energy: -311.888 where: short stacking energy: -130.291 Base-Backbone interact. energy: -1.039 local terms energy: -189.650585 where: bonds (distance) C4'-P energy: -46.707 bonds (distance) P-C4' energy: -43.450 flat angles C4'-P-C4' energy: -46.866 flat angles P-C4'-P energy: -23.249 tors. eta vs tors. theta energy: -29.379 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: 1, replica: 9 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -1049.344400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.344400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.744400 (E_RNA) where: Base-Base interactions energy: -633.747 where: short stacking energy: -264.777 Base-Backbone interact. energy: -1.997 local terms energy: -293.000544 where: bonds (distance) C4'-P energy: -58.495 bonds (distance) P-C4' energy: -63.604 flat angles C4'-P-C4' energy: -54.311 flat angles P-C4'-P energy: -38.822 tors. eta vs tors. theta energy: -77.768 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: 2, replica: 7 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -1024.708865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.708865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.308865 (E_RNA) where: Base-Base interactions energy: -631.154 where: short stacking energy: -277.761 Base-Backbone interact. energy: 0.162 local terms energy: -271.316981 where: bonds (distance) C4'-P energy: -55.476 bonds (distance) P-C4' energy: -45.211 flat angles C4'-P-C4' energy: -58.782 flat angles P-C4'-P energy: -33.581 tors. eta vs tors. theta energy: -78.267 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: 3, replica: 10 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -965.858288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.858288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.458288 (E_RNA) where: Base-Base interactions energy: -582.407 where: short stacking energy: -237.127 Base-Backbone interact. energy: -2.035 local terms energy: -259.016050 where: bonds (distance) C4'-P energy: -51.878 bonds (distance) P-C4' energy: -51.828 flat angles C4'-P-C4' energy: -57.804 flat angles P-C4'-P energy: -34.113 tors. eta vs tors. theta energy: -63.393 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: 4, replica: 3 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -925.624072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.624072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.224072 (E_RNA) where: Base-Base interactions energy: -548.249 where: short stacking energy: -223.300 Base-Backbone interact. energy: -2.236 local terms energy: -252.738680 where: bonds (distance) C4'-P energy: -48.079 bonds (distance) P-C4' energy: -50.940 flat angles C4'-P-C4' energy: -55.417 flat angles P-C4'-P energy: -47.558 tors. eta vs tors. theta energy: -50.745 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: 5, replica: 2 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -926.322156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.322156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.522156 (E_RNA) where: Base-Base interactions energy: -555.852 where: short stacking energy: -219.735 Base-Backbone interact. energy: -1.917 local terms energy: -249.752896 where: bonds (distance) C4'-P energy: -50.622 bonds (distance) P-C4' energy: -56.545 flat angles C4'-P-C4' energy: -55.686 flat angles P-C4'-P energy: -31.942 tors. eta vs tors. theta energy: -54.958 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: 6, replica: 8 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -886.963792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.963792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.163792 (E_RNA) where: Base-Base interactions energy: -517.235 where: short stacking energy: -197.873 Base-Backbone interact. energy: -0.776 local terms energy: -250.152369 where: bonds (distance) C4'-P energy: -51.880 bonds (distance) P-C4' energy: -46.993 flat angles C4'-P-C4' energy: -54.912 flat angles P-C4'-P energy: -41.974 tors. eta vs tors. theta energy: -54.394 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: 6 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -780.945939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.945939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.745939 (E_RNA) where: Base-Base interactions energy: -468.004 where: short stacking energy: -196.978 Base-Backbone interact. energy: -0.431 local terms energy: -224.311458 where: bonds (distance) C4'-P energy: -51.790 bonds (distance) P-C4' energy: -43.781 flat angles C4'-P-C4' energy: -43.678 flat angles P-C4'-P energy: -37.979 tors. eta vs tors. theta energy: -47.083 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: 8, replica: 5 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -711.414768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.414768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.214768 (E_RNA) where: Base-Base interactions energy: -378.872 where: short stacking energy: -153.997 Base-Backbone interact. energy: -2.103 local terms energy: -215.239310 where: bonds (distance) C4'-P energy: -50.442 bonds (distance) P-C4' energy: -56.363 flat angles C4'-P-C4' energy: -55.952 flat angles P-C4'-P energy: -26.889 tors. eta vs tors. theta energy: -25.593 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: 1 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -590.839832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.839832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.239832 (E_RNA) where: Base-Base interactions energy: -347.414 where: short stacking energy: -151.420 Base-Backbone interact. energy: 1.574 local terms energy: -187.399719 where: bonds (distance) C4'-P energy: -35.183 bonds (distance) P-C4' energy: -54.164 flat angles C4'-P-C4' energy: -40.252 flat angles P-C4'-P energy: -20.182 tors. eta vs tors. theta energy: -37.618 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: 10, replica: 4 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -583.745962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.745962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.345962 (E_RNA) where: Base-Base interactions energy: -288.536 where: short stacking energy: -148.661 Base-Backbone interact. energy: 0.326 local terms energy: -200.135337 where: bonds (distance) C4'-P energy: -45.477 bonds (distance) P-C4' energy: -43.722 flat angles C4'-P-C4' energy: -49.140 flat angles P-C4'-P energy: -22.122 tors. eta vs tors. theta energy: -39.674 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: 113 Temperature: 0.900000 Total energy: -1041.676334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.676334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.076334 (E_RNA) where: Base-Base interactions energy: -626.721 where: short stacking energy: -238.367 Base-Backbone interact. energy: -1.122 local terms energy: -293.233380 where: bonds (distance) C4'-P energy: -62.467 bonds (distance) P-C4' energy: -62.012 flat angles C4'-P-C4' energy: -56.402 flat angles P-C4'-P energy: -38.447 tors. eta vs tors. theta energy: -73.905 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: 2, replica: 7 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -1022.428776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.428776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.028776 (E_RNA) where: Base-Base interactions energy: -620.662 where: short stacking energy: -278.234 Base-Backbone interact. energy: -1.960 local terms energy: -277.406756 where: bonds (distance) C4'-P energy: -47.829 bonds (distance) P-C4' energy: -61.010 flat angles C4'-P-C4' energy: -53.643 flat angles P-C4'-P energy: -38.625 tors. eta vs tors. theta energy: -76.300 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: 3, replica: 10 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -965.586522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.586522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.186522 (E_RNA) where: Base-Base interactions energy: -584.647 where: short stacking energy: -220.670 Base-Backbone interact. energy: -0.932 local terms energy: -257.608090 where: bonds (distance) C4'-P energy: -48.657 bonds (distance) P-C4' energy: -48.680 flat angles C4'-P-C4' energy: -52.123 flat angles P-C4'-P energy: -46.300 tors. eta vs tors. theta energy: -61.848 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: 4, replica: 2 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -931.119988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.119988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.519988 (E_RNA) where: Base-Base interactions energy: -577.462 where: short stacking energy: -241.557 Base-Backbone interact. energy: -0.963 local terms energy: -232.094886 where: bonds (distance) C4'-P energy: -44.883 bonds (distance) P-C4' energy: -49.169 flat angles C4'-P-C4' energy: -49.638 flat angles P-C4'-P energy: -37.122 tors. eta vs tors. theta energy: -51.284 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: 5, replica: 3 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -895.226964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.226964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.426964 (E_RNA) where: Base-Base interactions energy: -536.992 where: short stacking energy: -219.742 Base-Backbone interact. energy: -0.961 local terms energy: -238.473912 where: bonds (distance) C4'-P energy: -44.449 bonds (distance) P-C4' energy: -46.656 flat angles C4'-P-C4' energy: -54.692 flat angles P-C4'-P energy: -43.255 tors. eta vs tors. theta energy: -49.423 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: 6, replica: 8 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -886.179729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.179729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.379729 (E_RNA) where: Base-Base interactions energy: -529.875 where: short stacking energy: -214.197 Base-Backbone interact. energy: 0.374 local terms energy: -237.878917 where: bonds (distance) C4'-P energy: -48.572 bonds (distance) P-C4' energy: -50.235 flat angles C4'-P-C4' energy: -58.884 flat angles P-C4'-P energy: -30.843 tors. eta vs tors. theta energy: -49.346 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: 6 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -765.264439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.264439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.664439 (E_RNA) where: Base-Base interactions energy: -452.846 where: short stacking energy: -170.099 Base-Backbone interact. energy: -1.914 local terms energy: -216.904640 where: bonds (distance) C4'-P energy: -48.492 bonds (distance) P-C4' energy: -51.042 flat angles C4'-P-C4' energy: -48.200 flat angles P-C4'-P energy: -32.750 tors. eta vs tors. theta energy: -36.421 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: 8, replica: 5 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -697.958968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.958968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.358968 (E_RNA) where: Base-Base interactions energy: -368.756 where: short stacking energy: -143.650 Base-Backbone interact. energy: -1.226 local terms energy: -207.377447 where: bonds (distance) C4'-P energy: -50.581 bonds (distance) P-C4' energy: -42.131 flat angles C4'-P-C4' energy: -52.407 flat angles P-C4'-P energy: -32.519 tors. eta vs tors. theta energy: -29.739 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: 9, replica: 1 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -608.183721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.183721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.383721 (E_RNA) where: Base-Base interactions energy: -344.748 where: short stacking energy: -151.920 Base-Backbone interact. energy: -0.531 local terms energy: -207.104184 where: bonds (distance) C4'-P energy: -42.705 bonds (distance) P-C4' energy: -48.774 flat angles C4'-P-C4' energy: -42.378 flat angles P-C4'-P energy: -35.218 tors. eta vs tors. theta energy: -38.029 Dist. restrs. and SS energy: -55.800 (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: 113 Temperature: 1.350000 Total energy: -554.229519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.229519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.629519 (E_RNA) where: Base-Base interactions energy: -287.903 where: short stacking energy: -133.995 Base-Backbone interact. energy: 2.531 local terms energy: -184.257366 where: bonds (distance) C4'-P energy: -53.473 bonds (distance) P-C4' energy: -41.253 flat angles C4'-P-C4' energy: -46.821 flat angles P-C4'-P energy: -24.838 tors. eta vs tors. theta energy: -17.872 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: 1, replica: 9 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -1042.635418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.635418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.835418 (E_RNA) where: Base-Base interactions energy: -636.277 where: short stacking energy: -269.001 Base-Backbone interact. energy: 0.427 local terms energy: -287.985276 where: bonds (distance) C4'-P energy: -56.786 bonds (distance) P-C4' energy: -50.401 flat angles C4'-P-C4' energy: -62.934 flat angles P-C4'-P energy: -44.338 tors. eta vs tors. theta energy: -73.527 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: 2, replica: 7 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -1006.739853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.739853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.339853 (E_RNA) where: Base-Base interactions energy: -600.952 where: short stacking energy: -251.974 Base-Backbone interact. energy: -0.949 local terms energy: -282.438732 where: bonds (distance) C4'-P energy: -55.239 bonds (distance) P-C4' energy: -62.401 flat angles C4'-P-C4' energy: -58.452 flat angles P-C4'-P energy: -33.720 tors. eta vs tors. theta energy: -72.627 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: 3, replica: 10 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -974.322051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.322051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.922051 (E_RNA) where: Base-Base interactions energy: -599.160 where: short stacking energy: -222.516 Base-Backbone interact. energy: 0.542 local terms energy: -253.303998 where: bonds (distance) C4'-P energy: -57.626 bonds (distance) P-C4' energy: -47.761 flat angles C4'-P-C4' energy: -46.512 flat angles P-C4'-P energy: -38.710 tors. eta vs tors. theta energy: -62.696 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: 4, replica: 2 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -935.220958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.220958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.220958 (E_RNA) where: Base-Base interactions energy: -564.763 where: short stacking energy: -214.601 Base-Backbone interact. energy: -0.870 local terms energy: -252.588332 where: bonds (distance) C4'-P energy: -48.935 bonds (distance) P-C4' energy: -53.776 flat angles C4'-P-C4' energy: -59.142 flat angles P-C4'-P energy: -32.057 tors. eta vs tors. theta energy: -58.678 Dist. restrs. and SS energy: -117.000 (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: 114 Temperature: 1.100000 Total energy: -932.752530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.752530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.152530 (E_RNA) where: Base-Base interactions energy: -560.629 where: short stacking energy: -230.438 Base-Backbone interact. energy: -0.612 local terms energy: -250.911073 where: bonds (distance) C4'-P energy: -47.546 bonds (distance) P-C4' energy: -48.253 flat angles C4'-P-C4' energy: -50.112 flat angles P-C4'-P energy: -42.335 tors. eta vs tors. theta energy: -62.665 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: 6, replica: 3 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -916.344820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.344820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.944820 (E_RNA) where: Base-Base interactions energy: -539.029 where: short stacking energy: -215.359 Base-Backbone interact. energy: -0.349 local terms energy: -254.567316 where: bonds (distance) C4'-P energy: -56.228 bonds (distance) P-C4' energy: -48.772 flat angles C4'-P-C4' energy: -53.377 flat angles P-C4'-P energy: -40.487 tors. eta vs tors. theta energy: -55.704 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: 7, replica: 6 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -744.891661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.891661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.291661 (E_RNA) where: Base-Base interactions energy: -460.225 where: short stacking energy: -171.580 Base-Backbone interact. energy: -1.810 local terms energy: -189.256443 where: bonds (distance) C4'-P energy: -33.862 bonds (distance) P-C4' energy: -39.576 flat angles C4'-P-C4' energy: -53.643 flat angles P-C4'-P energy: -27.949 tors. eta vs tors. theta energy: -34.226 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: 8, replica: 5 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -716.756180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.756180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.156180 (E_RNA) where: Base-Base interactions energy: -389.543 where: short stacking energy: -172.885 Base-Backbone interact. energy: -1.067 local terms energy: -205.546202 where: bonds (distance) C4'-P energy: -46.781 bonds (distance) P-C4' energy: -46.004 flat angles C4'-P-C4' energy: -49.257 flat angles P-C4'-P energy: -29.388 tors. eta vs tors. theta energy: -34.116 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: 9, replica: 4 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -615.326595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.326595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.926595 (E_RNA) where: Base-Base interactions energy: -331.157 where: short stacking energy: -134.089 Base-Backbone interact. energy: -0.170 local terms energy: -170.598622 where: bonds (distance) C4'-P energy: -37.553 bonds (distance) P-C4' energy: -50.795 flat angles C4'-P-C4' energy: -43.535 flat angles P-C4'-P energy: -27.504 tors. eta vs tors. theta energy: -11.211 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: 10, replica: 1 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -564.003433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.003433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.203433 (E_RNA) where: Base-Base interactions energy: -323.154 where: short stacking energy: -148.208 Base-Backbone interact. energy: 2.860 local terms energy: -187.909148 where: bonds (distance) C4'-P energy: -46.209 bonds (distance) P-C4' energy: -45.659 flat angles C4'-P-C4' energy: -51.967 flat angles P-C4'-P energy: -12.528 tors. eta vs tors. theta energy: -31.545 Dist. restrs. and SS energy: -55.800 (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: 115 Temperature: 0.900000 Total energy: -1039.328615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.328615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.728615 (E_RNA) where: Base-Base interactions energy: -627.989 where: short stacking energy: -254.839 Base-Backbone interact. energy: -0.524 local terms energy: -290.215470 where: bonds (distance) C4'-P energy: -56.991 bonds (distance) P-C4' energy: -58.202 flat angles C4'-P-C4' energy: -61.222 flat angles P-C4'-P energy: -37.701 tors. eta vs tors. theta energy: -76.100 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: 2, replica: 7 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -1005.445421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.445421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.845421 (E_RNA) where: Base-Base interactions energy: -614.179 where: short stacking energy: -272.776 Base-Backbone interact. energy: 3.298 local terms energy: -273.964879 where: bonds (distance) C4'-P energy: -45.099 bonds (distance) P-C4' energy: -47.239 flat angles C4'-P-C4' energy: -62.532 flat angles P-C4'-P energy: -38.915 tors. eta vs tors. theta energy: -80.180 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: 3, replica: 10 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -984.925977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.925977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.325977 (E_RNA) where: Base-Base interactions energy: -597.666 where: short stacking energy: -247.553 Base-Backbone interact. energy: -0.150 local terms energy: -266.509937 where: bonds (distance) C4'-P energy: -42.386 bonds (distance) P-C4' energy: -53.085 flat angles C4'-P-C4' energy: -60.277 flat angles P-C4'-P energy: -39.572 tors. eta vs tors. theta energy: -71.189 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: 4, replica: 8 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -968.577898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.577898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.977898 (E_RNA) where: Base-Base interactions energy: -593.568 where: short stacking energy: -246.102 Base-Backbone interact. energy: 2.498 local terms energy: -256.907434 where: bonds (distance) C4'-P energy: -46.784 bonds (distance) P-C4' energy: -49.524 flat angles C4'-P-C4' energy: -53.899 flat angles P-C4'-P energy: -37.563 tors. eta vs tors. theta energy: -69.138 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: 5, replica: 2 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -939.452021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.452021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.852021 (E_RNA) where: Base-Base interactions energy: -588.109 where: short stacking energy: -233.399 Base-Backbone interact. energy: -0.722 local terms energy: -230.020832 where: bonds (distance) C4'-P energy: -37.978 bonds (distance) P-C4' energy: -51.211 flat angles C4'-P-C4' energy: -52.122 flat angles P-C4'-P energy: -31.619 tors. eta vs tors. theta energy: -57.091 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: 6, replica: 3 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -916.775314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.775314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.575314 (E_RNA) where: Base-Base interactions energy: -544.074 where: short stacking energy: -223.273 Base-Backbone interact. energy: -0.466 local terms energy: -257.035136 where: bonds (distance) C4'-P energy: -52.563 bonds (distance) P-C4' energy: -47.470 flat angles C4'-P-C4' energy: -55.735 flat angles P-C4'-P energy: -36.650 tors. eta vs tors. theta energy: -64.617 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: 115 Temperature: 1.200000 Total energy: -779.293061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.293061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.293061 (E_RNA) where: Base-Base interactions energy: -467.009 where: short stacking energy: -190.887 Base-Backbone interact. energy: 0.254 local terms energy: -222.538496 where: bonds (distance) C4'-P energy: -35.093 bonds (distance) P-C4' energy: -55.175 flat angles C4'-P-C4' energy: -56.638 flat angles P-C4'-P energy: -37.055 tors. eta vs tors. theta energy: -38.578 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: 8, replica: 4 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -690.509366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.509366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.909366 (E_RNA) where: Base-Base interactions energy: -384.340 where: short stacking energy: -149.305 Base-Backbone interact. energy: -0.002 local terms energy: -185.566801 where: bonds (distance) C4'-P energy: -47.139 bonds (distance) P-C4' energy: -40.096 flat angles C4'-P-C4' energy: -43.973 flat angles P-C4'-P energy: -23.832 tors. eta vs tors. theta energy: -30.527 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: 9, replica: 5 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -717.020958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.020958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.220958 (E_RNA) where: Base-Base interactions energy: -402.057 where: short stacking energy: -165.807 Base-Backbone interact. energy: -1.473 local terms energy: -194.691163 where: bonds (distance) C4'-P energy: -41.643 bonds (distance) P-C4' energy: -39.976 flat angles C4'-P-C4' energy: -48.705 flat angles P-C4'-P energy: -28.761 tors. eta vs tors. theta energy: -35.606 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: 10, replica: 1 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -523.026300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.026300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.426300 (E_RNA) where: Base-Base interactions energy: -293.190 where: short stacking energy: -134.052 Base-Backbone interact. energy: 1.196 local terms energy: -173.432375 where: bonds (distance) C4'-P energy: -48.517 bonds (distance) P-C4' energy: -36.728 flat angles C4'-P-C4' energy: -51.606 flat angles P-C4'-P energy: -17.036 tors. eta vs tors. theta energy: -19.546 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: 1, replica: 7 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -1009.236101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.236101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.636101 (E_RNA) where: Base-Base interactions energy: -603.641 where: short stacking energy: -266.762 Base-Backbone interact. energy: -2.062 local terms energy: -282.933183 where: bonds (distance) C4'-P energy: -57.872 bonds (distance) P-C4' energy: -56.635 flat angles C4'-P-C4' energy: -60.550 flat angles P-C4'-P energy: -33.973 tors. eta vs tors. theta energy: -73.902 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: 2, replica: 9 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -1000.720888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.720888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.120888 (E_RNA) where: Base-Base interactions energy: -596.505 where: short stacking energy: -247.083 Base-Backbone interact. energy: -0.851 local terms energy: -282.765272 where: bonds (distance) C4'-P energy: -54.958 bonds (distance) P-C4' energy: -59.283 flat angles C4'-P-C4' energy: -60.832 flat angles P-C4'-P energy: -35.032 tors. eta vs tors. theta energy: -72.660 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: 3, replica: 8 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -989.794444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.794444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.394444 (E_RNA) where: Base-Base interactions energy: -609.012 where: short stacking energy: -246.471 Base-Backbone interact. energy: -0.524 local terms energy: -257.858016 where: bonds (distance) C4'-P energy: -47.543 bonds (distance) P-C4' energy: -49.328 flat angles C4'-P-C4' energy: -57.570 flat angles P-C4'-P energy: -33.319 tors. eta vs tors. theta energy: -70.098 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: 4, replica: 10 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -961.964390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.964390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.164390 (E_RNA) where: Base-Base interactions energy: -572.971 where: short stacking energy: -236.674 Base-Backbone interact. energy: -1.473 local terms energy: -268.720024 where: bonds (distance) C4'-P energy: -52.188 bonds (distance) P-C4' energy: -57.092 flat angles C4'-P-C4' energy: -56.213 flat angles P-C4'-P energy: -36.154 tors. eta vs tors. theta energy: -67.073 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: 5, replica: 3 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -931.934317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.934317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.334317 (E_RNA) where: Base-Base interactions energy: -585.790 where: short stacking energy: -234.876 Base-Backbone interact. energy: -0.822 local terms energy: -224.722451 where: bonds (distance) C4'-P energy: -37.137 bonds (distance) P-C4' energy: -37.071 flat angles C4'-P-C4' energy: -56.110 flat angles P-C4'-P energy: -40.256 tors. eta vs tors. theta energy: -54.148 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: 6, replica: 2 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -877.738955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.738955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.338955 (E_RNA) where: Base-Base interactions energy: -548.324 where: short stacking energy: -225.177 Base-Backbone interact. energy: -0.651 local terms energy: -206.364014 where: bonds (distance) C4'-P energy: -30.770 bonds (distance) P-C4' energy: -45.539 flat angles C4'-P-C4' energy: -55.778 flat angles P-C4'-P energy: -21.056 tors. eta vs tors. theta energy: -53.221 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: 7, replica: 6 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -788.563761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.563761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.963761 (E_RNA) where: Base-Base interactions energy: -475.999 where: short stacking energy: -171.084 Base-Backbone interact. energy: 1.368 local terms energy: -220.332503 where: bonds (distance) C4'-P energy: -44.066 bonds (distance) P-C4' energy: -47.144 flat angles C4'-P-C4' energy: -55.256 flat angles P-C4'-P energy: -29.835 tors. eta vs tors. theta energy: -44.031 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: 8, replica: 4 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -729.335483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.335483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.135483 (E_RNA) where: Base-Base interactions energy: -402.932 where: short stacking energy: -160.573 Base-Backbone interact. energy: -1.292 local terms energy: -209.911490 where: bonds (distance) C4'-P energy: -42.141 bonds (distance) P-C4' energy: -44.867 flat angles C4'-P-C4' energy: -55.592 flat angles P-C4'-P energy: -35.074 tors. eta vs tors. theta energy: -32.239 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: 5 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -674.034544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.034544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.234544 (E_RNA) where: Base-Base interactions energy: -377.696 where: short stacking energy: -152.858 Base-Backbone interact. energy: -0.719 local terms energy: -185.819694 where: bonds (distance) C4'-P energy: -42.174 bonds (distance) P-C4' energy: -45.537 flat angles C4'-P-C4' energy: -52.703 flat angles P-C4'-P energy: -20.214 tors. eta vs tors. theta energy: -25.192 Dist. restrs. and SS energy: -109.800 (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: 116 Temperature: 1.350000 Total energy: -527.259645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.259645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.059645 (E_RNA) where: Base-Base interactions energy: -297.059 where: short stacking energy: -128.133 Base-Backbone interact. energy: 0.056 local terms energy: -178.056738 where: bonds (distance) C4'-P energy: -44.320 bonds (distance) P-C4' energy: -53.530 flat angles C4'-P-C4' energy: -29.708 flat angles P-C4'-P energy: -27.060 tors. eta vs tors. theta energy: -23.438 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: 1, replica: 7 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -1030.118702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.118702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.518702 (E_RNA) where: Base-Base interactions energy: -625.574 where: short stacking energy: -251.657 Base-Backbone interact. energy: 1.914 local terms energy: -285.859417 where: bonds (distance) C4'-P energy: -54.138 bonds (distance) P-C4' energy: -54.716 flat angles C4'-P-C4' energy: -55.311 flat angles P-C4'-P energy: -44.752 tors. eta vs tors. theta energy: -76.943 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: 2, replica: 8 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -1017.430669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.430669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.030669 (E_RNA) where: Base-Base interactions energy: -631.730 where: short stacking energy: -243.337 Base-Backbone interact. energy: 1.044 local terms energy: -264.344168 where: bonds (distance) C4'-P energy: -49.171 bonds (distance) P-C4' energy: -52.172 flat angles C4'-P-C4' energy: -63.343 flat angles P-C4'-P energy: -30.165 tors. eta vs tors. theta energy: -69.493 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: 3, replica: 9 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -1002.002888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.002888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.602888 (E_RNA) where: Base-Base interactions energy: -612.588 where: short stacking energy: -243.140 Base-Backbone interact. energy: -2.797 local terms energy: -264.217871 where: bonds (distance) C4'-P energy: -52.029 bonds (distance) P-C4' energy: -50.133 flat angles C4'-P-C4' energy: -60.646 flat angles P-C4'-P energy: -36.341 tors. eta vs tors. theta energy: -65.068 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: 4, replica: 10 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -966.290339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.290339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.890339 (E_RNA) where: Base-Base interactions energy: -591.336 where: short stacking energy: -233.590 Base-Backbone interact. energy: -1.825 local terms energy: -250.729876 where: bonds (distance) C4'-P energy: -46.757 bonds (distance) P-C4' energy: -48.507 flat angles C4'-P-C4' energy: -52.660 flat angles P-C4'-P energy: -43.269 tors. eta vs tors. theta energy: -59.537 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: 5, replica: 3 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -919.168282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.168282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.768282 (E_RNA) where: Base-Base interactions energy: -548.805 where: short stacking energy: -211.555 Base-Backbone interact. energy: -2.963 local terms energy: -245.000252 where: bonds (distance) C4'-P energy: -51.676 bonds (distance) P-C4' energy: -54.748 flat angles C4'-P-C4' energy: -50.051 flat angles P-C4'-P energy: -34.520 tors. eta vs tors. theta energy: -54.005 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: 6, replica: 2 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -888.835962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.835962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.235962 (E_RNA) where: Base-Base interactions energy: -516.753 where: short stacking energy: -215.587 Base-Backbone interact. energy: 0.878 local terms energy: -252.361062 where: bonds (distance) C4'-P energy: -49.380 bonds (distance) P-C4' energy: -61.064 flat angles C4'-P-C4' energy: -59.575 flat angles P-C4'-P energy: -28.819 tors. eta vs tors. theta energy: -53.523 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: 7, replica: 6 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -774.946701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.946701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.546701 (E_RNA) where: Base-Base interactions energy: -464.536 where: short stacking energy: -179.013 Base-Backbone interact. energy: 2.643 local terms energy: -226.653782 where: bonds (distance) C4'-P energy: -45.882 bonds (distance) P-C4' energy: -55.640 flat angles C4'-P-C4' energy: -51.475 flat angles P-C4'-P energy: -28.146 tors. eta vs tors. theta energy: -45.511 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: 8, replica: 4 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -752.298289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.298289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.498289 (E_RNA) where: Base-Base interactions energy: -422.156 where: short stacking energy: -175.460 Base-Backbone interact. energy: 2.160 local terms energy: -213.501801 where: bonds (distance) C4'-P energy: -36.686 bonds (distance) P-C4' energy: -53.221 flat angles C4'-P-C4' energy: -48.805 flat angles P-C4'-P energy: -39.502 tors. eta vs tors. theta energy: -35.289 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: 9, replica: 5 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -687.082358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.082358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.482358 (E_RNA) where: Base-Base interactions energy: -375.842 where: short stacking energy: -151.153 Base-Backbone interact. energy: 1.260 local terms energy: -191.900961 where: bonds (distance) C4'-P energy: -50.220 bonds (distance) P-C4' energy: -36.995 flat angles C4'-P-C4' energy: -49.114 flat angles P-C4'-P energy: -34.085 tors. eta vs tors. theta energy: -21.487 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: 10, replica: 1 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -588.142069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.142069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.542069 (E_RNA) where: Base-Base interactions energy: -360.651 where: short stacking energy: -156.231 Base-Backbone interact. energy: 0.852 local terms energy: -170.742562 where: bonds (distance) C4'-P energy: -40.773 bonds (distance) P-C4' energy: -42.140 flat angles C4'-P-C4' energy: -32.044 flat angles P-C4'-P energy: -26.839 tors. eta vs tors. theta energy: -28.947 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: 1, replica: 8 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -1035.758741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.758741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.358741 (E_RNA) where: Base-Base interactions energy: -633.245 where: short stacking energy: -256.802 Base-Backbone interact. energy: -1.517 local terms energy: -278.596587 where: bonds (distance) C4'-P energy: -50.674 bonds (distance) P-C4' energy: -58.536 flat angles C4'-P-C4' energy: -50.886 flat angles P-C4'-P energy: -38.429 tors. eta vs tors. theta energy: -80.071 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: 2, replica: 7 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -1013.574635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.574635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.574635 (E_RNA) where: Base-Base interactions energy: -607.141 where: short stacking energy: -251.088 Base-Backbone interact. energy: -1.227 local terms energy: -288.207047 where: bonds (distance) C4'-P energy: -59.064 bonds (distance) P-C4' energy: -58.368 flat angles C4'-P-C4' energy: -60.234 flat angles P-C4'-P energy: -37.274 tors. eta vs tors. theta energy: -73.267 Dist. restrs. and SS energy: -117.000 (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: 118 Temperature: 1.000000 Total energy: -1009.021763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.021763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.621763 (E_RNA) where: Base-Base interactions energy: -608.988 where: short stacking energy: -254.425 Base-Backbone interact. energy: -0.906 local terms energy: -276.727833 where: bonds (distance) C4'-P energy: -55.897 bonds (distance) P-C4' energy: -55.484 flat angles C4'-P-C4' energy: -60.692 flat angles P-C4'-P energy: -35.974 tors. eta vs tors. theta energy: -68.681 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: 4, replica: 10 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -976.348760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.348760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.948760 (E_RNA) where: Base-Base interactions energy: -589.061 where: short stacking energy: -235.759 Base-Backbone interact. energy: -2.507 local terms energy: -262.380996 where: bonds (distance) C4'-P energy: -42.909 bonds (distance) P-C4' energy: -64.943 flat angles C4'-P-C4' energy: -58.956 flat angles P-C4'-P energy: -34.216 tors. eta vs tors. theta energy: -61.357 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: 5, replica: 3 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -899.879434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.879434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.479434 (E_RNA) where: Base-Base interactions energy: -529.593 where: short stacking energy: -218.350 Base-Backbone interact. energy: -1.350 local terms energy: -246.536465 where: bonds (distance) C4'-P energy: -48.580 bonds (distance) P-C4' energy: -50.703 flat angles C4'-P-C4' energy: -54.291 flat angles P-C4'-P energy: -33.575 tors. eta vs tors. theta energy: -59.387 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: 6, replica: 2 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -876.690286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.690286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.890286 (E_RNA) where: Base-Base interactions energy: -510.134 where: short stacking energy: -209.511 Base-Backbone interact. energy: 0.425 local terms energy: -248.181605 where: bonds (distance) C4'-P energy: -47.802 bonds (distance) P-C4' energy: -54.481 flat angles C4'-P-C4' energy: -56.123 flat angles P-C4'-P energy: -36.658 tors. eta vs tors. theta energy: -53.118 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: 4 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -766.341662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.341662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.541662 (E_RNA) where: Base-Base interactions energy: -435.227 where: short stacking energy: -177.317 Base-Backbone interact. energy: -1.181 local terms energy: -211.133676 where: bonds (distance) C4'-P energy: -42.953 bonds (distance) P-C4' energy: -56.908 flat angles C4'-P-C4' energy: -46.305 flat angles P-C4'-P energy: -25.775 tors. eta vs tors. theta energy: -39.193 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: 6 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -812.972533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.972533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.372533 (E_RNA) where: Base-Base interactions energy: -508.061 where: short stacking energy: -182.510 Base-Backbone interact. energy: -1.188 local terms energy: -210.124477 where: bonds (distance) C4'-P energy: -42.606 bonds (distance) P-C4' energy: -47.103 flat angles C4'-P-C4' energy: -42.513 flat angles P-C4'-P energy: -31.134 tors. eta vs tors. theta energy: -46.769 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: 9, replica: 5 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -706.642389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.642389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.042389 (E_RNA) where: Base-Base interactions energy: -387.323 where: short stacking energy: -162.525 Base-Backbone interact. energy: -0.619 local terms energy: -198.100241 where: bonds (distance) C4'-P energy: -43.723 bonds (distance) P-C4' energy: -50.725 flat angles C4'-P-C4' energy: -35.980 flat angles P-C4'-P energy: -34.208 tors. eta vs tors. theta energy: -33.463 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: 10, replica: 1 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -583.319342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.319342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.719342 (E_RNA) where: Base-Base interactions energy: -331.634 where: short stacking energy: -140.700 Base-Backbone interact. energy: 1.452 local terms energy: -195.536912 where: bonds (distance) C4'-P energy: -43.666 bonds (distance) P-C4' energy: -51.601 flat angles C4'-P-C4' energy: -46.878 flat angles P-C4'-P energy: -26.396 tors. eta vs tors. theta energy: -26.996 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: 1, replica: 8 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -1026.561803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.561803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.561803 (E_RNA) where: Base-Base interactions energy: -605.106 where: short stacking energy: -267.027 Base-Backbone interact. energy: -1.541 local terms energy: -302.914656 where: bonds (distance) C4'-P energy: -53.711 bonds (distance) P-C4' energy: -61.567 flat angles C4'-P-C4' energy: -59.664 flat angles P-C4'-P energy: -50.915 tors. eta vs tors. theta energy: -77.057 Dist. restrs. and SS energy: -117.000 (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: 119 Temperature: 0.950000 Total energy: -1031.472948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.472948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.472948 (E_RNA) where: Base-Base interactions energy: -614.883 where: short stacking energy: -263.899 Base-Backbone interact. energy: -1.175 local terms energy: -298.414980 where: bonds (distance) C4'-P energy: -56.477 bonds (distance) P-C4' energy: -54.993 flat angles C4'-P-C4' energy: -61.905 flat angles P-C4'-P energy: -43.093 tors. eta vs tors. theta energy: -81.948 Dist. restrs. and SS energy: -117.000 (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: 119 Temperature: 1.000000 Total energy: -1003.521457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.521457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.921457 (E_RNA) where: Base-Base interactions energy: -616.403 where: short stacking energy: -261.001 Base-Backbone interact. energy: 0.743 local terms energy: -267.261331 where: bonds (distance) C4'-P energy: -56.972 bonds (distance) P-C4' energy: -46.267 flat angles C4'-P-C4' energy: -51.821 flat angles P-C4'-P energy: -37.967 tors. eta vs tors. theta energy: -74.234 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: 4, replica: 10 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -963.577838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.577838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.177838 (E_RNA) where: Base-Base interactions energy: -573.609 where: short stacking energy: -233.457 Base-Backbone interact. energy: 0.249 local terms energy: -267.817942 where: bonds (distance) C4'-P energy: -52.631 bonds (distance) P-C4' energy: -50.821 flat angles C4'-P-C4' energy: -57.852 flat angles P-C4'-P energy: -33.727 tors. eta vs tors. theta energy: -72.786 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: 5, replica: 3 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -914.419508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.419508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.819508 (E_RNA) where: Base-Base interactions energy: -560.188 where: short stacking energy: -216.074 Base-Backbone interact. energy: -2.139 local terms energy: -231.492666 where: bonds (distance) C4'-P energy: -44.423 bonds (distance) P-C4' energy: -52.487 flat angles C4'-P-C4' energy: -57.085 flat angles P-C4'-P energy: -31.818 tors. eta vs tors. theta energy: -45.680 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: 6, replica: 2 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -860.618290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.618290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.218290 (E_RNA) where: Base-Base interactions energy: -524.548 where: short stacking energy: -210.030 Base-Backbone interact. energy: 4.901 local terms energy: -218.570964 where: bonds (distance) C4'-P energy: -48.881 bonds (distance) P-C4' energy: -47.776 flat angles C4'-P-C4' energy: -50.021 flat angles P-C4'-P energy: -32.232 tors. eta vs tors. theta energy: -39.661 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: 7, replica: 4 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -752.824493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.824493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.824493 (E_RNA) where: Base-Base interactions energy: -417.422 where: short stacking energy: -166.538 Base-Backbone interact. energy: -0.821 local terms energy: -217.582297 where: bonds (distance) C4'-P energy: -55.775 bonds (distance) P-C4' energy: -48.784 flat angles C4'-P-C4' energy: -51.148 flat angles P-C4'-P energy: -34.882 tors. eta vs tors. theta energy: -26.994 Dist. restrs. and SS energy: -117.000 (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: 119 Temperature: 1.250000 Total energy: -761.397415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.397415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.397415 (E_RNA) where: Base-Base interactions energy: -471.922 where: short stacking energy: -189.931 Base-Backbone interact. energy: 0.612 local terms energy: -200.086733 where: bonds (distance) C4'-P energy: -44.148 bonds (distance) P-C4' energy: -44.207 flat angles C4'-P-C4' energy: -46.495 flat angles P-C4'-P energy: -29.759 tors. eta vs tors. theta energy: -35.478 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: 9, replica: 5 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -697.101853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.101853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.701853 (E_RNA) where: Base-Base interactions energy: -396.515 where: short stacking energy: -157.520 Base-Backbone interact. energy: -1.033 local terms energy: -177.154098 where: bonds (distance) C4'-P energy: -41.586 bonds (distance) P-C4' energy: -45.779 flat angles C4'-P-C4' energy: -41.346 flat angles P-C4'-P energy: -19.146 tors. eta vs tors. theta energy: -29.297 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: 10, replica: 1 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -546.756904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.756904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.756904 (E_RNA) where: Base-Base interactions energy: -308.357 where: short stacking energy: -135.663 Base-Backbone interact. energy: 0.379 local terms energy: -184.778504 where: bonds (distance) C4'-P energy: -45.796 bonds (distance) P-C4' energy: -45.769 flat angles C4'-P-C4' energy: -44.498 flat angles P-C4'-P energy: -27.727 tors. eta vs tors. theta energy: -20.988 Dist. restrs. and SS energy: -54.000 (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: 8 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -1048.406797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.406797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.006797 (E_RNA) where: Base-Base interactions energy: -623.170 where: short stacking energy: -277.014 Base-Backbone interact. energy: -2.066 local terms energy: -300.770519 where: bonds (distance) C4'-P energy: -53.403 bonds (distance) P-C4' energy: -59.108 flat angles C4'-P-C4' energy: -63.582 flat angles P-C4'-P energy: -42.246 tors. eta vs tors. theta energy: -82.431 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: 2, replica: 9 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -1018.393255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.393255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.993255 (E_RNA) where: Base-Base interactions energy: -610.819 where: short stacking energy: -262.751 Base-Backbone interact. energy: -1.996 local terms energy: -283.177784 where: bonds (distance) C4'-P energy: -56.255 bonds (distance) P-C4' energy: -49.751 flat angles C4'-P-C4' energy: -66.450 flat angles P-C4'-P energy: -29.864 tors. eta vs tors. theta energy: -80.858 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: 3, replica: 10 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -976.851799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.851799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.051799 (E_RNA) where: Base-Base interactions energy: -595.976 where: short stacking energy: -251.501 Base-Backbone interact. energy: -0.972 local terms energy: -261.103640 where: bonds (distance) C4'-P energy: -52.944 bonds (distance) P-C4' energy: -50.309 flat angles C4'-P-C4' energy: -54.066 flat angles P-C4'-P energy: -35.698 tors. eta vs tors. theta energy: -68.086 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: 4, replica: 7 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -979.092861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.092861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.292861 (E_RNA) where: Base-Base interactions energy: -588.155 where: short stacking energy: -247.453 Base-Backbone interact. energy: -0.398 local terms energy: -271.739896 where: bonds (distance) C4'-P energy: -43.298 bonds (distance) P-C4' energy: -61.901 flat angles C4'-P-C4' energy: -53.764 flat angles P-C4'-P energy: -37.754 tors. eta vs tors. theta energy: -75.022 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: 5, replica: 3 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -919.203347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.203347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.803347 (E_RNA) where: Base-Base interactions energy: -544.620 where: short stacking energy: -213.582 Base-Backbone interact. energy: 4.327 local terms energy: -256.509904 where: bonds (distance) C4'-P energy: -48.895 bonds (distance) P-C4' energy: -57.032 flat angles C4'-P-C4' energy: -55.452 flat angles P-C4'-P energy: -44.797 tors. eta vs tors. theta energy: -50.334 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: 6, replica: 2 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -849.927750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.927750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.927750 (E_RNA) where: Base-Base interactions energy: -520.067 where: short stacking energy: -203.361 Base-Backbone interact. energy: 2.318 local terms energy: -215.179100 where: bonds (distance) C4'-P energy: -42.811 bonds (distance) P-C4' energy: -43.620 flat angles C4'-P-C4' energy: -57.972 flat angles P-C4'-P energy: -28.794 tors. eta vs tors. theta energy: -41.983 Dist. restrs. and SS energy: -117.000 (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: 120 Temperature: 1.200000 Total energy: -784.115721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.115721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.515721 (E_RNA) where: Base-Base interactions energy: -468.584 where: short stacking energy: -187.208 Base-Backbone interact. energy: -0.856 local terms energy: -194.075327 where: bonds (distance) C4'-P energy: -35.079 bonds (distance) P-C4' energy: -49.119 flat angles C4'-P-C4' energy: -42.690 flat angles P-C4'-P energy: -26.221 tors. eta vs tors. theta energy: -40.966 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: 6 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -770.237771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.237771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.637771 (E_RNA) where: Base-Base interactions energy: -458.669 where: short stacking energy: -199.601 Base-Backbone interact. energy: -0.346 local terms energy: -217.623389 where: bonds (distance) C4'-P energy: -47.091 bonds (distance) P-C4' energy: -50.694 flat angles C4'-P-C4' energy: -43.733 flat angles P-C4'-P energy: -26.005 tors. eta vs tors. theta energy: -50.102 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: 9, replica: 5 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -672.535822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.535822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.735822 (E_RNA) where: Base-Base interactions energy: -338.624 where: short stacking energy: -134.892 Base-Backbone interact. energy: -0.018 local terms energy: -224.093262 where: bonds (distance) C4'-P energy: -53.598 bonds (distance) P-C4' energy: -59.510 flat angles C4'-P-C4' energy: -51.783 flat angles P-C4'-P energy: -34.898 tors. eta vs tors. theta energy: -24.304 Dist. restrs. and SS energy: -109.800 (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: 120 Temperature: 1.350000 Total energy: -524.155401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.155401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.355401 (E_RNA) where: Base-Base interactions energy: -300.808 where: short stacking energy: -122.848 Base-Backbone interact. energy: -0.461 local terms energy: -167.085800 where: bonds (distance) C4'-P energy: -48.795 bonds (distance) P-C4' energy: -47.068 flat angles C4'-P-C4' energy: -30.629 flat angles P-C4'-P energy: -19.488 tors. eta vs tors. theta energy: -21.105 Dist. restrs. and SS energy: -55.800 (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: 8 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -1029.216693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.216693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.816693 (E_RNA) where: Base-Base interactions energy: -609.148 where: short stacking energy: -254.619 Base-Backbone interact. energy: -0.776 local terms energy: -296.892874 where: bonds (distance) C4'-P energy: -58.030 bonds (distance) P-C4' energy: -54.215 flat angles C4'-P-C4' energy: -60.500 flat angles P-C4'-P energy: -44.762 tors. eta vs tors. theta energy: -79.385 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: 2, replica: 9 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -1010.227890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.227890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.627890 (E_RNA) where: Base-Base interactions energy: -596.001 where: short stacking energy: -251.600 Base-Backbone interact. energy: -2.581 local terms energy: -291.045228 where: bonds (distance) C4'-P energy: -60.369 bonds (distance) P-C4' energy: -56.314 flat angles C4'-P-C4' energy: -55.444 flat angles P-C4'-P energy: -33.149 tors. eta vs tors. theta energy: -85.770 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: 3, replica: 10 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -968.843043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.843043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.443043 (E_RNA) where: Base-Base interactions energy: -589.802 where: short stacking energy: -245.709 Base-Backbone interact. energy: -1.596 local terms energy: -255.045063 where: bonds (distance) C4'-P energy: -50.127 bonds (distance) P-C4' energy: -54.108 flat angles C4'-P-C4' energy: -48.520 flat angles P-C4'-P energy: -37.036 tors. eta vs tors. theta energy: -65.254 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: 4, replica: 7 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -964.783693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.783693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.183693 (E_RNA) where: Base-Base interactions energy: -569.100 where: short stacking energy: -231.253 Base-Backbone interact. energy: 0.281 local terms energy: -275.364651 where: bonds (distance) C4'-P energy: -51.903 bonds (distance) P-C4' energy: -54.431 flat angles C4'-P-C4' energy: -64.385 flat angles P-C4'-P energy: -37.509 tors. eta vs tors. theta energy: -67.137 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: 5, replica: 3 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -920.335267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.335267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.735267 (E_RNA) where: Base-Base interactions energy: -547.093 where: short stacking energy: -219.534 Base-Backbone interact. energy: -0.840 local terms energy: -251.802545 where: bonds (distance) C4'-P energy: -50.355 bonds (distance) P-C4' energy: -57.307 flat angles C4'-P-C4' energy: -55.074 flat angles P-C4'-P energy: -30.306 tors. eta vs tors. theta energy: -58.761 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: 6, replica: 2 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -886.833726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.833726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.233726 (E_RNA) where: Base-Base interactions energy: -523.271 where: short stacking energy: -206.966 Base-Backbone interact. energy: -1.316 local terms energy: -241.646654 where: bonds (distance) C4'-P energy: -39.132 bonds (distance) P-C4' energy: -62.332 flat angles C4'-P-C4' energy: -58.450 flat angles P-C4'-P energy: -31.824 tors. eta vs tors. theta energy: -49.908 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: 7, replica: 4 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -805.858480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.858480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.258480 (E_RNA) where: Base-Base interactions energy: -455.408 where: short stacking energy: -180.513 Base-Backbone interact. energy: -1.970 local terms energy: -227.880823 where: bonds (distance) C4'-P energy: -47.495 bonds (distance) P-C4' energy: -52.027 flat angles C4'-P-C4' energy: -52.372 flat angles P-C4'-P energy: -31.935 tors. eta vs tors. theta energy: -44.051 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: 6 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -754.600738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.600738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.400738 (E_RNA) where: Base-Base interactions energy: -484.452 where: short stacking energy: -184.821 Base-Backbone interact. energy: -0.397 local terms energy: -181.551747 where: bonds (distance) C4'-P energy: -43.054 bonds (distance) P-C4' energy: -34.626 flat angles C4'-P-C4' energy: -46.017 flat angles P-C4'-P energy: -17.831 tors. eta vs tors. theta energy: -40.025 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: 9, replica: 5 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -684.879220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.879220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.679220 (E_RNA) where: Base-Base interactions energy: -375.498 where: short stacking energy: -149.623 Base-Backbone interact. energy: 2.926 local terms energy: -197.106938 where: bonds (distance) C4'-P energy: -40.436 bonds (distance) P-C4' energy: -40.773 flat angles C4'-P-C4' energy: -49.414 flat angles P-C4'-P energy: -32.168 tors. eta vs tors. theta energy: -34.316 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: 10, replica: 1 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -518.797380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.797380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.797380 (E_RNA) where: Base-Base interactions energy: -283.094 where: short stacking energy: -140.477 Base-Backbone interact. energy: -0.317 local terms energy: -181.386089 where: bonds (distance) C4'-P energy: -43.147 bonds (distance) P-C4' energy: -43.213 flat angles C4'-P-C4' energy: -43.343 flat angles P-C4'-P energy: -28.414 tors. eta vs tors. theta energy: -23.268 Dist. restrs. and SS energy: -54.000 (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: 8 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -1043.307484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.307484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.907484 (E_RNA) where: Base-Base interactions energy: -631.280 where: short stacking energy: -266.524 Base-Backbone interact. energy: -0.355 local terms energy: -289.271620 where: bonds (distance) C4'-P energy: -51.113 bonds (distance) P-C4' energy: -60.257 flat angles C4'-P-C4' energy: -57.418 flat angles P-C4'-P energy: -44.921 tors. eta vs tors. theta energy: -75.562 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: 2, replica: 9 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -1027.685417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.685417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.285417 (E_RNA) where: Base-Base interactions energy: -629.515 where: short stacking energy: -253.830 Base-Backbone interact. energy: 0.011 local terms energy: -275.781419 where: bonds (distance) C4'-P energy: -50.721 bonds (distance) P-C4' energy: -51.673 flat angles C4'-P-C4' energy: -55.259 flat angles P-C4'-P energy: -42.257 tors. eta vs tors. theta energy: -75.871 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: 3, replica: 10 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -983.957554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.957554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.357554 (E_RNA) where: Base-Base interactions energy: -602.928 where: short stacking energy: -228.335 Base-Backbone interact. energy: 0.665 local terms energy: -261.095201 where: bonds (distance) C4'-P energy: -54.987 bonds (distance) P-C4' energy: -55.074 flat angles C4'-P-C4' energy: -55.764 flat angles P-C4'-P energy: -33.506 tors. eta vs tors. theta energy: -61.764 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: 4, replica: 7 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -935.739240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.739240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.939240 (E_RNA) where: Base-Base interactions energy: -555.053 where: short stacking energy: -234.997 Base-Backbone interact. energy: -1.918 local terms energy: -259.967945 where: bonds (distance) C4'-P energy: -48.065 bonds (distance) P-C4' energy: -52.372 flat angles C4'-P-C4' energy: -59.132 flat angles P-C4'-P energy: -25.640 tors. eta vs tors. theta energy: -74.758 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: 5, replica: 3 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -928.943815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.943815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.143815 (E_RNA) where: Base-Base interactions energy: -556.563 where: short stacking energy: -244.577 Base-Backbone interact. energy: -2.479 local terms energy: -251.101789 where: bonds (distance) C4'-P energy: -46.367 bonds (distance) P-C4' energy: -49.699 flat angles C4'-P-C4' energy: -55.081 flat angles P-C4'-P energy: -30.523 tors. eta vs tors. theta energy: -69.431 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: 6, replica: 2 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -926.060752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.060752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.660752 (E_RNA) where: Base-Base interactions energy: -574.957 where: short stacking energy: -224.552 Base-Backbone interact. energy: 2.708 local terms energy: -231.412087 where: bonds (distance) C4'-P energy: -45.029 bonds (distance) P-C4' energy: -46.707 flat angles C4'-P-C4' energy: -51.780 flat angles P-C4'-P energy: -29.894 tors. eta vs tors. theta energy: -58.002 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: 7, replica: 6 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -764.110468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.110468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.110468 (E_RNA) where: Base-Base interactions energy: -450.411 where: short stacking energy: -191.988 Base-Backbone interact. energy: -2.032 local terms energy: -221.666896 where: bonds (distance) C4'-P energy: -34.954 bonds (distance) P-C4' energy: -53.997 flat angles C4'-P-C4' energy: -54.169 flat angles P-C4'-P energy: -34.870 tors. eta vs tors. theta energy: -43.677 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: 8, replica: 4 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -794.720462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.720462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.320462 (E_RNA) where: Base-Base interactions energy: -462.087 where: short stacking energy: -190.012 Base-Backbone interact. energy: 0.244 local terms energy: -210.477204 where: bonds (distance) C4'-P energy: -40.055 bonds (distance) P-C4' energy: -42.862 flat angles C4'-P-C4' energy: -54.324 flat angles P-C4'-P energy: -36.476 tors. eta vs tors. theta energy: -36.761 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: 9, replica: 5 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -661.638328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.638328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.238328 (E_RNA) where: Base-Base interactions energy: -367.015 where: short stacking energy: -148.803 Base-Backbone interact. energy: -0.577 local terms energy: -180.646702 where: bonds (distance) C4'-P energy: -42.335 bonds (distance) P-C4' energy: -42.952 flat angles C4'-P-C4' energy: -36.410 flat angles P-C4'-P energy: -33.979 tors. eta vs tors. theta energy: -24.970 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: 10, replica: 1 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -525.406963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.406963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.806963 (E_RNA) where: Base-Base interactions energy: -283.624 where: short stacking energy: -137.725 Base-Backbone interact. energy: 0.444 local terms energy: -184.626876 where: bonds (distance) C4'-P energy: -36.735 bonds (distance) P-C4' energy: -45.870 flat angles C4'-P-C4' energy: -50.351 flat angles P-C4'-P energy: -27.978 tors. eta vs tors. theta energy: -23.692 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: 1, replica: 8 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -1049.962325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.962325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.362325 (E_RNA) where: Base-Base interactions energy: -646.651 where: short stacking energy: -270.440 Base-Backbone interact. energy: -0.699 local terms energy: -282.012220 where: bonds (distance) C4'-P energy: -49.207 bonds (distance) P-C4' energy: -45.239 flat angles C4'-P-C4' energy: -65.944 flat angles P-C4'-P energy: -42.637 tors. eta vs tors. theta energy: -78.985 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: 2, replica: 10 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -1023.459212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.459212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.659212 (E_RNA) where: Base-Base interactions energy: -646.607 where: short stacking energy: -252.080 Base-Backbone interact. energy: 1.052 local terms energy: -259.104350 where: bonds (distance) C4'-P energy: -48.091 bonds (distance) P-C4' energy: -47.522 flat angles C4'-P-C4' energy: -56.687 flat angles P-C4'-P energy: -33.865 tors. eta vs tors. theta energy: -72.940 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: 3, replica: 9 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -1014.752397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.752397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.352397 (E_RNA) where: Base-Base interactions energy: -619.885 where: short stacking energy: -258.564 Base-Backbone interact. energy: -3.258 local terms energy: -269.209231 where: bonds (distance) C4'-P energy: -50.005 bonds (distance) P-C4' energy: -52.559 flat angles C4'-P-C4' energy: -56.751 flat angles P-C4'-P energy: -35.974 tors. eta vs tors. theta energy: -73.921 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: 4, replica: 7 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -960.416185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.416185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.816185 (E_RNA) where: Base-Base interactions energy: -567.985 where: short stacking energy: -260.886 Base-Backbone interact. energy: -0.677 local terms energy: -271.154879 where: bonds (distance) C4'-P energy: -53.438 bonds (distance) P-C4' energy: -47.933 flat angles C4'-P-C4' energy: -58.219 flat angles P-C4'-P energy: -35.913 tors. eta vs tors. theta energy: -75.653 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: 5, replica: 3 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -971.556270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.556270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.756270 (E_RNA) where: Base-Base interactions energy: -571.672 where: short stacking energy: -246.458 Base-Backbone interact. energy: -1.661 local terms energy: -279.423369 where: bonds (distance) C4'-P energy: -54.106 bonds (distance) P-C4' energy: -49.400 flat angles C4'-P-C4' energy: -53.992 flat angles P-C4'-P energy: -44.303 tors. eta vs tors. theta energy: -77.623 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: 6, replica: 2 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -900.474770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.474770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.074770 (E_RNA) where: Base-Base interactions energy: -547.958 where: short stacking energy: -216.748 Base-Backbone interact. energy: 5.731 local terms energy: -235.847639 where: bonds (distance) C4'-P energy: -42.412 bonds (distance) P-C4' energy: -59.463 flat angles C4'-P-C4' energy: -52.550 flat angles P-C4'-P energy: -37.985 tors. eta vs tors. theta energy: -43.437 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: 7, replica: 6 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -763.814346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.814346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.214346 (E_RNA) where: Base-Base interactions energy: -459.220 where: short stacking energy: -177.796 Base-Backbone interact. energy: 0.997 local terms energy: -211.991024 where: bonds (distance) C4'-P energy: -47.585 bonds (distance) P-C4' energy: -50.049 flat angles C4'-P-C4' energy: -45.498 flat angles P-C4'-P energy: -33.198 tors. eta vs tors. theta energy: -35.660 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: 8, replica: 4 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -732.249477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.249477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.449477 (E_RNA) where: Base-Base interactions energy: -396.446 where: short stacking energy: -161.553 Base-Backbone interact. energy: -3.021 local terms energy: -213.982216 where: bonds (distance) C4'-P energy: -55.686 bonds (distance) P-C4' energy: -50.709 flat angles C4'-P-C4' energy: -39.253 flat angles P-C4'-P energy: -34.867 tors. eta vs tors. theta energy: -33.467 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: 9, replica: 5 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -673.591166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.591166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.591166 (E_RNA) where: Base-Base interactions energy: -361.589 where: short stacking energy: -139.516 Base-Backbone interact. energy: -0.857 local terms energy: -194.144769 where: bonds (distance) C4'-P energy: -54.012 bonds (distance) P-C4' energy: -47.262 flat angles C4'-P-C4' energy: -46.767 flat angles P-C4'-P energy: -23.586 tors. eta vs tors. theta energy: -22.518 Dist. restrs. and SS energy: -117.000 (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: 123 Temperature: 1.350000 Total energy: -535.064816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.064816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.464816 (E_RNA) where: Base-Base interactions energy: -300.708 where: short stacking energy: -129.603 Base-Backbone interact. energy: 0.718 local terms energy: -177.474433 where: bonds (distance) C4'-P energy: -43.995 bonds (distance) P-C4' energy: -39.616 flat angles C4'-P-C4' energy: -45.429 flat angles P-C4'-P energy: -30.587 tors. eta vs tors. theta energy: -17.848 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: 1, replica: 10 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -1029.359451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.359451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.959451 (E_RNA) where: Base-Base interactions energy: -637.620 where: short stacking energy: -261.028 Base-Backbone interact. energy: -0.776 local terms energy: -268.563310 where: bonds (distance) C4'-P energy: -46.714 bonds (distance) P-C4' energy: -56.333 flat angles C4'-P-C4' energy: -60.144 flat angles P-C4'-P energy: -41.292 tors. eta vs tors. theta energy: -64.081 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: 2, replica: 8 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -1017.971874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.971874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.571874 (E_RNA) where: Base-Base interactions energy: -604.666 where: short stacking energy: -251.379 Base-Backbone interact. energy: -2.428 local terms energy: -288.478600 where: bonds (distance) C4'-P energy: -58.795 bonds (distance) P-C4' energy: -57.956 flat angles C4'-P-C4' energy: -59.076 flat angles P-C4'-P energy: -37.985 tors. eta vs tors. theta energy: -74.666 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: 3, replica: 9 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -993.430593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.430593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.030593 (E_RNA) where: Base-Base interactions energy: -602.663 where: short stacking energy: -241.756 Base-Backbone interact. energy: -1.036 local terms energy: -267.331516 where: bonds (distance) C4'-P energy: -48.022 bonds (distance) P-C4' energy: -50.267 flat angles C4'-P-C4' energy: -53.378 flat angles P-C4'-P energy: -40.581 tors. eta vs tors. theta energy: -75.084 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: 4, replica: 7 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -921.863300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.863300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.263300 (E_RNA) where: Base-Base interactions energy: -537.973 where: short stacking energy: -230.430 Base-Backbone interact. energy: -2.503 local terms energy: -260.786455 where: bonds (distance) C4'-P energy: -56.592 bonds (distance) P-C4' energy: -50.395 flat angles C4'-P-C4' energy: -53.990 flat angles P-C4'-P energy: -33.590 tors. eta vs tors. theta energy: -66.219 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: 5, replica: 3 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -934.502228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.502228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.902228 (E_RNA) where: Base-Base interactions energy: -562.181 where: short stacking energy: -225.300 Base-Backbone interact. energy: -0.601 local terms energy: -251.120625 where: bonds (distance) C4'-P energy: -53.250 bonds (distance) P-C4' energy: -38.488 flat angles C4'-P-C4' energy: -59.205 flat angles P-C4'-P energy: -29.375 tors. eta vs tors. theta energy: -70.803 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: 6, replica: 2 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -894.601724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.601724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.001724 (E_RNA) where: Base-Base interactions energy: -562.954 where: short stacking energy: -209.352 Base-Backbone interact. energy: -0.664 local terms energy: -210.384208 where: bonds (distance) C4'-P energy: -33.428 bonds (distance) P-C4' energy: -47.196 flat angles C4'-P-C4' energy: -42.888 flat angles P-C4'-P energy: -35.687 tors. eta vs tors. theta energy: -51.186 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: 7, replica: 4 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -773.776170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.776170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.176170 (E_RNA) where: Base-Base interactions energy: -427.795 where: short stacking energy: -165.623 Base-Backbone interact. energy: 1.927 local terms energy: -227.308312 where: bonds (distance) C4'-P energy: -48.678 bonds (distance) P-C4' energy: -49.228 flat angles C4'-P-C4' energy: -52.233 flat angles P-C4'-P energy: -31.697 tors. eta vs tors. theta energy: -45.472 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: 6 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -748.268040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.268040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.068040 (E_RNA) where: Base-Base interactions energy: -449.717 where: short stacking energy: -171.248 Base-Backbone interact. energy: 2.660 local terms energy: -213.011511 where: bonds (distance) C4'-P energy: -41.538 bonds (distance) P-C4' energy: -40.905 flat angles C4'-P-C4' energy: -53.627 flat angles P-C4'-P energy: -37.629 tors. eta vs tors. theta energy: -39.313 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: 9, replica: 5 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -719.537714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.537714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.737714 (E_RNA) where: Base-Base interactions energy: -409.825 where: short stacking energy: -156.245 Base-Backbone interact. energy: -0.381 local terms energy: -190.531179 where: bonds (distance) C4'-P energy: -44.341 bonds (distance) P-C4' energy: -42.664 flat angles C4'-P-C4' energy: -41.211 flat angles P-C4'-P energy: -24.808 tors. eta vs tors. theta energy: -37.507 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: 10, replica: 1 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -549.391008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.391008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.791008 (E_RNA) where: Base-Base interactions energy: -329.185 where: short stacking energy: -148.593 Base-Backbone interact. energy: 1.269 local terms energy: -163.874120 where: bonds (distance) C4'-P energy: -35.780 bonds (distance) P-C4' energy: -34.684 flat angles C4'-P-C4' energy: -41.109 flat angles P-C4'-P energy: -27.229 tors. eta vs tors. theta energy: -25.071 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: 1, replica: 10 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -1031.121006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.121006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.521006 (E_RNA) where: Base-Base interactions energy: -626.202 where: short stacking energy: -252.407 Base-Backbone interact. energy: 1.538 local terms energy: -285.856680 where: bonds (distance) C4'-P energy: -59.166 bonds (distance) P-C4' energy: -59.212 flat angles C4'-P-C4' energy: -63.682 flat angles P-C4'-P energy: -33.478 tors. eta vs tors. theta energy: -70.319 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: 2, replica: 8 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -1037.577872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.577872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.177872 (E_RNA) where: Base-Base interactions energy: -615.947 where: short stacking energy: -262.920 Base-Backbone interact. energy: -0.615 local terms energy: -298.616252 where: bonds (distance) C4'-P energy: -52.518 bonds (distance) P-C4' energy: -51.646 flat angles C4'-P-C4' energy: -64.897 flat angles P-C4'-P energy: -46.317 tors. eta vs tors. theta energy: -83.238 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: 3, replica: 9 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -980.404596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.404596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.004596 (E_RNA) where: Base-Base interactions energy: -562.743 where: short stacking energy: -227.871 Base-Backbone interact. energy: -1.342 local terms energy: -293.919168 where: bonds (distance) C4'-P energy: -56.375 bonds (distance) P-C4' energy: -60.653 flat angles C4'-P-C4' energy: -64.069 flat angles P-C4'-P energy: -46.608 tors. eta vs tors. theta energy: -66.215 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: 4, replica: 3 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -971.055230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.055230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.455230 (E_RNA) where: Base-Base interactions energy: -579.079 where: short stacking energy: -236.493 Base-Backbone interact. energy: 3.028 local terms energy: -274.404337 where: bonds (distance) C4'-P energy: -48.256 bonds (distance) P-C4' energy: -60.205 flat angles C4'-P-C4' energy: -52.450 flat angles P-C4'-P energy: -36.252 tors. eta vs tors. theta energy: -77.241 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: 5, replica: 7 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -905.380657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.380657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.780657 (E_RNA) where: Base-Base interactions energy: -537.106 where: short stacking energy: -223.781 Base-Backbone interact. energy: -0.027 local terms energy: -247.648507 where: bonds (distance) C4'-P energy: -44.437 bonds (distance) P-C4' energy: -46.244 flat angles C4'-P-C4' energy: -55.087 flat angles P-C4'-P energy: -35.685 tors. eta vs tors. theta energy: -66.196 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: 6, replica: 2 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -906.260202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.260202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.260202 (E_RNA) where: Base-Base interactions energy: -552.098 where: short stacking energy: -212.206 Base-Backbone interact. energy: 0.377 local terms energy: -237.538828 where: bonds (distance) C4'-P energy: -46.288 bonds (distance) P-C4' energy: -50.544 flat angles C4'-P-C4' energy: -47.291 flat angles P-C4'-P energy: -37.993 tors. eta vs tors. theta energy: -55.422 Dist. restrs. and SS energy: -117.000 (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: 125 Temperature: 1.200000 Total energy: -784.413012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.413012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.013012 (E_RNA) where: Base-Base interactions energy: -472.673 where: short stacking energy: -178.670 Base-Backbone interact. energy: 0.377 local terms energy: -189.717042 where: bonds (distance) C4'-P energy: -47.538 bonds (distance) P-C4' energy: -40.259 flat angles C4'-P-C4' energy: -46.655 flat angles P-C4'-P energy: -16.397 tors. eta vs tors. theta energy: -38.868 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: 8, replica: 5 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -795.280695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.280695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.880695 (E_RNA) where: Base-Base interactions energy: -459.593 where: short stacking energy: -183.066 Base-Backbone interact. energy: -1.134 local terms energy: -212.153548 where: bonds (distance) C4'-P energy: -50.320 bonds (distance) P-C4' energy: -36.729 flat angles C4'-P-C4' energy: -42.904 flat angles P-C4'-P energy: -39.245 tors. eta vs tors. theta energy: -42.956 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: 9, replica: 6 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -730.461611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.461611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.661611 (E_RNA) where: Base-Base interactions energy: -428.546 where: short stacking energy: -178.361 Base-Backbone interact. energy: 4.285 local terms energy: -214.399988 where: bonds (distance) C4'-P energy: -47.909 bonds (distance) P-C4' energy: -37.475 flat angles C4'-P-C4' energy: -51.338 flat angles P-C4'-P energy: -37.496 tors. eta vs tors. theta energy: -40.181 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: 10, replica: 1 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -528.367987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.367987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.767987 (E_RNA) where: Base-Base interactions energy: -296.286 where: short stacking energy: -125.551 Base-Backbone interact. energy: 1.347 local terms energy: -175.829075 where: bonds (distance) C4'-P energy: -44.529 bonds (distance) P-C4' energy: -48.291 flat angles C4'-P-C4' energy: -47.972 flat angles P-C4'-P energy: -12.991 tors. eta vs tors. theta energy: -22.046 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: 1, replica: 10 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -1036.032524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.032524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.432524 (E_RNA) where: Base-Base interactions energy: -628.832 where: short stacking energy: -270.390 Base-Backbone interact. energy: -0.273 local terms energy: -286.327670 where: bonds (distance) C4'-P energy: -53.784 bonds (distance) P-C4' energy: -54.661 flat angles C4'-P-C4' energy: -59.595 flat angles P-C4'-P energy: -38.840 tors. eta vs tors. theta energy: -79.447 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: 2, replica: 8 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -1035.491518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.491518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.091518 (E_RNA) where: Base-Base interactions energy: -624.676 where: short stacking energy: -269.397 Base-Backbone interact. energy: -1.302 local terms energy: -287.113959 where: bonds (distance) C4'-P energy: -46.811 bonds (distance) P-C4' energy: -51.757 flat angles C4'-P-C4' energy: -57.225 flat angles P-C4'-P energy: -49.066 tors. eta vs tors. theta energy: -82.255 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: 3, replica: 9 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -980.093320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.093320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.493320 (E_RNA) where: Base-Base interactions energy: -587.753 where: short stacking energy: -232.835 Base-Backbone interact. energy: -1.551 local terms energy: -270.188543 where: bonds (distance) C4'-P energy: -53.433 bonds (distance) P-C4' energy: -57.232 flat angles C4'-P-C4' energy: -53.389 flat angles P-C4'-P energy: -38.315 tors. eta vs tors. theta energy: -67.820 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: 4, replica: 3 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -976.158536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.158536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.558536 (E_RNA) where: Base-Base interactions energy: -585.529 where: short stacking energy: -255.583 Base-Backbone interact. energy: 0.322 local terms energy: -270.351516 where: bonds (distance) C4'-P energy: -46.605 bonds (distance) P-C4' energy: -40.387 flat angles C4'-P-C4' energy: -62.186 flat angles P-C4'-P energy: -45.906 tors. eta vs tors. theta energy: -75.267 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: 5, replica: 2 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -906.473803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.473803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.073803 (E_RNA) where: Base-Base interactions energy: -546.401 where: short stacking energy: -215.842 Base-Backbone interact. energy: -0.811 local terms energy: -236.861247 where: bonds (distance) C4'-P energy: -48.195 bonds (distance) P-C4' energy: -54.180 flat angles C4'-P-C4' energy: -50.465 flat angles P-C4'-P energy: -34.386 tors. eta vs tors. theta energy: -49.635 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: 6, replica: 7 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -890.948557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.948557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.348557 (E_RNA) where: Base-Base interactions energy: -528.056 where: short stacking energy: -221.637 Base-Backbone interact. energy: -0.521 local terms energy: -241.771179 where: bonds (distance) C4'-P energy: -37.552 bonds (distance) P-C4' energy: -54.523 flat angles C4'-P-C4' energy: -53.206 flat angles P-C4'-P energy: -41.361 tors. eta vs tors. theta energy: -55.129 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: 7, replica: 4 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -755.065165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.065165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.265165 (E_RNA) where: Base-Base interactions energy: -412.645 where: short stacking energy: -180.095 Base-Backbone interact. energy: 1.411 local terms energy: -225.030458 where: bonds (distance) C4'-P energy: -47.989 bonds (distance) P-C4' energy: -49.538 flat angles C4'-P-C4' energy: -51.135 flat angles P-C4'-P energy: -31.174 tors. eta vs tors. theta energy: -45.194 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: 5 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -695.447185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.447185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.647185 (E_RNA) where: Base-Base interactions energy: -366.750 where: short stacking energy: -159.202 Base-Backbone interact. energy: -0.640 local terms energy: -218.256588 where: bonds (distance) C4'-P energy: -54.438 bonds (distance) P-C4' energy: -50.334 flat angles C4'-P-C4' energy: -43.500 flat angles P-C4'-P energy: -39.595 tors. eta vs tors. theta energy: -30.389 Dist. restrs. and SS energy: -109.800 (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: 126 Temperature: 1.300000 Total energy: -699.988344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.988344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.188344 (E_RNA) where: Base-Base interactions energy: -422.484 where: short stacking energy: -182.542 Base-Backbone interact. energy: -0.676 local terms energy: -185.027924 where: bonds (distance) C4'-P energy: -41.341 bonds (distance) P-C4' energy: -43.090 flat angles C4'-P-C4' energy: -41.888 flat angles P-C4'-P energy: -21.855 tors. eta vs tors. theta energy: -36.854 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: 10, replica: 1 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -565.099649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.099649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.099649 (E_RNA) where: Base-Base interactions energy: -312.812 where: short stacking energy: -138.512 Base-Backbone interact. energy: 2.229 local terms energy: -200.515985 where: bonds (distance) C4'-P energy: -40.906 bonds (distance) P-C4' energy: -44.126 flat angles C4'-P-C4' energy: -51.434 flat angles P-C4'-P energy: -25.083 tors. eta vs tors. theta energy: -38.967 Dist. restrs. and SS energy: -54.000 (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: 127 Temperature: 0.900000 Total energy: -1039.313406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.313406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.513406 (E_RNA) where: Base-Base interactions energy: -623.766 where: short stacking energy: -277.238 Base-Backbone interact. energy: -0.462 local terms energy: -296.285991 where: bonds (distance) C4'-P energy: -60.544 bonds (distance) P-C4' energy: -56.564 flat angles C4'-P-C4' energy: -63.219 flat angles P-C4'-P energy: -42.233 tors. eta vs tors. theta energy: -73.726 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: 2, replica: 9 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -1015.376479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.376479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.976479 (E_RNA) where: Base-Base interactions energy: -608.904 where: short stacking energy: -239.974 Base-Backbone interact. energy: -1.091 local terms energy: -282.981678 where: bonds (distance) C4'-P energy: -56.369 bonds (distance) P-C4' energy: -54.034 flat angles C4'-P-C4' energy: -60.978 flat angles P-C4'-P energy: -35.699 tors. eta vs tors. theta energy: -75.903 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: 3, replica: 8 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -984.577426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.577426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.977426 (E_RNA) where: Base-Base interactions energy: -584.458 where: short stacking energy: -240.688 Base-Backbone interact. energy: -1.366 local terms energy: -278.152947 where: bonds (distance) C4'-P energy: -54.442 bonds (distance) P-C4' energy: -51.675 flat angles C4'-P-C4' energy: -55.979 flat angles P-C4'-P energy: -47.390 tors. eta vs tors. theta energy: -68.668 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: 4, replica: 3 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -977.344733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.344733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.944733 (E_RNA) where: Base-Base interactions energy: -585.988 where: short stacking energy: -241.106 Base-Backbone interact. energy: 0.140 local terms energy: -269.096003 where: bonds (distance) C4'-P energy: -57.652 bonds (distance) P-C4' energy: -49.395 flat angles C4'-P-C4' energy: -52.347 flat angles P-C4'-P energy: -33.554 tors. eta vs tors. theta energy: -76.147 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: 5, replica: 2 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -915.145798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.145798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.545798 (E_RNA) where: Base-Base interactions energy: -565.488 where: short stacking energy: -212.350 Base-Backbone interact. energy: 0.571 local terms energy: -229.628873 where: bonds (distance) C4'-P energy: -51.333 bonds (distance) P-C4' energy: -50.042 flat angles C4'-P-C4' energy: -52.715 flat angles P-C4'-P energy: -33.005 tors. eta vs tors. theta energy: -42.534 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: 6, replica: 7 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -913.655174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.655174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.055174 (E_RNA) where: Base-Base interactions energy: -533.569 where: short stacking energy: -236.717 Base-Backbone interact. energy: 1.279 local terms energy: -260.765587 where: bonds (distance) C4'-P energy: -54.499 bonds (distance) P-C4' energy: -42.304 flat angles C4'-P-C4' energy: -53.461 flat angles P-C4'-P energy: -38.072 tors. eta vs tors. theta energy: -72.430 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: 7, replica: 4 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -771.374380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.374380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.574380 (E_RNA) where: Base-Base interactions energy: -419.282 where: short stacking energy: -185.459 Base-Backbone interact. energy: -0.245 local terms energy: -233.047428 where: bonds (distance) C4'-P energy: -52.535 bonds (distance) P-C4' energy: -45.946 flat angles C4'-P-C4' energy: -50.862 flat angles P-C4'-P energy: -36.269 tors. eta vs tors. theta energy: -47.436 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: 6 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -711.459863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.459863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.259863 (E_RNA) where: Base-Base interactions energy: -423.891 where: short stacking energy: -174.253 Base-Backbone interact. energy: -0.424 local terms energy: -207.944359 where: bonds (distance) C4'-P energy: -48.459 bonds (distance) P-C4' energy: -37.597 flat angles C4'-P-C4' energy: -49.334 flat angles P-C4'-P energy: -36.401 tors. eta vs tors. theta energy: -36.153 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: 5 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -662.744310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.744310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.944310 (E_RNA) where: Base-Base interactions energy: -375.649 where: short stacking energy: -156.529 Base-Backbone interact. energy: 0.099 local terms energy: -177.394696 where: bonds (distance) C4'-P energy: -32.884 bonds (distance) P-C4' energy: -53.063 flat angles C4'-P-C4' energy: -41.804 flat angles P-C4'-P energy: -23.017 tors. eta vs tors. theta energy: -26.627 Dist. restrs. and SS energy: -109.800 (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: 127 Temperature: 1.350000 Total energy: -521.538896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.538896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.738896 (E_RNA) where: Base-Base interactions energy: -288.640 where: short stacking energy: -122.547 Base-Backbone interact. energy: 0.156 local terms energy: -177.254552 where: bonds (distance) C4'-P energy: -41.232 bonds (distance) P-C4' energy: -56.288 flat angles C4'-P-C4' energy: -41.895 flat angles P-C4'-P energy: -22.734 tors. eta vs tors. theta energy: -15.105 Dist. restrs. and SS energy: -55.800 (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: 128 Temperature: 0.900000 Total energy: -1013.519229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.519229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.719229 (E_RNA) where: Base-Base interactions energy: -611.021 where: short stacking energy: -250.245 Base-Backbone interact. energy: -1.681 local terms energy: -282.017002 where: bonds (distance) C4'-P energy: -48.334 bonds (distance) P-C4' energy: -51.084 flat angles C4'-P-C4' energy: -64.894 flat angles P-C4'-P energy: -44.337 tors. eta vs tors. theta energy: -73.368 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: 2, replica: 10 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -1010.479825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.479825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.079825 (E_RNA) where: Base-Base interactions energy: -606.206 where: short stacking energy: -264.205 Base-Backbone interact. energy: -1.253 local terms energy: -280.621197 where: bonds (distance) C4'-P energy: -52.995 bonds (distance) P-C4' energy: -55.282 flat angles C4'-P-C4' energy: -57.095 flat angles P-C4'-P energy: -41.351 tors. eta vs tors. theta energy: -73.897 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: 3, replica: 3 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -1001.751214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.751214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.751214 (E_RNA) where: Base-Base interactions energy: -599.158 where: short stacking energy: -258.646 Base-Backbone interact. energy: -3.578 local terms energy: -282.014712 where: bonds (distance) C4'-P energy: -46.953 bonds (distance) P-C4' energy: -51.190 flat angles C4'-P-C4' energy: -60.645 flat angles P-C4'-P energy: -40.089 tors. eta vs tors. theta energy: -83.138 Dist. restrs. and SS energy: -117.000 (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: 8 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -976.560707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.560707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.160707 (E_RNA) where: Base-Base interactions energy: -590.616 where: short stacking energy: -243.504 Base-Backbone interact. energy: -1.917 local terms energy: -261.627548 where: bonds (distance) C4'-P energy: -45.005 bonds (distance) P-C4' energy: -58.262 flat angles C4'-P-C4' energy: -59.182 flat angles P-C4'-P energy: -31.092 tors. eta vs tors. theta energy: -68.086 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: 5, replica: 7 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -925.197494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.197494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.597494 (E_RNA) where: Base-Base interactions energy: -548.813 where: short stacking energy: -218.561 Base-Backbone interact. energy: -0.774 local terms energy: -255.010528 where: bonds (distance) C4'-P energy: -49.916 bonds (distance) P-C4' energy: -55.198 flat angles C4'-P-C4' energy: -58.999 flat angles P-C4'-P energy: -26.255 tors. eta vs tors. theta energy: -64.643 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: 6, replica: 2 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -903.064599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.064599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.464599 (E_RNA) where: Base-Base interactions energy: -552.758 where: short stacking energy: -205.607 Base-Backbone interact. energy: 0.744 local terms energy: -230.450040 where: bonds (distance) C4'-P energy: -45.726 bonds (distance) P-C4' energy: -49.778 flat angles C4'-P-C4' energy: -53.332 flat angles P-C4'-P energy: -28.790 tors. eta vs tors. theta energy: -52.823 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: 7, replica: 4 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -751.391313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.391313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.591313 (E_RNA) where: Base-Base interactions energy: -403.755 where: short stacking energy: -176.269 Base-Backbone interact. energy: -0.870 local terms energy: -227.966410 where: bonds (distance) C4'-P energy: -44.441 bonds (distance) P-C4' energy: -52.858 flat angles C4'-P-C4' energy: -54.888 flat angles P-C4'-P energy: -31.173 tors. eta vs tors. theta energy: -44.607 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: 6 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -699.883804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.883804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.483804 (E_RNA) where: Base-Base interactions energy: -402.264 where: short stacking energy: -167.490 Base-Backbone interact. energy: 0.156 local terms energy: -220.375337 where: bonds (distance) C4'-P energy: -50.013 bonds (distance) P-C4' energy: -56.301 flat angles C4'-P-C4' energy: -47.913 flat angles P-C4'-P energy: -31.712 tors. eta vs tors. theta energy: -34.437 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: 9, replica: 5 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -675.094267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.094267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.094267 (E_RNA) where: Base-Base interactions energy: -367.995 where: short stacking energy: -148.289 Base-Backbone interact. energy: -0.557 local terms energy: -189.542422 where: bonds (distance) C4'-P energy: -40.715 bonds (distance) P-C4' energy: -50.706 flat angles C4'-P-C4' energy: -42.647 flat angles P-C4'-P energy: -37.904 tors. eta vs tors. theta energy: -17.570 Dist. restrs. and SS energy: -117.000 (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: 128 Temperature: 1.350000 Total energy: -556.200630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.200630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.200630 (E_RNA) where: Base-Base interactions energy: -312.892 where: short stacking energy: -131.513 Base-Backbone interact. energy: 0.051 local terms energy: -189.359365 where: bonds (distance) C4'-P energy: -37.055 bonds (distance) P-C4' energy: -48.563 flat angles C4'-P-C4' energy: -43.089 flat angles P-C4'-P energy: -28.580 tors. eta vs tors. theta energy: -32.072 Dist. restrs. and SS energy: -54.000 (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: 129 Temperature: 0.900000 Total energy: -1021.941901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.941901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.541901 (E_RNA) where: Base-Base interactions energy: -618.961 where: short stacking energy: -252.917 Base-Backbone interact. energy: -1.929 local terms energy: -278.651806 where: bonds (distance) C4'-P energy: -49.311 bonds (distance) P-C4' energy: -59.078 flat angles C4'-P-C4' energy: -59.038 flat angles P-C4'-P energy: -46.330 tors. eta vs tors. theta energy: -64.896 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: 2, replica: 10 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -1008.377401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.377401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.777401 (E_RNA) where: Base-Base interactions energy: -608.942 where: short stacking energy: -242.924 Base-Backbone interact. energy: -3.565 local terms energy: -275.269917 where: bonds (distance) C4'-P energy: -52.573 bonds (distance) P-C4' energy: -53.445 flat angles C4'-P-C4' energy: -57.379 flat angles P-C4'-P energy: -39.431 tors. eta vs tors. theta energy: -72.443 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: 3, replica: 3 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -965.416593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.416593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.016593 (E_RNA) where: Base-Base interactions energy: -578.894 where: short stacking energy: -228.047 Base-Backbone interact. energy: -2.048 local terms energy: -262.074822 where: bonds (distance) C4'-P energy: -54.952 bonds (distance) P-C4' energy: -55.269 flat angles C4'-P-C4' energy: -54.911 flat angles P-C4'-P energy: -30.474 tors. eta vs tors. theta energy: -66.469 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: 4, replica: 8 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -973.211771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.211771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.811771 (E_RNA) where: Base-Base interactions energy: -584.841 where: short stacking energy: -233.486 Base-Backbone interact. energy: -1.590 local terms energy: -264.380078 where: bonds (distance) C4'-P energy: -47.311 bonds (distance) P-C4' energy: -51.462 flat angles C4'-P-C4' energy: -55.993 flat angles P-C4'-P energy: -36.622 tors. eta vs tors. theta energy: -72.992 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: 5, replica: 7 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -921.314446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.314446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.314446 (E_RNA) where: Base-Base interactions energy: -549.881 where: short stacking energy: -205.149 Base-Backbone interact. energy: -2.851 local terms energy: -251.582687 where: bonds (distance) C4'-P energy: -48.407 bonds (distance) P-C4' energy: -55.519 flat angles C4'-P-C4' energy: -57.001 flat angles P-C4'-P energy: -30.439 tors. eta vs tors. theta energy: -60.218 Dist. restrs. and SS energy: -117.000 (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: 129 Temperature: 1.150000 Total energy: -879.545885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.545885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.145885 (E_RNA) where: Base-Base interactions energy: -539.025 where: short stacking energy: -204.736 Base-Backbone interact. energy: -0.439 local terms energy: -217.682132 where: bonds (distance) C4'-P energy: -54.449 bonds (distance) P-C4' energy: -55.373 flat angles C4'-P-C4' energy: -45.775 flat angles P-C4'-P energy: -16.845 tors. eta vs tors. theta energy: -45.241 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: 7, replica: 4 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -725.153163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.153163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.553163 (E_RNA) where: Base-Base interactions energy: -387.501 where: short stacking energy: -164.269 Base-Backbone interact. energy: -0.302 local terms energy: -216.750007 where: bonds (distance) C4'-P energy: -45.983 bonds (distance) P-C4' energy: -47.190 flat angles C4'-P-C4' energy: -49.033 flat angles P-C4'-P energy: -41.008 tors. eta vs tors. theta energy: -33.536 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: 5 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -702.798139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.798139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.198139 (E_RNA) where: Base-Base interactions energy: -382.014 where: short stacking energy: -163.604 Base-Backbone interact. energy: -0.782 local terms energy: -199.401937 where: bonds (distance) C4'-P energy: -45.415 bonds (distance) P-C4' energy: -49.319 flat angles C4'-P-C4' energy: -41.883 flat angles P-C4'-P energy: -31.920 tors. eta vs tors. theta energy: -30.865 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: 9, replica: 6 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -675.082154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.082154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.682154 (E_RNA) where: Base-Base interactions energy: -404.108 where: short stacking energy: -156.067 Base-Backbone interact. energy: -0.033 local terms energy: -193.540721 where: bonds (distance) C4'-P energy: -50.927 bonds (distance) P-C4' energy: -53.343 flat angles C4'-P-C4' energy: -34.010 flat angles P-C4'-P energy: -28.858 tors. eta vs tors. theta energy: -26.402 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: 129 Temperature: 1.350000 Total energy: -533.636254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.636254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.036254 (E_RNA) where: Base-Base interactions energy: -283.280 where: short stacking energy: -130.272 Base-Backbone interact. energy: -2.399 local terms energy: -190.357250 where: bonds (distance) C4'-P energy: -43.271 bonds (distance) P-C4' energy: -49.423 flat angles C4'-P-C4' energy: -42.682 flat angles P-C4'-P energy: -27.995 tors. eta vs tors. theta energy: -26.986 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: 1, replica: 9 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -1037.887965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.887965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.487965 (E_RNA) where: Base-Base interactions energy: -628.912 where: short stacking energy: -256.175 Base-Backbone interact. energy: -0.724 local terms energy: -285.852418 where: bonds (distance) C4'-P energy: -53.158 bonds (distance) P-C4' energy: -49.059 flat angles C4'-P-C4' energy: -63.245 flat angles P-C4'-P energy: -43.917 tors. eta vs tors. theta energy: -76.473 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: 2, replica: 10 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -1015.473499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.473499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.073499 (E_RNA) where: Base-Base interactions energy: -608.638 where: short stacking energy: -245.207 Base-Backbone interact. energy: -0.373 local terms energy: -284.062477 where: bonds (distance) C4'-P energy: -47.905 bonds (distance) P-C4' energy: -59.354 flat angles C4'-P-C4' energy: -59.753 flat angles P-C4'-P energy: -43.771 tors. eta vs tors. theta energy: -73.280 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: 3, replica: 8 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -1008.286638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.286638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.886638 (E_RNA) where: Base-Base interactions energy: -588.870 where: short stacking energy: -249.712 Base-Backbone interact. energy: -0.472 local terms energy: -296.544536 where: bonds (distance) C4'-P energy: -51.212 bonds (distance) P-C4' energy: -60.779 flat angles C4'-P-C4' energy: -61.927 flat angles P-C4'-P energy: -45.489 tors. eta vs tors. theta energy: -77.138 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: 4, replica: 3 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -952.478254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.478254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.678254 (E_RNA) where: Base-Base interactions energy: -584.495 where: short stacking energy: -238.760 Base-Backbone interact. energy: 0.442 local terms energy: -249.625290 where: bonds (distance) C4'-P energy: -46.121 bonds (distance) P-C4' energy: -51.654 flat angles C4'-P-C4' energy: -55.189 flat angles P-C4'-P energy: -25.129 tors. eta vs tors. theta energy: -71.532 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: 5, replica: 7 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -932.520229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.520229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.120229 (E_RNA) where: Base-Base interactions energy: -551.466 where: short stacking energy: -232.516 Base-Backbone interact. energy: -1.373 local terms energy: -257.281089 where: bonds (distance) C4'-P energy: -49.175 bonds (distance) P-C4' energy: -42.970 flat angles C4'-P-C4' energy: -55.964 flat angles P-C4'-P energy: -42.465 tors. eta vs tors. theta energy: -66.707 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: 6, replica: 2 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -887.432547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.432547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.632547 (E_RNA) where: Base-Base interactions energy: -543.162 where: short stacking energy: -199.117 Base-Backbone interact. energy: 0.098 local terms energy: -225.568476 where: bonds (distance) C4'-P energy: -45.033 bonds (distance) P-C4' energy: -56.390 flat angles C4'-P-C4' energy: -49.433 flat angles P-C4'-P energy: -33.522 tors. eta vs tors. theta energy: -41.190 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: 4 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -758.607783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.607783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.407783 (E_RNA) where: Base-Base interactions energy: -419.461 where: short stacking energy: -181.436 Base-Backbone interact. energy: -1.111 local terms energy: -222.835528 where: bonds (distance) C4'-P energy: -45.386 bonds (distance) P-C4' energy: -49.185 flat angles C4'-P-C4' energy: -50.677 flat angles P-C4'-P energy: -37.108 tors. eta vs tors. theta energy: -40.479 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: 8, replica: 5 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -707.860003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.860003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.460003 (E_RNA) where: Base-Base interactions energy: -391.044 where: short stacking energy: -157.810 Base-Backbone interact. energy: 2.108 local terms energy: -196.524835 where: bonds (distance) C4'-P energy: -42.003 bonds (distance) P-C4' energy: -47.814 flat angles C4'-P-C4' energy: -42.663 flat angles P-C4'-P energy: -34.405 tors. eta vs tors. theta energy: -29.641 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: 9, replica: 6 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -696.178721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.178721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.378721 (E_RNA) where: Base-Base interactions energy: -427.988 where: short stacking energy: -170.758 Base-Backbone interact. energy: 10.642 local terms energy: -187.033624 where: bonds (distance) C4'-P energy: -48.677 bonds (distance) P-C4' energy: -42.356 flat angles C4'-P-C4' energy: -37.451 flat angles P-C4'-P energy: -22.433 tors. eta vs tors. theta energy: -36.118 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: 10, replica: 1 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -534.438830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.438830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.838830 (E_RNA) where: Base-Base interactions energy: -300.689 where: short stacking energy: -117.872 Base-Backbone interact. energy: 1.637 local terms energy: -177.786714 where: bonds (distance) C4'-P energy: -39.488 bonds (distance) P-C4' energy: -52.813 flat angles C4'-P-C4' energy: -29.642 flat angles P-C4'-P energy: -33.041 tors. eta vs tors. theta energy: -22.802 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: 1, replica: 9 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -1027.680146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.680146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.280146 (E_RNA) where: Base-Base interactions energy: -626.353 where: short stacking energy: -246.925 Base-Backbone interact. energy: -0.207 local terms energy: -278.719863 where: bonds (distance) C4'-P energy: -58.163 bonds (distance) P-C4' energy: -59.201 flat angles C4'-P-C4' energy: -57.683 flat angles P-C4'-P energy: -39.952 tors. eta vs tors. theta energy: -63.721 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: 2, replica: 10 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -1013.483611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.483611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.083611 (E_RNA) where: Base-Base interactions energy: -608.798 where: short stacking energy: -234.204 Base-Backbone interact. energy: -2.422 local terms energy: -279.863105 where: bonds (distance) C4'-P energy: -53.713 bonds (distance) P-C4' energy: -48.410 flat angles C4'-P-C4' energy: -60.591 flat angles P-C4'-P energy: -43.567 tors. eta vs tors. theta energy: -73.582 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: 3, replica: 8 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -999.472150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.472150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.872150 (E_RNA) where: Base-Base interactions energy: -592.256 where: short stacking energy: -244.692 Base-Backbone interact. energy: -1.713 local terms energy: -284.903183 where: bonds (distance) C4'-P energy: -52.252 bonds (distance) P-C4' energy: -56.299 flat angles C4'-P-C4' energy: -59.258 flat angles P-C4'-P energy: -48.324 tors. eta vs tors. theta energy: -68.771 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: 4, replica: 3 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -976.554122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.554122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.954122 (E_RNA) where: Base-Base interactions energy: -579.222 where: short stacking energy: -247.512 Base-Backbone interact. energy: -0.602 local terms energy: -276.129954 where: bonds (distance) C4'-P energy: -51.809 bonds (distance) P-C4' energy: -51.763 flat angles C4'-P-C4' energy: -55.999 flat angles P-C4'-P energy: -43.127 tors. eta vs tors. theta energy: -73.432 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: 5, replica: 7 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -909.027283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.027283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.027283 (E_RNA) where: Base-Base interactions energy: -542.962 where: short stacking energy: -221.631 Base-Backbone interact. energy: -2.796 local terms energy: -246.269592 where: bonds (distance) C4'-P energy: -53.235 bonds (distance) P-C4' energy: -50.879 flat angles C4'-P-C4' energy: -54.313 flat angles P-C4'-P energy: -32.236 tors. eta vs tors. theta energy: -55.606 Dist. restrs. and SS energy: -117.000 (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: 131 Temperature: 1.150000 Total energy: -864.692522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.692522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.692522 (E_RNA) where: Base-Base interactions energy: -540.887 where: short stacking energy: -208.155 Base-Backbone interact. energy: 0.575 local terms energy: -207.380847 where: bonds (distance) C4'-P energy: -48.367 bonds (distance) P-C4' energy: -33.973 flat angles C4'-P-C4' energy: -50.912 flat angles P-C4'-P energy: -38.115 tors. eta vs tors. theta energy: -36.014 Dist. restrs. and SS energy: -117.000 (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: 131 Temperature: 1.200000 Total energy: -779.991349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.991349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.591349 (E_RNA) where: Base-Base interactions energy: -450.874 where: short stacking energy: -179.191 Base-Backbone interact. energy: -1.347 local terms energy: -205.370289 where: bonds (distance) C4'-P energy: -42.458 bonds (distance) P-C4' energy: -46.390 flat angles C4'-P-C4' energy: -48.106 flat angles P-C4'-P energy: -30.575 tors. eta vs tors. theta energy: -37.841 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: 8, replica: 6 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -726.147038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.147038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.547038 (E_RNA) where: Base-Base interactions energy: -415.179 where: short stacking energy: -177.839 Base-Backbone interact. energy: -0.318 local terms energy: -217.049369 where: bonds (distance) C4'-P energy: -51.716 bonds (distance) P-C4' energy: -41.639 flat angles C4'-P-C4' energy: -49.054 flat angles P-C4'-P energy: -43.823 tors. eta vs tors. theta energy: -30.818 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: 9, replica: 5 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -673.389436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.389436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.789436 (E_RNA) where: Base-Base interactions energy: -364.624 where: short stacking energy: -147.366 Base-Backbone interact. energy: -1.416 local terms energy: -186.749212 where: bonds (distance) C4'-P energy: -42.343 bonds (distance) P-C4' energy: -49.824 flat angles C4'-P-C4' energy: -49.721 flat angles P-C4'-P energy: -30.287 tors. eta vs tors. theta energy: -14.573 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: 10, replica: 1 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -521.191963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.191963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.391963 (E_RNA) where: Base-Base interactions energy: -283.040 where: short stacking energy: -143.394 Base-Backbone interact. energy: -0.659 local terms energy: -181.692085 where: bonds (distance) C4'-P energy: -41.523 bonds (distance) P-C4' energy: -49.848 flat angles C4'-P-C4' energy: -40.441 flat angles P-C4'-P energy: -31.302 tors. eta vs tors. theta energy: -18.579 Dist. restrs. and SS energy: -55.800 (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: 132 Temperature: 0.900000 Total energy: -1022.358224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.358224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.758224 (E_RNA) where: Base-Base interactions energy: -615.555 where: short stacking energy: -252.476 Base-Backbone interact. energy: 0.762 local terms energy: -286.965612 where: bonds (distance) C4'-P energy: -56.082 bonds (distance) P-C4' energy: -56.066 flat angles C4'-P-C4' energy: -61.686 flat angles P-C4'-P energy: -42.901 tors. eta vs tors. theta energy: -70.231 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: 2, replica: 10 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -1005.281425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.281425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.881425 (E_RNA) where: Base-Base interactions energy: -601.024 where: short stacking energy: -242.486 Base-Backbone interact. energy: 0.451 local terms energy: -282.308740 where: bonds (distance) C4'-P energy: -53.225 bonds (distance) P-C4' energy: -53.148 flat angles C4'-P-C4' energy: -57.737 flat angles P-C4'-P energy: -48.472 tors. eta vs tors. theta energy: -69.726 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: 3, replica: 3 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -971.433500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.433500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.033500 (E_RNA) where: Base-Base interactions energy: -597.337 where: short stacking energy: -235.006 Base-Backbone interact. energy: -1.239 local terms energy: -250.457726 where: bonds (distance) C4'-P energy: -46.409 bonds (distance) P-C4' energy: -44.793 flat angles C4'-P-C4' energy: -59.244 flat angles P-C4'-P energy: -32.407 tors. eta vs tors. theta energy: -67.605 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: 4, replica: 8 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -967.158188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.158188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.558188 (E_RNA) where: Base-Base interactions energy: -573.866 where: short stacking energy: -231.914 Base-Backbone interact. energy: -1.896 local terms energy: -270.796443 where: bonds (distance) C4'-P energy: -53.045 bonds (distance) P-C4' energy: -47.991 flat angles C4'-P-C4' energy: -60.875 flat angles P-C4'-P energy: -39.364 tors. eta vs tors. theta energy: -69.522 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: 5, replica: 7 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -908.898712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.898712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.298712 (E_RNA) where: Base-Base interactions energy: -548.013 where: short stacking energy: -212.629 Base-Backbone interact. energy: -2.398 local terms energy: -237.888166 where: bonds (distance) C4'-P energy: -49.716 bonds (distance) P-C4' energy: -41.521 flat angles C4'-P-C4' energy: -58.327 flat angles P-C4'-P energy: -33.598 tors. eta vs tors. theta energy: -54.726 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: 6, replica: 2 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -855.213663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.213663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.813663 (E_RNA) where: Base-Base interactions energy: -512.406 where: short stacking energy: -189.865 Base-Backbone interact. energy: 0.692 local terms energy: -221.099258 where: bonds (distance) C4'-P energy: -40.297 bonds (distance) P-C4' energy: -47.678 flat angles C4'-P-C4' energy: -49.855 flat angles P-C4'-P energy: -42.565 tors. eta vs tors. theta energy: -40.705 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: 7, replica: 4 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -768.915098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.915098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.315098 (E_RNA) where: Base-Base interactions energy: -418.419 where: short stacking energy: -181.436 Base-Backbone interact. energy: -0.702 local terms energy: -229.194250 where: bonds (distance) C4'-P energy: -48.811 bonds (distance) P-C4' energy: -55.215 flat angles C4'-P-C4' energy: -53.786 flat angles P-C4'-P energy: -32.293 tors. eta vs tors. theta energy: -39.090 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: 6 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -740.283027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.283027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.083027 (E_RNA) where: Base-Base interactions energy: -433.611 where: short stacking energy: -194.630 Base-Backbone interact. energy: -0.304 local terms energy: -218.167798 where: bonds (distance) C4'-P energy: -49.319 bonds (distance) P-C4' energy: -50.652 flat angles C4'-P-C4' energy: -54.731 flat angles P-C4'-P energy: -21.887 tors. eta vs tors. theta energy: -41.578 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: 9, replica: 5 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -735.660668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.660668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.060668 (E_RNA) where: Base-Base interactions energy: -406.431 where: short stacking energy: -172.719 Base-Backbone interact. energy: -1.362 local terms energy: -207.267231 where: bonds (distance) C4'-P energy: -43.263 bonds (distance) P-C4' energy: -45.100 flat angles C4'-P-C4' energy: -46.951 flat angles P-C4'-P energy: -34.383 tors. eta vs tors. theta energy: -37.570 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: 10, replica: 1 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -496.065978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.065978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.465978 (E_RNA) where: Base-Base interactions energy: -279.395 where: short stacking energy: -120.905 Base-Backbone interact. energy: -0.589 local terms energy: -158.481658 where: bonds (distance) C4'-P energy: -35.430 bonds (distance) P-C4' energy: -40.933 flat angles C4'-P-C4' energy: -40.250 flat angles P-C4'-P energy: -19.926 tors. eta vs tors. theta energy: -21.943 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: 1, replica: 9 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -1032.843826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.843826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.443826 (E_RNA) where: Base-Base interactions energy: -636.127 where: short stacking energy: -254.920 Base-Backbone interact. energy: -0.220 local terms energy: -274.095962 where: bonds (distance) C4'-P energy: -49.468 bonds (distance) P-C4' energy: -60.501 flat angles C4'-P-C4' energy: -56.594 flat angles P-C4'-P energy: -34.647 tors. eta vs tors. theta energy: -72.885 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: 2, replica: 10 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -1005.763265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.763265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.363265 (E_RNA) where: Base-Base interactions energy: -607.619 where: short stacking energy: -261.106 Base-Backbone interact. energy: -0.627 local terms energy: -275.116690 where: bonds (distance) C4'-P energy: -51.384 bonds (distance) P-C4' energy: -49.155 flat angles C4'-P-C4' energy: -59.798 flat angles P-C4'-P energy: -45.876 tors. eta vs tors. theta energy: -68.904 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: 3, replica: 3 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -990.119410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.119410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.319410 (E_RNA) where: Base-Base interactions energy: -625.959 where: short stacking energy: -260.229 Base-Backbone interact. energy: -0.560 local terms energy: -244.800436 where: bonds (distance) C4'-P energy: -47.894 bonds (distance) P-C4' energy: -42.014 flat angles C4'-P-C4' energy: -52.758 flat angles P-C4'-P energy: -31.617 tors. eta vs tors. theta energy: -70.518 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: 4, replica: 8 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -956.266639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.266639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.866639 (E_RNA) where: Base-Base interactions energy: -581.083 where: short stacking energy: -227.012 Base-Backbone interact. energy: -0.139 local terms energy: -252.644680 where: bonds (distance) C4'-P energy: -52.612 bonds (distance) P-C4' energy: -51.910 flat angles C4'-P-C4' energy: -51.250 flat angles P-C4'-P energy: -29.892 tors. eta vs tors. theta energy: -66.980 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: 5, replica: 7 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -911.722515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.722515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.122515 (E_RNA) where: Base-Base interactions energy: -538.638 where: short stacking energy: -215.898 Base-Backbone interact. energy: -0.945 local terms energy: -251.539886 where: bonds (distance) C4'-P energy: -50.953 bonds (distance) P-C4' energy: -50.585 flat angles C4'-P-C4' energy: -51.621 flat angles P-C4'-P energy: -37.614 tors. eta vs tors. theta energy: -60.767 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: 6, replica: 2 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -862.018183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.018183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.418183 (E_RNA) where: Base-Base interactions energy: -504.671 where: short stacking energy: -204.327 Base-Backbone interact. energy: 1.148 local terms energy: -237.894398 where: bonds (distance) C4'-P energy: -53.628 bonds (distance) P-C4' energy: -51.874 flat angles C4'-P-C4' energy: -51.006 flat angles P-C4'-P energy: -31.884 tors. eta vs tors. theta energy: -49.502 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: 7, replica: 4 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -774.090127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.090127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.490127 (E_RNA) where: Base-Base interactions energy: -435.538 where: short stacking energy: -175.298 Base-Backbone interact. energy: -0.274 local terms energy: -217.677673 where: bonds (distance) C4'-P energy: -48.834 bonds (distance) P-C4' energy: -39.790 flat angles C4'-P-C4' energy: -49.571 flat angles P-C4'-P energy: -36.898 tors. eta vs tors. theta energy: -42.585 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: 6 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -763.256104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.256104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.656104 (E_RNA) where: Base-Base interactions energy: -458.000 where: short stacking energy: -179.005 Base-Backbone interact. energy: 1.203 local terms energy: -212.859190 where: bonds (distance) C4'-P energy: -45.129 bonds (distance) P-C4' energy: -49.372 flat angles C4'-P-C4' energy: -51.094 flat angles P-C4'-P energy: -34.183 tors. eta vs tors. theta energy: -33.081 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: 9, replica: 5 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -732.148326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.148326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.148326 (E_RNA) where: Base-Base interactions energy: -424.658 where: short stacking energy: -170.325 Base-Backbone interact. energy: -0.472 local terms energy: -190.017589 where: bonds (distance) C4'-P energy: -28.139 bonds (distance) P-C4' energy: -43.411 flat angles C4'-P-C4' energy: -48.393 flat angles P-C4'-P energy: -38.725 tors. eta vs tors. theta energy: -31.349 Dist. restrs. and SS energy: -117.000 (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: 133 Temperature: 1.350000 Total energy: -487.698004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.698004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.098004 (E_RNA) where: Base-Base interactions energy: -241.144 where: short stacking energy: -105.013 Base-Backbone interact. energy: -1.334 local terms energy: -178.619344 where: bonds (distance) C4'-P energy: -55.359 bonds (distance) P-C4' energy: -33.258 flat angles C4'-P-C4' energy: -47.155 flat angles P-C4'-P energy: -29.862 tors. eta vs tors. theta energy: -12.985 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: 1, replica: 9 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -1025.581582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.581582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.981582 (E_RNA) where: Base-Base interactions energy: -619.087 where: short stacking energy: -251.155 Base-Backbone interact. energy: -0.610 local terms energy: -285.284711 where: bonds (distance) C4'-P energy: -60.175 bonds (distance) P-C4' energy: -43.038 flat angles C4'-P-C4' energy: -65.791 flat angles P-C4'-P energy: -44.154 tors. eta vs tors. theta energy: -72.126 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: 2, replica: 10 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -986.231311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.231311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.231311 (E_RNA) where: Base-Base interactions energy: -611.455 where: short stacking energy: -263.622 Base-Backbone interact. energy: 0.016 local terms energy: -257.792430 where: bonds (distance) C4'-P energy: -53.384 bonds (distance) P-C4' energy: -48.831 flat angles C4'-P-C4' energy: -51.531 flat angles P-C4'-P energy: -42.652 tors. eta vs tors. theta energy: -61.395 Dist. restrs. and SS energy: -117.000 (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: 134 Temperature: 1.000000 Total energy: -979.761654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.761654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.161654 (E_RNA) where: Base-Base interactions energy: -585.959 where: short stacking energy: -249.096 Base-Backbone interact. energy: -1.475 local terms energy: -271.727325 where: bonds (distance) C4'-P energy: -53.734 bonds (distance) P-C4' energy: -49.057 flat angles C4'-P-C4' energy: -57.095 flat angles P-C4'-P energy: -38.580 tors. eta vs tors. theta energy: -73.261 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: 4, replica: 3 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -973.302459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.302459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.902459 (E_RNA) where: Base-Base interactions energy: -614.562 where: short stacking energy: -236.437 Base-Backbone interact. energy: 0.418 local terms energy: -236.758292 where: bonds (distance) C4'-P energy: -41.735 bonds (distance) P-C4' energy: -52.089 flat angles C4'-P-C4' energy: -57.730 flat angles P-C4'-P energy: -19.118 tors. eta vs tors. theta energy: -66.086 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: 5, replica: 7 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -940.906621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.906621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.506621 (E_RNA) where: Base-Base interactions energy: -568.901 where: short stacking energy: -232.186 Base-Backbone interact. energy: 0.493 local terms energy: -250.098098 where: bonds (distance) C4'-P energy: -45.905 bonds (distance) P-C4' energy: -39.276 flat angles C4'-P-C4' energy: -55.794 flat angles P-C4'-P energy: -38.618 tors. eta vs tors. theta energy: -70.506 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: 6, replica: 2 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -853.359441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.359441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.959441 (E_RNA) where: Base-Base interactions energy: -503.587 where: short stacking energy: -211.664 Base-Backbone interact. energy: 0.582 local terms energy: -227.954014 where: bonds (distance) C4'-P energy: -46.893 bonds (distance) P-C4' energy: -49.338 flat angles C4'-P-C4' energy: -53.147 flat angles P-C4'-P energy: -34.218 tors. eta vs tors. theta energy: -44.358 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: 7, replica: 6 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -763.296609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.296609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.696609 (E_RNA) where: Base-Base interactions energy: -455.441 where: short stacking energy: -186.731 Base-Backbone interact. energy: 5.614 local terms energy: -219.870120 where: bonds (distance) C4'-P energy: -52.750 bonds (distance) P-C4' energy: -46.234 flat angles C4'-P-C4' energy: -50.100 flat angles P-C4'-P energy: -31.664 tors. eta vs tors. theta energy: -39.123 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: 8, replica: 4 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -746.154461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.154461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.554461 (E_RNA) where: Base-Base interactions energy: -427.836 where: short stacking energy: -178.059 Base-Backbone interact. energy: 0.025 local terms energy: -197.743628 where: bonds (distance) C4'-P energy: -41.688 bonds (distance) P-C4' energy: -43.473 flat angles C4'-P-C4' energy: -54.038 flat angles P-C4'-P energy: -15.771 tors. eta vs tors. theta energy: -42.774 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: 9, replica: 5 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -700.258157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.258157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.658157 (E_RNA) where: Base-Base interactions energy: -381.887 where: short stacking energy: -155.256 Base-Backbone interact. energy: 0.687 local terms energy: -198.457458 where: bonds (distance) C4'-P energy: -54.617 bonds (distance) P-C4' energy: -45.195 flat angles C4'-P-C4' energy: -34.235 flat angles P-C4'-P energy: -35.149 tors. eta vs tors. theta energy: -29.262 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: 10, replica: 1 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -456.532125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.532125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.732125 (E_RNA) where: Base-Base interactions energy: -231.553 where: short stacking energy: -114.594 Base-Backbone interact. energy: -1.225 local terms energy: -176.953482 where: bonds (distance) C4'-P energy: -47.301 bonds (distance) P-C4' energy: -45.285 flat angles C4'-P-C4' energy: -43.111 flat angles P-C4'-P energy: -30.886 tors. eta vs tors. theta energy: -10.371 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: 9 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -1027.928135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.928135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.528135 (E_RNA) where: Base-Base interactions energy: -626.290 where: short stacking energy: -253.584 Base-Backbone interact. energy: -0.198 local terms energy: -279.039972 where: bonds (distance) C4'-P energy: -48.329 bonds (distance) P-C4' energy: -55.458 flat angles C4'-P-C4' energy: -61.434 flat angles P-C4'-P energy: -42.468 tors. eta vs tors. theta energy: -71.351 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: 2, replica: 10 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -1000.634437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.634437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.834437 (E_RNA) where: Base-Base interactions energy: -612.138 where: short stacking energy: -267.989 Base-Backbone interact. energy: -0.041 local terms energy: -269.654806 where: bonds (distance) C4'-P energy: -53.864 bonds (distance) P-C4' energy: -50.177 flat angles C4'-P-C4' energy: -61.096 flat angles P-C4'-P energy: -31.121 tors. eta vs tors. theta energy: -73.397 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: 3, replica: 8 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -1000.604022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.604022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.604022 (E_RNA) where: Base-Base interactions energy: -607.181 where: short stacking energy: -253.478 Base-Backbone interact. energy: -0.616 local terms energy: -275.806722 where: bonds (distance) C4'-P energy: -56.951 bonds (distance) P-C4' energy: -56.719 flat angles C4'-P-C4' energy: -56.481 flat angles P-C4'-P energy: -36.208 tors. eta vs tors. theta energy: -69.448 Dist. restrs. and SS energy: -117.000 (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: 7 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -960.078944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.078944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.678944 (E_RNA) where: Base-Base interactions energy: -571.347 where: short stacking energy: -221.765 Base-Backbone interact. energy: -1.405 local terms energy: -264.927168 where: bonds (distance) C4'-P energy: -55.837 bonds (distance) P-C4' energy: -48.809 flat angles C4'-P-C4' energy: -58.455 flat angles P-C4'-P energy: -36.924 tors. eta vs tors. theta energy: -64.901 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: 5, replica: 3 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -929.890847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.890847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.890847 (E_RNA) where: Base-Base interactions energy: -547.165 where: short stacking energy: -235.739 Base-Backbone interact. energy: -0.642 local terms energy: -265.083297 where: bonds (distance) C4'-P energy: -42.426 bonds (distance) P-C4' energy: -55.878 flat angles C4'-P-C4' energy: -58.342 flat angles P-C4'-P energy: -45.223 tors. eta vs tors. theta energy: -63.215 Dist. restrs. and SS energy: -117.000 (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: 135 Temperature: 1.150000 Total energy: -862.374396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.374396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.974396 (E_RNA) where: Base-Base interactions energy: -520.849 where: short stacking energy: -193.463 Base-Backbone interact. energy: 0.309 local terms energy: -219.434486 where: bonds (distance) C4'-P energy: -48.108 bonds (distance) P-C4' energy: -49.446 flat angles C4'-P-C4' energy: -48.455 flat angles P-C4'-P energy: -29.971 tors. eta vs tors. theta energy: -43.455 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: 7, replica: 6 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -803.050963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.050963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.450963 (E_RNA) where: Base-Base interactions energy: -455.028 where: short stacking energy: -201.438 Base-Backbone interact. energy: 0.841 local terms energy: -255.264080 where: bonds (distance) C4'-P energy: -53.772 bonds (distance) P-C4' energy: -47.893 flat angles C4'-P-C4' energy: -61.809 flat angles P-C4'-P energy: -35.738 tors. eta vs tors. theta energy: -56.052 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: 8, replica: 4 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -734.865027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.865027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.665027 (E_RNA) where: Base-Base interactions energy: -419.816 where: short stacking energy: -163.564 Base-Backbone interact. energy: -1.069 local terms energy: -198.780299 where: bonds (distance) C4'-P energy: -40.349 bonds (distance) P-C4' energy: -51.779 flat angles C4'-P-C4' energy: -39.668 flat angles P-C4'-P energy: -26.387 tors. eta vs tors. theta energy: -40.598 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: 5 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -707.217271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.217271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.217271 (E_RNA) where: Base-Base interactions energy: -401.532 where: short stacking energy: -180.433 Base-Backbone interact. energy: -2.272 local terms energy: -186.413335 where: bonds (distance) C4'-P energy: -42.397 bonds (distance) P-C4' energy: -42.963 flat angles C4'-P-C4' energy: -38.112 flat angles P-C4'-P energy: -27.639 tors. eta vs tors. theta energy: -35.302 Dist. restrs. and SS energy: -117.000 (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: 135 Temperature: 1.350000 Total energy: -475.627163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.627163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.627163 (E_RNA) where: Base-Base interactions energy: -261.677 where: short stacking energy: -133.215 Base-Backbone interact. energy: -0.480 local terms energy: -168.470353 where: bonds (distance) C4'-P energy: -45.756 bonds (distance) P-C4' energy: -38.164 flat angles C4'-P-C4' energy: -36.463 flat angles P-C4'-P energy: -32.099 tors. eta vs tors. theta energy: -15.988 Dist. restrs. and SS energy: -45.000 (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: 136 Temperature: 0.900000 Total energy: -1015.344576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.344576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.544576 (E_RNA) where: Base-Base interactions energy: -613.681 where: short stacking energy: -249.790 Base-Backbone interact. energy: -1.885 local terms energy: -280.977930 where: bonds (distance) C4'-P energy: -50.670 bonds (distance) P-C4' energy: -56.130 flat angles C4'-P-C4' energy: -59.090 flat angles P-C4'-P energy: -45.918 tors. eta vs tors. theta energy: -69.170 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: 2, replica: 9 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -988.260966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.260966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.860966 (E_RNA) where: Base-Base interactions energy: -605.190 where: short stacking energy: -248.453 Base-Backbone interact. energy: 3.155 local terms energy: -263.826261 where: bonds (distance) C4'-P energy: -48.916 bonds (distance) P-C4' energy: -49.932 flat angles C4'-P-C4' energy: -58.648 flat angles P-C4'-P energy: -44.776 tors. eta vs tors. theta energy: -61.555 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: 3, replica: 8 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -989.284703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.284703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.884703 (E_RNA) where: Base-Base interactions energy: -602.783 where: short stacking energy: -251.676 Base-Backbone interact. energy: -2.152 local terms energy: -261.950299 where: bonds (distance) C4'-P energy: -43.906 bonds (distance) P-C4' energy: -50.288 flat angles C4'-P-C4' energy: -56.933 flat angles P-C4'-P energy: -36.946 tors. eta vs tors. theta energy: -73.877 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: 4, replica: 7 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -961.875022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.875022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.275022 (E_RNA) where: Base-Base interactions energy: -575.575 where: short stacking energy: -239.036 Base-Backbone interact. energy: 0.443 local terms energy: -266.142961 where: bonds (distance) C4'-P energy: -44.396 bonds (distance) P-C4' energy: -51.735 flat angles C4'-P-C4' energy: -55.375 flat angles P-C4'-P energy: -39.279 tors. eta vs tors. theta energy: -75.358 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: 5, replica: 2 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -916.869362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.869362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.869362 (E_RNA) where: Base-Base interactions energy: -548.361 where: short stacking energy: -210.992 Base-Backbone interact. energy: -1.491 local terms energy: -250.017160 where: bonds (distance) C4'-P energy: -54.029 bonds (distance) P-C4' energy: -45.051 flat angles C4'-P-C4' energy: -58.801 flat angles P-C4'-P energy: -37.315 tors. eta vs tors. theta energy: -54.820 Dist. restrs. and SS energy: -117.000 (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: 136 Temperature: 1.150000 Total energy: -913.071728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.071728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.071728 (E_RNA) where: Base-Base interactions energy: -552.264 where: short stacking energy: -219.007 Base-Backbone interact. energy: -1.415 local terms energy: -242.392818 where: bonds (distance) C4'-P energy: -47.693 bonds (distance) P-C4' energy: -52.787 flat angles C4'-P-C4' energy: -56.224 flat angles P-C4'-P energy: -30.621 tors. eta vs tors. theta energy: -55.068 Dist. restrs. and SS energy: -117.000 (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: 136 Temperature: 1.200000 Total energy: -775.674566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.674566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.874566 (E_RNA) where: Base-Base interactions energy: -475.091 where: short stacking energy: -190.873 Base-Backbone interact. energy: 3.853 local terms energy: -212.636561 where: bonds (distance) C4'-P energy: -47.086 bonds (distance) P-C4' energy: -43.687 flat angles C4'-P-C4' energy: -47.510 flat angles P-C4'-P energy: -27.020 tors. eta vs tors. theta energy: -47.333 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: 4 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -727.886968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.886968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.286968 (E_RNA) where: Base-Base interactions energy: -399.092 where: short stacking energy: -160.086 Base-Backbone interact. energy: 1.564 local terms energy: -209.759124 where: bonds (distance) C4'-P energy: -55.516 bonds (distance) P-C4' energy: -49.853 flat angles C4'-P-C4' energy: -40.290 flat angles P-C4'-P energy: -27.436 tors. eta vs tors. theta energy: -36.664 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: 9, replica: 5 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -712.720085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.720085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.720085 (E_RNA) where: Base-Base interactions energy: -401.628 where: short stacking energy: -169.465 Base-Backbone interact. energy: 1.927 local terms energy: -196.019109 where: bonds (distance) C4'-P energy: -52.487 bonds (distance) P-C4' energy: -37.597 flat angles C4'-P-C4' energy: -48.830 flat angles P-C4'-P energy: -29.275 tors. eta vs tors. theta energy: -27.831 Dist. restrs. and SS energy: -117.000 (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: 136 Temperature: 1.350000 Total energy: -453.650071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.650071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.650071 (E_RNA) where: Base-Base interactions energy: -230.211 where: short stacking energy: -105.521 Base-Backbone interact. energy: 0.705 local terms energy: -170.144259 where: bonds (distance) C4'-P energy: -42.507 bonds (distance) P-C4' energy: -40.876 flat angles C4'-P-C4' energy: -38.233 flat angles P-C4'-P energy: -33.084 tors. eta vs tors. theta energy: -15.444 Dist. restrs. and SS energy: -54.000 (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: 137 Temperature: 0.900000 Total energy: -1037.318726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.318726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.918726 (E_RNA) where: Base-Base interactions energy: -637.458 where: short stacking energy: -256.361 Base-Backbone interact. energy: -0.844 local terms energy: -276.616939 where: bonds (distance) C4'-P energy: -52.310 bonds (distance) P-C4' energy: -55.899 flat angles C4'-P-C4' energy: -54.762 flat angles P-C4'-P energy: -46.022 tors. eta vs tors. theta energy: -67.623 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: 2, replica: 8 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -1006.284541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.284541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.684541 (E_RNA) where: Base-Base interactions energy: -616.261 where: short stacking energy: -261.175 Base-Backbone interact. energy: -0.752 local terms energy: -268.670897 where: bonds (distance) C4'-P energy: -47.797 bonds (distance) P-C4' energy: -41.115 flat angles C4'-P-C4' energy: -61.882 flat angles P-C4'-P energy: -38.681 tors. eta vs tors. theta energy: -79.196 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: 3, replica: 9 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -988.244462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.244462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.844462 (E_RNA) where: Base-Base interactions energy: -601.800 where: short stacking energy: -223.114 Base-Backbone interact. energy: -1.423 local terms energy: -262.620741 where: bonds (distance) C4'-P energy: -56.695 bonds (distance) P-C4' energy: -59.114 flat angles C4'-P-C4' energy: -51.436 flat angles P-C4'-P energy: -29.510 tors. eta vs tors. theta energy: -65.866 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: 4, replica: 7 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -955.315795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.315795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.715795 (E_RNA) where: Base-Base interactions energy: -566.074 where: short stacking energy: -238.622 Base-Backbone interact. energy: -1.311 local terms energy: -267.330772 where: bonds (distance) C4'-P energy: -48.266 bonds (distance) P-C4' energy: -60.850 flat angles C4'-P-C4' energy: -55.465 flat angles P-C4'-P energy: -35.155 tors. eta vs tors. theta energy: -67.593 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: 5, replica: 2 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -888.970756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.970756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.570756 (E_RNA) where: Base-Base interactions energy: -535.242 where: short stacking energy: -200.077 Base-Backbone interact. energy: 0.512 local terms energy: -231.840127 where: bonds (distance) C4'-P energy: -46.977 bonds (distance) P-C4' energy: -51.752 flat angles C4'-P-C4' energy: -47.244 flat angles P-C4'-P energy: -37.887 tors. eta vs tors. theta energy: -47.980 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: 6, replica: 3 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -918.730494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.730494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.930494 (E_RNA) where: Base-Base interactions energy: -552.995 where: short stacking energy: -232.660 Base-Backbone interact. energy: -1.122 local terms energy: -245.813367 where: bonds (distance) C4'-P energy: -48.305 bonds (distance) P-C4' energy: -50.995 flat angles C4'-P-C4' energy: -46.862 flat angles P-C4'-P energy: -27.939 tors. eta vs tors. theta energy: -71.713 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: 6 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -775.860288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.860288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.060288 (E_RNA) where: Base-Base interactions energy: -461.754 where: short stacking energy: -193.390 Base-Backbone interact. energy: 2.581 local terms energy: -224.886975 where: bonds (distance) C4'-P energy: -39.767 bonds (distance) P-C4' energy: -64.169 flat angles C4'-P-C4' energy: -54.719 flat angles P-C4'-P energy: -16.691 tors. eta vs tors. theta energy: -49.541 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: 5 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -732.988268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.988268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.188268 (E_RNA) where: Base-Base interactions energy: -427.663 where: short stacking energy: -180.912 Base-Backbone interact. energy: 0.287 local terms energy: -186.811902 where: bonds (distance) C4'-P energy: -37.217 bonds (distance) P-C4' energy: -42.474 flat angles C4'-P-C4' energy: -47.310 flat angles P-C4'-P energy: -20.317 tors. eta vs tors. theta energy: -39.495 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: 9, replica: 4 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -717.876478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.876478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.476478 (E_RNA) where: Base-Base interactions energy: -412.370 where: short stacking energy: -157.793 Base-Backbone interact. energy: -1.945 local terms energy: -190.161267 where: bonds (distance) C4'-P energy: -46.506 bonds (distance) P-C4' energy: -42.331 flat angles C4'-P-C4' energy: -46.355 flat angles P-C4'-P energy: -22.380 tors. eta vs tors. theta energy: -32.589 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: 10, replica: 1 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -444.455428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.455428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.855428 (E_RNA) where: Base-Base interactions energy: -217.279 where: short stacking energy: -114.680 Base-Backbone interact. energy: -0.707 local terms energy: -168.869139 where: bonds (distance) C4'-P energy: -35.063 bonds (distance) P-C4' energy: -49.228 flat angles C4'-P-C4' energy: -46.518 flat angles P-C4'-P energy: -16.725 tors. eta vs tors. theta energy: -21.335 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: 1, replica: 10 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -1032.145154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.145154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.745154 (E_RNA) where: Base-Base interactions energy: -624.015 where: short stacking energy: -256.731 Base-Backbone interact. energy: -1.038 local terms energy: -284.692347 where: bonds (distance) C4'-P energy: -58.848 bonds (distance) P-C4' energy: -54.699 flat angles C4'-P-C4' energy: -56.115 flat angles P-C4'-P energy: -41.384 tors. eta vs tors. theta energy: -73.647 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: 2, replica: 8 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -1016.139596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.139596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.539596 (E_RNA) where: Base-Base interactions energy: -604.732 where: short stacking energy: -263.919 Base-Backbone interact. energy: 0.594 local terms energy: -291.401759 where: bonds (distance) C4'-P energy: -54.693 bonds (distance) P-C4' energy: -51.140 flat angles C4'-P-C4' energy: -63.966 flat angles P-C4'-P energy: -41.806 tors. eta vs tors. theta energy: -79.796 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: 3, replica: 9 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -998.279771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.279771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.679771 (E_RNA) where: Base-Base interactions energy: -616.929 where: short stacking energy: -254.983 Base-Backbone interact. energy: 0.443 local terms energy: -261.193654 where: bonds (distance) C4'-P energy: -50.055 bonds (distance) P-C4' energy: -48.640 flat angles C4'-P-C4' energy: -54.512 flat angles P-C4'-P energy: -37.978 tors. eta vs tors. theta energy: -70.008 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: 4, replica: 7 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -974.302206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.302206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.302206 (E_RNA) where: Base-Base interactions energy: -581.695 where: short stacking energy: -241.475 Base-Backbone interact. energy: -0.845 local terms energy: -274.762375 where: bonds (distance) C4'-P energy: -50.854 bonds (distance) P-C4' energy: -54.967 flat angles C4'-P-C4' energy: -60.587 flat angles P-C4'-P energy: -33.852 tors. eta vs tors. theta energy: -74.503 Dist. restrs. and SS energy: -117.000 (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: 138 Temperature: 1.100000 Total energy: -939.118394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.118394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.518394 (E_RNA) where: Base-Base interactions energy: -561.038 where: short stacking energy: -228.638 Base-Backbone interact. energy: -1.511 local terms energy: -255.968646 where: bonds (distance) C4'-P energy: -47.358 bonds (distance) P-C4' energy: -50.122 flat angles C4'-P-C4' energy: -55.472 flat angles P-C4'-P energy: -40.814 tors. eta vs tors. theta energy: -62.202 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: 6, replica: 2 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -892.432186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.432186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.032186 (E_RNA) where: Base-Base interactions energy: -552.435 where: short stacking energy: -199.359 Base-Backbone interact. energy: 0.489 local terms energy: -218.086458 where: bonds (distance) C4'-P energy: -44.897 bonds (distance) P-C4' energy: -45.000 flat angles C4'-P-C4' energy: -52.214 flat angles P-C4'-P energy: -32.110 tors. eta vs tors. theta energy: -43.866 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: 7, replica: 6 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -796.967443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.967443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.367443 (E_RNA) where: Base-Base interactions energy: -489.629 where: short stacking energy: -186.125 Base-Backbone interact. energy: -2.084 local terms energy: -211.654159 where: bonds (distance) C4'-P energy: -36.806 bonds (distance) P-C4' energy: -51.706 flat angles C4'-P-C4' energy: -50.375 flat angles P-C4'-P energy: -26.547 tors. eta vs tors. theta energy: -46.221 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: 8, replica: 5 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -769.606697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.606697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.006697 (E_RNA) where: Base-Base interactions energy: -432.468 where: short stacking energy: -171.198 Base-Backbone interact. energy: -1.025 local terms energy: -215.513637 where: bonds (distance) C4'-P energy: -49.798 bonds (distance) P-C4' energy: -51.513 flat angles C4'-P-C4' energy: -42.176 flat angles P-C4'-P energy: -28.751 tors. eta vs tors. theta energy: -43.276 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: 9, replica: 4 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -760.003650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.003650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.603650 (E_RNA) where: Base-Base interactions energy: -426.823 where: short stacking energy: -170.955 Base-Backbone interact. energy: -2.254 local terms energy: -208.526514 where: bonds (distance) C4'-P energy: -37.381 bonds (distance) P-C4' energy: -59.934 flat angles C4'-P-C4' energy: -43.637 flat angles P-C4'-P energy: -28.280 tors. eta vs tors. theta energy: -39.294 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: 10, replica: 1 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -499.574116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.574116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.574116 (E_RNA) where: Base-Base interactions energy: -261.004 where: short stacking energy: -122.650 Base-Backbone interact. energy: -1.230 local terms energy: -183.340145 where: bonds (distance) C4'-P energy: -41.273 bonds (distance) P-C4' energy: -35.898 flat angles C4'-P-C4' energy: -53.765 flat angles P-C4'-P energy: -34.552 tors. eta vs tors. theta energy: -17.852 Dist. restrs. and SS energy: -54.000 (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: 139 Temperature: 0.900000 Total energy: -1026.457326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.457326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.857326 (E_RNA) where: Base-Base interactions energy: -627.512 where: short stacking energy: -263.413 Base-Backbone interact. energy: -0.977 local terms energy: -277.367973 where: bonds (distance) C4'-P energy: -54.484 bonds (distance) P-C4' energy: -59.146 flat angles C4'-P-C4' energy: -54.916 flat angles P-C4'-P energy: -33.145 tors. eta vs tors. theta energy: -75.678 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: 2, replica: 9 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -1017.268179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.268179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.668179 (E_RNA) where: Base-Base interactions energy: -625.081 where: short stacking energy: -249.576 Base-Backbone interact. energy: -0.201 local terms energy: -271.385715 where: bonds (distance) C4'-P energy: -64.436 bonds (distance) P-C4' energy: -46.899 flat angles C4'-P-C4' energy: -64.404 flat angles P-C4'-P energy: -34.492 tors. eta vs tors. theta energy: -61.153 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: 3, replica: 8 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -973.342554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.342554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.742554 (E_RNA) where: Base-Base interactions energy: -577.269 where: short stacking energy: -238.267 Base-Backbone interact. energy: 0.362 local terms energy: -275.836195 where: bonds (distance) C4'-P energy: -50.933 bonds (distance) P-C4' energy: -55.975 flat angles C4'-P-C4' energy: -56.071 flat angles P-C4'-P energy: -37.945 tors. eta vs tors. theta energy: -74.912 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: 4, replica: 7 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -974.964890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.964890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.564890 (E_RNA) where: Base-Base interactions energy: -575.027 where: short stacking energy: -236.585 Base-Backbone interact. energy: -1.548 local terms energy: -275.990029 where: bonds (distance) C4'-P energy: -52.667 bonds (distance) P-C4' energy: -56.253 flat angles C4'-P-C4' energy: -55.638 flat angles P-C4'-P energy: -34.037 tors. eta vs tors. theta energy: -77.395 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: 5, replica: 3 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -940.520373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.520373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.920373 (E_RNA) where: Base-Base interactions energy: -569.690 where: short stacking energy: -238.190 Base-Backbone interact. energy: 1.270 local terms energy: -251.500227 where: bonds (distance) C4'-P energy: -45.767 bonds (distance) P-C4' energy: -54.240 flat angles C4'-P-C4' energy: -47.208 flat angles P-C4'-P energy: -35.355 tors. eta vs tors. theta energy: -68.931 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: 6, replica: 6 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -812.579769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.579769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.379769 (E_RNA) where: Base-Base interactions energy: -504.306 where: short stacking energy: -197.465 Base-Backbone interact. energy: 2.481 local terms energy: -222.554702 where: bonds (distance) C4'-P energy: -41.739 bonds (distance) P-C4' energy: -46.013 flat angles C4'-P-C4' energy: -47.703 flat angles P-C4'-P energy: -34.779 tors. eta vs tors. theta energy: -52.321 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: 7, replica: 2 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -862.774100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.774100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.574100 (E_RNA) where: Base-Base interactions energy: -520.078 where: short stacking energy: -201.821 Base-Backbone interact. energy: 2.070 local terms energy: -229.565729 where: bonds (distance) C4'-P energy: -49.124 bonds (distance) P-C4' energy: -54.447 flat angles C4'-P-C4' energy: -52.189 flat angles P-C4'-P energy: -30.749 tors. eta vs tors. theta energy: -43.056 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: 8, replica: 5 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -746.595106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.595106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.195106 (E_RNA) where: Base-Base interactions energy: -436.796 where: short stacking energy: -184.746 Base-Backbone interact. energy: -1.283 local terms energy: -186.115797 where: bonds (distance) C4'-P energy: -27.970 bonds (distance) P-C4' energy: -44.645 flat angles C4'-P-C4' energy: -50.164 flat angles P-C4'-P energy: -20.886 tors. eta vs tors. theta energy: -42.450 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: 9, replica: 4 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -804.564622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.564622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.764622 (E_RNA) where: Base-Base interactions energy: -454.643 where: short stacking energy: -178.619 Base-Backbone interact. energy: 2.688 local terms energy: -233.809906 where: bonds (distance) C4'-P energy: -39.990 bonds (distance) P-C4' energy: -54.717 flat angles C4'-P-C4' energy: -53.851 flat angles P-C4'-P energy: -39.510 tors. eta vs tors. theta energy: -45.743 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: 10, replica: 1 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -478.795149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.795149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.195149 (E_RNA) where: Base-Base interactions energy: -270.446 where: short stacking energy: -135.249 Base-Backbone interact. energy: -0.320 local terms energy: -150.428958 where: bonds (distance) C4'-P energy: -40.454 bonds (distance) P-C4' energy: -24.731 flat angles C4'-P-C4' energy: -41.989 flat angles P-C4'-P energy: -27.504 tors. eta vs tors. theta energy: -15.750 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: 1, replica: 9 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -1039.703374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.703374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.303374 (E_RNA) where: Base-Base interactions energy: -639.686 where: short stacking energy: -249.052 Base-Backbone interact. energy: -2.032 local terms energy: -275.584814 where: bonds (distance) C4'-P energy: -54.618 bonds (distance) P-C4' energy: -55.553 flat angles C4'-P-C4' energy: -55.658 flat angles P-C4'-P energy: -37.162 tors. eta vs tors. theta energy: -72.594 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: 2, replica: 10 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -1015.291788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.291788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.891788 (E_RNA) where: Base-Base interactions energy: -608.242 where: short stacking energy: -246.729 Base-Backbone interact. energy: -0.831 local terms energy: -283.818315 where: bonds (distance) C4'-P energy: -63.265 bonds (distance) P-C4' energy: -55.227 flat angles C4'-P-C4' energy: -64.653 flat angles P-C4'-P energy: -30.540 tors. eta vs tors. theta energy: -70.134 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: 3, replica: 8 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -993.650738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.650738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.250738 (E_RNA) where: Base-Base interactions energy: -588.360 where: short stacking energy: -254.702 Base-Backbone interact. energy: -2.340 local terms energy: -280.550859 where: bonds (distance) C4'-P energy: -50.173 bonds (distance) P-C4' energy: -56.234 flat angles C4'-P-C4' energy: -57.252 flat angles P-C4'-P energy: -40.778 tors. eta vs tors. theta energy: -76.114 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: 4, replica: 7 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -968.342916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.342916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.942916 (E_RNA) where: Base-Base interactions energy: -568.767 where: short stacking energy: -247.402 Base-Backbone interact. energy: -0.731 local terms energy: -276.444920 where: bonds (distance) C4'-P energy: -46.435 bonds (distance) P-C4' energy: -54.335 flat angles C4'-P-C4' energy: -59.031 flat angles P-C4'-P energy: -43.616 tors. eta vs tors. theta energy: -73.027 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: 5, replica: 3 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -958.098686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.098686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.498686 (E_RNA) where: Base-Base interactions energy: -569.234 where: short stacking energy: -239.528 Base-Backbone interact. energy: -1.063 local terms energy: -267.201446 where: bonds (distance) C4'-P energy: -42.684 bonds (distance) P-C4' energy: -51.284 flat angles C4'-P-C4' energy: -52.437 flat angles P-C4'-P energy: -47.037 tors. eta vs tors. theta energy: -73.759 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: 6, replica: 6 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -830.248908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.248908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.648908 (E_RNA) where: Base-Base interactions energy: -495.797 where: short stacking energy: -199.167 Base-Backbone interact. energy: -1.044 local terms energy: -239.808074 where: bonds (distance) C4'-P energy: -51.768 bonds (distance) P-C4' energy: -53.787 flat angles C4'-P-C4' energy: -49.778 flat angles P-C4'-P energy: -34.698 tors. eta vs tors. theta energy: -49.777 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: 7, replica: 2 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -854.227373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.227373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.827373 (E_RNA) where: Base-Base interactions energy: -517.721 where: short stacking energy: -201.983 Base-Backbone interact. energy: -0.684 local terms energy: -222.423048 where: bonds (distance) C4'-P energy: -47.731 bonds (distance) P-C4' energy: -49.298 flat angles C4'-P-C4' energy: -52.275 flat angles P-C4'-P energy: -33.159 tors. eta vs tors. theta energy: -39.960 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: 5 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -742.580686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.580686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.180686 (E_RNA) where: Base-Base interactions energy: -421.153 where: short stacking energy: -174.341 Base-Backbone interact. energy: -1.606 local terms energy: -197.422057 where: bonds (distance) C4'-P energy: -43.892 bonds (distance) P-C4' energy: -38.539 flat angles C4'-P-C4' energy: -43.738 flat angles P-C4'-P energy: -34.949 tors. eta vs tors. theta energy: -36.304 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: 9, replica: 4 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -791.206245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.206245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.006245 (E_RNA) where: Base-Base interactions energy: -465.009 where: short stacking energy: -185.581 Base-Backbone interact. energy: -0.179 local terms energy: -210.818597 where: bonds (distance) C4'-P energy: -37.690 bonds (distance) P-C4' energy: -47.218 flat angles C4'-P-C4' energy: -53.749 flat angles P-C4'-P energy: -21.470 tors. eta vs tors. theta energy: -50.692 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: 10, replica: 1 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -454.556079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.556079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.556079 (E_RNA) where: Base-Base interactions energy: -224.942 where: short stacking energy: -121.973 Base-Backbone interact. energy: 0.254 local terms energy: -175.868290 where: bonds (distance) C4'-P energy: -51.945 bonds (distance) P-C4' energy: -47.406 flat angles C4'-P-C4' energy: -34.274 flat angles P-C4'-P energy: -25.400 tors. eta vs tors. theta energy: -16.843 Dist. restrs. and SS energy: -54.000 (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: 141 Temperature: 0.900000 Total energy: -1040.884909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.884909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.484909 (E_RNA) where: Base-Base interactions energy: -648.450 where: short stacking energy: -239.032 Base-Backbone interact. energy: 0.707 local terms energy: -270.741860 where: bonds (distance) C4'-P energy: -51.414 bonds (distance) P-C4' energy: -57.466 flat angles C4'-P-C4' energy: -58.677 flat angles P-C4'-P energy: -33.734 tors. eta vs tors. theta energy: -69.449 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: 2, replica: 10 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -1007.705219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.705219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.905219 (E_RNA) where: Base-Base interactions energy: -615.348 where: short stacking energy: -245.620 Base-Backbone interact. energy: -0.679 local terms energy: -272.878928 where: bonds (distance) C4'-P energy: -55.441 bonds (distance) P-C4' energy: -47.278 flat angles C4'-P-C4' energy: -53.743 flat angles P-C4'-P energy: -46.309 tors. eta vs tors. theta energy: -70.109 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: 3, replica: 8 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -992.493571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.493571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.893571 (E_RNA) where: Base-Base interactions energy: -585.624 where: short stacking energy: -235.575 Base-Backbone interact. energy: 0.364 local terms energy: -286.633983 where: bonds (distance) C4'-P energy: -58.380 bonds (distance) P-C4' energy: -57.242 flat angles C4'-P-C4' energy: -61.167 flat angles P-C4'-P energy: -36.391 tors. eta vs tors. theta energy: -73.454 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: 4, replica: 3 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -974.045994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.045994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.645994 (E_RNA) where: Base-Base interactions energy: -567.213 where: short stacking energy: -238.801 Base-Backbone interact. energy: -2.555 local terms energy: -281.878585 where: bonds (distance) C4'-P energy: -48.773 bonds (distance) P-C4' energy: -57.167 flat angles C4'-P-C4' energy: -59.849 flat angles P-C4'-P energy: -39.415 tors. eta vs tors. theta energy: -76.674 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: 5, replica: 7 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -944.395536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.395536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.395536 (E_RNA) where: Base-Base interactions energy: -579.899 where: short stacking energy: -234.434 Base-Backbone interact. energy: -1.488 local terms energy: -246.008425 where: bonds (distance) C4'-P energy: -38.961 bonds (distance) P-C4' energy: -46.405 flat angles C4'-P-C4' energy: -60.110 flat angles P-C4'-P energy: -27.934 tors. eta vs tors. theta energy: -72.599 Dist. restrs. and SS energy: -117.000 (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: 141 Temperature: 1.150000 Total energy: -882.849332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.849332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.649332 (E_RNA) where: Base-Base interactions energy: -530.232 where: short stacking energy: -199.059 Base-Backbone interact. energy: -2.668 local terms energy: -234.749302 where: bonds (distance) C4'-P energy: -48.615 bonds (distance) P-C4' energy: -47.170 flat angles C4'-P-C4' energy: -55.145 flat angles P-C4'-P energy: -42.131 tors. eta vs tors. theta energy: -41.688 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: 141 Temperature: 1.200000 Total energy: -778.197653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.197653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.197653 (E_RNA) where: Base-Base interactions energy: -446.656 where: short stacking energy: -196.696 Base-Backbone interact. energy: 2.853 local terms energy: -244.393970 where: bonds (distance) C4'-P energy: -49.914 bonds (distance) P-C4' energy: -46.607 flat angles C4'-P-C4' energy: -54.373 flat angles P-C4'-P energy: -42.335 tors. eta vs tors. theta energy: -51.165 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: 8, replica: 4 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -803.736466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.736466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.936466 (E_RNA) where: Base-Base interactions energy: -474.412 where: short stacking energy: -192.500 Base-Backbone interact. energy: -0.532 local terms energy: -209.992609 where: bonds (distance) C4'-P energy: -49.625 bonds (distance) P-C4' energy: -43.179 flat angles C4'-P-C4' energy: -51.149 flat angles P-C4'-P energy: -22.127 tors. eta vs tors. theta energy: -43.912 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: 9, replica: 5 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -744.572171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.572171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.172171 (E_RNA) where: Base-Base interactions energy: -428.004 where: short stacking energy: -170.837 Base-Backbone interact. energy: -0.506 local terms energy: -193.662348 where: bonds (distance) C4'-P energy: -33.525 bonds (distance) P-C4' energy: -51.011 flat angles C4'-P-C4' energy: -54.025 flat angles P-C4'-P energy: -25.247 tors. eta vs tors. theta energy: -29.854 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: 10, replica: 1 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -436.761951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.761951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.161951 (E_RNA) where: Base-Base interactions energy: -204.327 where: short stacking energy: -93.718 Base-Backbone interact. energy: 0.366 local terms energy: -175.201409 where: bonds (distance) C4'-P energy: -44.187 bonds (distance) P-C4' energy: -49.414 flat angles C4'-P-C4' energy: -44.936 flat angles P-C4'-P energy: -24.440 tors. eta vs tors. theta energy: -12.225 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: 1, replica: 9 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -1046.779438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.779438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.379438 (E_RNA) where: Base-Base interactions energy: -639.379 where: short stacking energy: -264.650 Base-Backbone interact. energy: 0.245 local terms energy: -285.245527 where: bonds (distance) C4'-P energy: -56.012 bonds (distance) P-C4' energy: -59.511 flat angles C4'-P-C4' energy: -59.748 flat angles P-C4'-P energy: -32.652 tors. eta vs tors. theta energy: -77.322 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: 2, replica: 10 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -1002.098561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.098561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.698561 (E_RNA) where: Base-Base interactions energy: -618.242 where: short stacking energy: -245.234 Base-Backbone interact. energy: -0.802 local terms energy: -260.655165 where: bonds (distance) C4'-P energy: -44.412 bonds (distance) P-C4' energy: -51.604 flat angles C4'-P-C4' energy: -60.956 flat angles P-C4'-P energy: -32.965 tors. eta vs tors. theta energy: -70.718 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: 3, replica: 8 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -971.125395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.125395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.725395 (E_RNA) where: Base-Base interactions energy: -578.806 where: short stacking energy: -234.602 Base-Backbone interact. energy: -0.176 local terms energy: -269.743385 where: bonds (distance) C4'-P energy: -47.878 bonds (distance) P-C4' energy: -55.061 flat angles C4'-P-C4' energy: -57.660 flat angles P-C4'-P energy: -40.635 tors. eta vs tors. theta energy: -68.509 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: 4, replica: 3 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -957.852386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.852386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.452386 (E_RNA) where: Base-Base interactions energy: -592.078 where: short stacking energy: -247.433 Base-Backbone interact. energy: 0.353 local terms energy: -243.727215 where: bonds (distance) C4'-P energy: -45.772 bonds (distance) P-C4' energy: -40.604 flat angles C4'-P-C4' energy: -58.368 flat angles P-C4'-P energy: -32.723 tors. eta vs tors. theta energy: -66.260 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: 5, replica: 7 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -913.178419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.178419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.778419 (E_RNA) where: Base-Base interactions energy: -551.938 where: short stacking energy: -228.064 Base-Backbone interact. energy: -0.956 local terms energy: -237.884384 where: bonds (distance) C4'-P energy: -36.561 bonds (distance) P-C4' energy: -41.235 flat angles C4'-P-C4' energy: -57.211 flat angles P-C4'-P energy: -32.070 tors. eta vs tors. theta energy: -70.808 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: 6, replica: 2 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -821.107792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.107792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.507792 (E_RNA) where: Base-Base interactions energy: -484.157 where: short stacking energy: -180.416 Base-Backbone interact. energy: -0.243 local terms energy: -225.107444 where: bonds (distance) C4'-P energy: -34.725 bonds (distance) P-C4' energy: -58.843 flat angles C4'-P-C4' energy: -54.177 flat angles P-C4'-P energy: -32.452 tors. eta vs tors. theta energy: -44.910 Dist. restrs. and SS energy: -111.600 (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: 142 Temperature: 1.200000 Total energy: -799.360645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.360645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.760645 (E_RNA) where: Base-Base interactions energy: -485.060 where: short stacking energy: -181.576 Base-Backbone interact. energy: -1.388 local terms energy: -219.312583 where: bonds (distance) C4'-P energy: -46.315 bonds (distance) P-C4' energy: -46.008 flat angles C4'-P-C4' energy: -50.709 flat angles P-C4'-P energy: -33.202 tors. eta vs tors. theta energy: -43.079 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: 8, replica: 4 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -797.414757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.414757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.814757 (E_RNA) where: Base-Base interactions energy: -471.881 where: short stacking energy: -177.309 Base-Backbone interact. energy: -0.913 local terms energy: -204.020998 where: bonds (distance) C4'-P energy: -43.773 bonds (distance) P-C4' energy: -57.194 flat angles C4'-P-C4' energy: -47.143 flat angles P-C4'-P energy: -12.211 tors. eta vs tors. theta energy: -43.700 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: 9, replica: 5 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -712.242006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.242006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.842006 (E_RNA) where: Base-Base interactions energy: -402.372 where: short stacking energy: -159.193 Base-Backbone interact. energy: 0.203 local terms energy: -187.673783 where: bonds (distance) C4'-P energy: -39.397 bonds (distance) P-C4' energy: -46.854 flat angles C4'-P-C4' energy: -47.151 flat angles P-C4'-P energy: -23.212 tors. eta vs tors. theta energy: -31.059 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: 10, replica: 1 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -466.762430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.762430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.762430 (E_RNA) where: Base-Base interactions energy: -244.549 where: short stacking energy: -115.261 Base-Backbone interact. energy: 3.034 local terms energy: -171.246917 where: bonds (distance) C4'-P energy: -43.165 bonds (distance) P-C4' energy: -51.223 flat angles C4'-P-C4' energy: -40.249 flat angles P-C4'-P energy: -26.021 tors. eta vs tors. theta energy: -10.589 Dist. restrs. and SS energy: -54.000 (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: 143 Temperature: 0.900000 Total energy: -1038.950281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.950281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.550281 (E_RNA) where: Base-Base interactions energy: -620.600 where: short stacking energy: -260.182 Base-Backbone interact. energy: -1.526 local terms energy: -294.423611 where: bonds (distance) C4'-P energy: -60.912 bonds (distance) P-C4' energy: -54.375 flat angles C4'-P-C4' energy: -61.305 flat angles P-C4'-P energy: -42.194 tors. eta vs tors. theta energy: -75.638 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: 2, replica: 8 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -995.669402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.669402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.869402 (E_RNA) where: Base-Base interactions energy: -610.212 where: short stacking energy: -243.005 Base-Backbone interact. energy: -0.636 local terms energy: -266.021601 where: bonds (distance) C4'-P energy: -55.457 bonds (distance) P-C4' energy: -51.858 flat angles C4'-P-C4' energy: -55.006 flat angles P-C4'-P energy: -34.557 tors. eta vs tors. theta energy: -69.144 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: 3, replica: 10 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -985.540933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.540933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.740933 (E_RNA) where: Base-Base interactions energy: -599.313 where: short stacking energy: -232.467 Base-Backbone interact. energy: -0.907 local terms energy: -266.520429 where: bonds (distance) C4'-P energy: -41.657 bonds (distance) P-C4' energy: -54.938 flat angles C4'-P-C4' energy: -61.639 flat angles P-C4'-P energy: -36.948 tors. eta vs tors. theta energy: -71.337 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: 4, replica: 3 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -966.332013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.332013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.732013 (E_RNA) where: Base-Base interactions energy: -585.949 where: short stacking energy: -246.427 Base-Backbone interact. energy: 3.498 local terms energy: -263.280914 where: bonds (distance) C4'-P energy: -52.819 bonds (distance) P-C4' energy: -46.641 flat angles C4'-P-C4' energy: -58.677 flat angles P-C4'-P energy: -34.149 tors. eta vs tors. theta energy: -70.994 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: 5, replica: 7 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -944.941433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.941433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.141433 (E_RNA) where: Base-Base interactions energy: -558.196 where: short stacking energy: -241.031 Base-Backbone interact. energy: -0.952 local terms energy: -266.993077 where: bonds (distance) C4'-P energy: -51.587 bonds (distance) P-C4' energy: -53.456 flat angles C4'-P-C4' energy: -52.839 flat angles P-C4'-P energy: -33.673 tors. eta vs tors. theta energy: -75.438 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: 6, replica: 2 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -847.424626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.424626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.824626 (E_RNA) where: Base-Base interactions energy: -499.007 where: short stacking energy: -201.829 Base-Backbone interact. energy: 3.330 local terms energy: -231.147942 where: bonds (distance) C4'-P energy: -47.198 bonds (distance) P-C4' energy: -46.530 flat angles C4'-P-C4' energy: -49.438 flat angles P-C4'-P energy: -36.215 tors. eta vs tors. theta energy: -51.766 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: 7, replica: 6 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -774.148954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.148954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.748954 (E_RNA) where: Base-Base interactions energy: -469.294 where: short stacking energy: -188.183 Base-Backbone interact. energy: 2.671 local terms energy: -221.126602 where: bonds (distance) C4'-P energy: -41.300 bonds (distance) P-C4' energy: -53.735 flat angles C4'-P-C4' energy: -49.934 flat angles P-C4'-P energy: -37.403 tors. eta vs tors. theta energy: -38.755 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: 8, replica: 5 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -689.749191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.749191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.349191 (E_RNA) where: Base-Base interactions energy: -375.272 where: short stacking energy: -171.194 Base-Backbone interact. energy: -1.217 local terms energy: -190.860709 where: bonds (distance) C4'-P energy: -41.218 bonds (distance) P-C4' energy: -40.135 flat angles C4'-P-C4' energy: -47.915 flat angles P-C4'-P energy: -31.827 tors. eta vs tors. theta energy: -29.766 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: 9, replica: 4 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -772.483559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.483559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.683559 (E_RNA) where: Base-Base interactions energy: -440.818 where: short stacking energy: -163.958 Base-Backbone interact. energy: 4.125 local terms energy: -216.990185 where: bonds (distance) C4'-P energy: -49.405 bonds (distance) P-C4' energy: -51.737 flat angles C4'-P-C4' energy: -40.477 flat angles P-C4'-P energy: -30.787 tors. eta vs tors. theta energy: -44.584 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: 10, replica: 1 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -436.404943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.404943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.804943 (E_RNA) where: Base-Base interactions energy: -215.712 where: short stacking energy: -90.930 Base-Backbone interact. energy: -1.744 local terms energy: -161.349500 where: bonds (distance) C4'-P energy: -42.485 bonds (distance) P-C4' energy: -54.805 flat angles C4'-P-C4' energy: -40.557 flat angles P-C4'-P energy: -19.668 tors. eta vs tors. theta energy: -3.835 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: 1, replica: 8 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -1028.408984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.408984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.808984 (E_RNA) where: Base-Base interactions energy: -634.735 where: short stacking energy: -250.735 Base-Backbone interact. energy: -1.167 local terms energy: -271.906976 where: bonds (distance) C4'-P energy: -48.837 bonds (distance) P-C4' energy: -53.594 flat angles C4'-P-C4' energy: -61.238 flat angles P-C4'-P energy: -39.180 tors. eta vs tors. theta energy: -69.057 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: 2, replica: 9 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -1016.679873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.679873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.879873 (E_RNA) where: Base-Base interactions energy: -623.254 where: short stacking energy: -257.255 Base-Backbone interact. energy: -2.038 local terms energy: -272.587695 where: bonds (distance) C4'-P energy: -56.080 bonds (distance) P-C4' energy: -45.353 flat angles C4'-P-C4' energy: -56.455 flat angles P-C4'-P energy: -39.477 tors. eta vs tors. theta energy: -75.222 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: 3, replica: 10 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -995.453833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.453833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.053833 (E_RNA) where: Base-Base interactions energy: -598.617 where: short stacking energy: -256.395 Base-Backbone interact. energy: -2.115 local terms energy: -272.320974 where: bonds (distance) C4'-P energy: -47.805 bonds (distance) P-C4' energy: -54.454 flat angles C4'-P-C4' energy: -58.076 flat angles P-C4'-P energy: -38.278 tors. eta vs tors. theta energy: -73.708 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: 4, replica: 3 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -960.862160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.862160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.262160 (E_RNA) where: Base-Base interactions energy: -576.833 where: short stacking energy: -239.071 Base-Backbone interact. energy: -0.891 local terms energy: -262.538864 where: bonds (distance) C4'-P energy: -55.748 bonds (distance) P-C4' energy: -49.417 flat angles C4'-P-C4' energy: -54.463 flat angles P-C4'-P energy: -41.850 tors. eta vs tors. theta energy: -61.062 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: 5, replica: 7 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -963.791224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.791224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.791224 (E_RNA) where: Base-Base interactions energy: -583.465 where: short stacking energy: -252.535 Base-Backbone interact. energy: -0.922 local terms energy: -262.403994 where: bonds (distance) C4'-P energy: -41.682 bonds (distance) P-C4' energy: -46.814 flat angles C4'-P-C4' energy: -60.733 flat angles P-C4'-P energy: -38.663 tors. eta vs tors. theta energy: -74.513 Dist. restrs. and SS energy: -117.000 (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: 144 Temperature: 1.150000 Total energy: -840.798490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.798490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.998490 (E_RNA) where: Base-Base interactions energy: -500.602 where: short stacking energy: -193.839 Base-Backbone interact. energy: -1.143 local terms energy: -220.253782 where: bonds (distance) C4'-P energy: -40.809 bonds (distance) P-C4' energy: -46.571 flat angles C4'-P-C4' energy: -40.353 flat angles P-C4'-P energy: -39.343 tors. eta vs tors. theta energy: -53.178 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: 6 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -767.288259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.288259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.488259 (E_RNA) where: Base-Base interactions energy: -474.383 where: short stacking energy: -197.488 Base-Backbone interact. energy: 1.485 local terms energy: -202.590355 where: bonds (distance) C4'-P energy: -42.432 bonds (distance) P-C4' energy: -46.249 flat angles C4'-P-C4' energy: -43.532 flat angles P-C4'-P energy: -31.367 tors. eta vs tors. theta energy: -39.010 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: 5 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -700.859393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.859393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.059393 (E_RNA) where: Base-Base interactions energy: -386.237 where: short stacking energy: -172.394 Base-Backbone interact. energy: -0.445 local terms energy: -195.376978 where: bonds (distance) C4'-P energy: -51.029 bonds (distance) P-C4' energy: -34.525 flat angles C4'-P-C4' energy: -47.875 flat angles P-C4'-P energy: -21.567 tors. eta vs tors. theta energy: -40.381 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: 9, replica: 4 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -751.084499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.084499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.684499 (E_RNA) where: Base-Base interactions energy: -442.560 where: short stacking energy: -182.394 Base-Backbone interact. energy: 0.534 local terms energy: -186.658575 where: bonds (distance) C4'-P energy: -33.501 bonds (distance) P-C4' energy: -36.720 flat angles C4'-P-C4' energy: -46.508 flat angles P-C4'-P energy: -31.222 tors. eta vs tors. theta energy: -38.707 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: 10, replica: 1 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -460.558910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.558910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.158910 (E_RNA) where: Base-Base interactions energy: -234.435 where: short stacking energy: -85.886 Base-Backbone interact. energy: 3.141 local terms energy: -151.864879 where: bonds (distance) C4'-P energy: -35.860 bonds (distance) P-C4' energy: -46.629 flat angles C4'-P-C4' energy: -39.569 flat angles P-C4'-P energy: -23.735 tors. eta vs tors. theta energy: -6.071 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: 8 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -1038.306155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.306155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.506155 (E_RNA) where: Base-Base interactions energy: -644.960 where: short stacking energy: -261.219 Base-Backbone interact. energy: 0.701 local terms energy: -275.246578 where: bonds (distance) C4'-P energy: -54.403 bonds (distance) P-C4' energy: -49.536 flat angles C4'-P-C4' energy: -62.305 flat angles P-C4'-P energy: -38.717 tors. eta vs tors. theta energy: -70.286 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: 2, replica: 10 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -994.250788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.250788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.850788 (E_RNA) where: Base-Base interactions energy: -602.307 where: short stacking energy: -253.516 Base-Backbone interact. energy: -0.767 local terms energy: -268.777244 where: bonds (distance) C4'-P energy: -48.250 bonds (distance) P-C4' energy: -55.759 flat angles C4'-P-C4' energy: -56.147 flat angles P-C4'-P energy: -39.304 tors. eta vs tors. theta energy: -69.317 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: 3, replica: 9 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -1006.960710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.960710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.560710 (E_RNA) where: Base-Base interactions energy: -611.908 where: short stacking energy: -228.740 Base-Backbone interact. energy: -0.944 local terms energy: -271.709348 where: bonds (distance) C4'-P energy: -55.354 bonds (distance) P-C4' energy: -49.901 flat angles C4'-P-C4' energy: -53.172 flat angles P-C4'-P energy: -44.980 tors. eta vs tors. theta energy: -68.303 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: 4, replica: 7 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -964.107545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.107545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.307545 (E_RNA) where: Base-Base interactions energy: -586.498 where: short stacking energy: -247.542 Base-Backbone interact. energy: -3.026 local terms energy: -255.783220 where: bonds (distance) C4'-P energy: -44.981 bonds (distance) P-C4' energy: -48.950 flat angles C4'-P-C4' energy: -52.587 flat angles P-C4'-P energy: -38.479 tors. eta vs tors. theta energy: -70.787 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: 5, replica: 3 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -933.357233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.357233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.957233 (E_RNA) where: Base-Base interactions energy: -557.263 where: short stacking energy: -243.717 Base-Backbone interact. energy: 1.091 local terms energy: -254.785209 where: bonds (distance) C4'-P energy: -43.840 bonds (distance) P-C4' energy: -55.565 flat angles C4'-P-C4' energy: -57.370 flat angles P-C4'-P energy: -34.960 tors. eta vs tors. theta energy: -63.050 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: 6, replica: 2 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -838.523911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.523911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.723911 (E_RNA) where: Base-Base interactions energy: -501.179 where: short stacking energy: -201.873 Base-Backbone interact. energy: -1.386 local terms energy: -217.158781 where: bonds (distance) C4'-P energy: -33.994 bonds (distance) P-C4' energy: -41.459 flat angles C4'-P-C4' energy: -56.494 flat angles P-C4'-P energy: -26.986 tors. eta vs tors. theta energy: -58.226 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: 6 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -783.595953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.595953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.395953 (E_RNA) where: Base-Base interactions energy: -465.951 where: short stacking energy: -186.628 Base-Backbone interact. energy: -1.093 local terms energy: -228.351553 where: bonds (distance) C4'-P energy: -38.362 bonds (distance) P-C4' energy: -63.184 flat angles C4'-P-C4' energy: -49.609 flat angles P-C4'-P energy: -24.989 tors. eta vs tors. theta energy: -52.207 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: 8, replica: 4 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -718.108513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.108513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.508513 (E_RNA) where: Base-Base interactions energy: -422.937 where: short stacking energy: -173.874 Base-Backbone interact. energy: 0.019 local terms energy: -174.590677 where: bonds (distance) C4'-P energy: -48.373 bonds (distance) P-C4' energy: -34.041 flat angles C4'-P-C4' energy: -42.127 flat angles P-C4'-P energy: -21.919 tors. eta vs tors. theta energy: -28.132 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: 9, replica: 5 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -664.594997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.594997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.594997 (E_RNA) where: Base-Base interactions energy: -359.016 where: short stacking energy: -155.933 Base-Backbone interact. energy: 0.311 local terms energy: -197.890634 where: bonds (distance) C4'-P energy: -39.464 bonds (distance) P-C4' energy: -50.871 flat angles C4'-P-C4' energy: -49.388 flat angles P-C4'-P energy: -28.874 tors. eta vs tors. theta energy: -29.292 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: 10, replica: 1 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -507.569064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.569064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.769064 (E_RNA) where: Base-Base interactions energy: -263.252 where: short stacking energy: -104.840 Base-Backbone interact. energy: 2.020 local terms energy: -163.537536 where: bonds (distance) C4'-P energy: -43.994 bonds (distance) P-C4' energy: -40.999 flat angles C4'-P-C4' energy: -49.765 flat angles P-C4'-P energy: -23.401 tors. eta vs tors. theta energy: -5.379 Dist. restrs. and SS energy: -82.800 (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: 8 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -1035.865763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.865763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.465763 (E_RNA) where: Base-Base interactions energy: -633.243 where: short stacking energy: -256.794 Base-Backbone interact. energy: -1.048 local terms energy: -279.173964 where: bonds (distance) C4'-P energy: -55.550 bonds (distance) P-C4' energy: -49.881 flat angles C4'-P-C4' energy: -59.723 flat angles P-C4'-P energy: -41.765 tors. eta vs tors. theta energy: -72.255 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: 2, replica: 10 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -988.389044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.389044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.589044 (E_RNA) where: Base-Base interactions energy: -614.125 where: short stacking energy: -248.215 Base-Backbone interact. energy: -1.959 local terms energy: -253.505233 where: bonds (distance) C4'-P energy: -46.565 bonds (distance) P-C4' energy: -46.487 flat angles C4'-P-C4' energy: -58.245 flat angles P-C4'-P energy: -34.183 tors. eta vs tors. theta energy: -68.024 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: 3, replica: 9 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -991.320378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.320378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.720378 (E_RNA) where: Base-Base interactions energy: -607.048 where: short stacking energy: -238.770 Base-Backbone interact. energy: -1.298 local terms energy: -262.374421 where: bonds (distance) C4'-P energy: -44.613 bonds (distance) P-C4' energy: -56.284 flat angles C4'-P-C4' energy: -54.904 flat angles P-C4'-P energy: -39.524 tors. eta vs tors. theta energy: -67.049 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: 4, replica: 7 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -988.273568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.273568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.873568 (E_RNA) where: Base-Base interactions energy: -607.915 where: short stacking energy: -247.121 Base-Backbone interact. energy: -1.452 local terms energy: -256.505867 where: bonds (distance) C4'-P energy: -38.903 bonds (distance) P-C4' energy: -60.049 flat angles C4'-P-C4' energy: -53.793 flat angles P-C4'-P energy: -35.043 tors. eta vs tors. theta energy: -68.718 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: 5, replica: 3 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -933.417938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.417938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.017938 (E_RNA) where: Base-Base interactions energy: -546.663 where: short stacking energy: -232.066 Base-Backbone interact. energy: -0.378 local terms energy: -263.977723 where: bonds (distance) C4'-P energy: -44.396 bonds (distance) P-C4' energy: -57.700 flat angles C4'-P-C4' energy: -48.684 flat angles P-C4'-P energy: -34.665 tors. eta vs tors. theta energy: -78.532 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: 6, replica: 2 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -842.168679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.168679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.368679 (E_RNA) where: Base-Base interactions energy: -490.976 where: short stacking energy: -191.614 Base-Backbone interact. energy: -2.126 local terms energy: -230.266721 where: bonds (distance) C4'-P energy: -45.079 bonds (distance) P-C4' energy: -52.637 flat angles C4'-P-C4' energy: -51.150 flat angles P-C4'-P energy: -23.948 tors. eta vs tors. theta energy: -57.452 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: 6 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -771.222579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.222579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.222579 (E_RNA) where: Base-Base interactions energy: -444.993 where: short stacking energy: -174.041 Base-Backbone interact. energy: -1.557 local terms energy: -234.673038 where: bonds (distance) C4'-P energy: -44.665 bonds (distance) P-C4' energy: -55.507 flat angles C4'-P-C4' energy: -48.677 flat angles P-C4'-P energy: -42.187 tors. eta vs tors. theta energy: -43.637 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: 8, replica: 4 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -745.811129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.811129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.411129 (E_RNA) where: Base-Base interactions energy: -423.565 where: short stacking energy: -167.415 Base-Backbone interact. energy: -0.942 local terms energy: -198.904442 where: bonds (distance) C4'-P energy: -52.772 bonds (distance) P-C4' energy: -49.694 flat angles C4'-P-C4' energy: -43.123 flat angles P-C4'-P energy: -15.574 tors. eta vs tors. theta energy: -37.742 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: 9, replica: 5 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -652.911510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.911510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.911510 (E_RNA) where: Base-Base interactions energy: -341.470 where: short stacking energy: -134.024 Base-Backbone interact. energy: 1.496 local terms energy: -195.937735 where: bonds (distance) C4'-P energy: -45.492 bonds (distance) P-C4' energy: -47.270 flat angles C4'-P-C4' energy: -48.256 flat angles P-C4'-P energy: -30.743 tors. eta vs tors. theta energy: -24.177 Dist. restrs. and SS energy: -117.000 (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: 146 Temperature: 1.350000 Total energy: -542.847464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.847464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.047464 (E_RNA) where: Base-Base interactions energy: -295.763 where: short stacking energy: -132.167 Base-Backbone interact. energy: -0.964 local terms energy: -163.320945 where: bonds (distance) C4'-P energy: -46.203 bonds (distance) P-C4' energy: -40.075 flat angles C4'-P-C4' energy: -44.185 flat angles P-C4'-P energy: -22.298 tors. eta vs tors. theta energy: -10.559 Dist. restrs. and SS energy: -82.800 (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: 8 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -1047.806022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.806022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.206022 (E_RNA) where: Base-Base interactions energy: -641.866 where: short stacking energy: -261.903 Base-Backbone interact. energy: -0.787 local terms energy: -284.552709 where: bonds (distance) C4'-P energy: -53.007 bonds (distance) P-C4' energy: -54.821 flat angles C4'-P-C4' energy: -57.612 flat angles P-C4'-P energy: -47.025 tors. eta vs tors. theta energy: -72.088 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: 2, replica: 9 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -1015.003973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.003973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.403973 (E_RNA) where: Base-Base interactions energy: -619.217 where: short stacking energy: -235.430 Base-Backbone interact. energy: -0.524 local terms energy: -274.662521 where: bonds (distance) C4'-P energy: -50.870 bonds (distance) P-C4' energy: -59.317 flat angles C4'-P-C4' energy: -56.271 flat angles P-C4'-P energy: -45.010 tors. eta vs tors. theta energy: -63.195 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: 3, replica: 10 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -995.600312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.600312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.200312 (E_RNA) where: Base-Base interactions energy: -601.821 where: short stacking energy: -251.068 Base-Backbone interact. energy: -1.530 local terms energy: -269.848843 where: bonds (distance) C4'-P energy: -54.565 bonds (distance) P-C4' energy: -54.915 flat angles C4'-P-C4' energy: -50.396 flat angles P-C4'-P energy: -43.997 tors. eta vs tors. theta energy: -65.976 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: 4, replica: 7 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -996.849894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.849894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.449894 (E_RNA) where: Base-Base interactions energy: -609.466 where: short stacking energy: -243.663 Base-Backbone interact. energy: -4.107 local terms energy: -260.876790 where: bonds (distance) C4'-P energy: -41.525 bonds (distance) P-C4' energy: -52.771 flat angles C4'-P-C4' energy: -59.538 flat angles P-C4'-P energy: -33.985 tors. eta vs tors. theta energy: -73.057 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: 5, replica: 3 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -922.296319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.296319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.896319 (E_RNA) where: Base-Base interactions energy: -556.673 where: short stacking energy: -216.946 Base-Backbone interact. energy: 1.748 local terms energy: -244.971793 where: bonds (distance) C4'-P energy: -50.758 bonds (distance) P-C4' energy: -46.882 flat angles C4'-P-C4' energy: -45.088 flat angles P-C4'-P energy: -40.689 tors. eta vs tors. theta energy: -61.555 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: 6, replica: 6 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -798.244017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.244017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.444017 (E_RNA) where: Base-Base interactions energy: -486.920 where: short stacking energy: -180.368 Base-Backbone interact. energy: -0.884 local terms energy: -218.639582 where: bonds (distance) C4'-P energy: -46.220 bonds (distance) P-C4' energy: -45.643 flat angles C4'-P-C4' energy: -54.035 flat angles P-C4'-P energy: -29.802 tors. eta vs tors. theta energy: -42.940 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: 7, replica: 2 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -842.710127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.710127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.710127 (E_RNA) where: Base-Base interactions energy: -513.458 where: short stacking energy: -192.907 Base-Backbone interact. energy: -1.217 local terms energy: -211.034517 where: bonds (distance) C4'-P energy: -48.958 bonds (distance) P-C4' energy: -47.702 flat angles C4'-P-C4' energy: -47.410 flat angles P-C4'-P energy: -22.733 tors. eta vs tors. theta energy: -44.232 Dist. restrs. and SS energy: -117.000 (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: 147 Temperature: 1.250000 Total energy: -704.289808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.289808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.689808 (E_RNA) where: Base-Base interactions energy: -392.879 where: short stacking energy: -154.531 Base-Backbone interact. energy: -2.615 local terms energy: -188.196250 where: bonds (distance) C4'-P energy: -39.280 bonds (distance) P-C4' energy: -43.204 flat angles C4'-P-C4' energy: -40.361 flat angles P-C4'-P energy: -34.822 tors. eta vs tors. theta energy: -30.530 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: 9, replica: 4 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -760.400916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.400916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.800916 (E_RNA) where: Base-Base interactions energy: -431.253 where: short stacking energy: -178.817 Base-Backbone interact. energy: -0.993 local terms energy: -207.555239 where: bonds (distance) C4'-P energy: -40.218 bonds (distance) P-C4' energy: -46.668 flat angles C4'-P-C4' energy: -42.497 flat angles P-C4'-P energy: -37.370 tors. eta vs tors. theta energy: -40.804 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: 10, replica: 1 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -533.936368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.936368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.336368 (E_RNA) where: Base-Base interactions energy: -281.851 where: short stacking energy: -105.825 Base-Backbone interact. energy: -1.760 local terms energy: -165.726228 where: bonds (distance) C4'-P energy: -44.200 bonds (distance) P-C4' energy: -50.436 flat angles C4'-P-C4' energy: -35.952 flat angles P-C4'-P energy: -29.441 tors. eta vs tors. theta energy: -5.697 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: 1, replica: 8 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -1037.441703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.441703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.841703 (E_RNA) where: Base-Base interactions energy: -638.233 where: short stacking energy: -260.724 Base-Backbone interact. energy: 0.349 local terms energy: -278.958351 where: bonds (distance) C4'-P energy: -53.295 bonds (distance) P-C4' energy: -48.143 flat angles C4'-P-C4' energy: -60.018 flat angles P-C4'-P energy: -40.159 tors. eta vs tors. theta energy: -77.343 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: 2, replica: 9 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -1004.476302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.476302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.076302 (E_RNA) where: Base-Base interactions energy: -610.181 where: short stacking energy: -241.656 Base-Backbone interact. energy: 0.073 local terms energy: -271.969219 where: bonds (distance) C4'-P energy: -48.643 bonds (distance) P-C4' energy: -54.996 flat angles C4'-P-C4' energy: -59.957 flat angles P-C4'-P energy: -40.039 tors. eta vs tors. theta energy: -68.333 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: 3, replica: 7 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -1000.130741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.130741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.530742 (E_RNA) where: Base-Base interactions energy: -606.735 where: short stacking energy: -265.134 Base-Backbone interact. energy: -2.294 local terms energy: -270.501899 where: bonds (distance) C4'-P energy: -46.852 bonds (distance) P-C4' energy: -44.856 flat angles C4'-P-C4' energy: -55.968 flat angles P-C4'-P energy: -46.028 tors. eta vs tors. theta energy: -76.798 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: 4, replica: 10 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -982.801674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.801674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.401674 (E_RNA) where: Base-Base interactions energy: -587.438 where: short stacking energy: -231.551 Base-Backbone interact. energy: -0.724 local terms energy: -272.240045 where: bonds (distance) C4'-P energy: -53.339 bonds (distance) P-C4' energy: -52.277 flat angles C4'-P-C4' energy: -58.316 flat angles P-C4'-P energy: -38.478 tors. eta vs tors. theta energy: -69.830 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: 5, replica: 3 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -934.134901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.134901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.734901 (E_RNA) where: Base-Base interactions energy: -546.203 where: short stacking energy: -225.108 Base-Backbone interact. energy: -0.699 local terms energy: -264.832071 where: bonds (distance) C4'-P energy: -52.890 bonds (distance) P-C4' energy: -54.464 flat angles C4'-P-C4' energy: -54.077 flat angles P-C4'-P energy: -43.435 tors. eta vs tors. theta energy: -59.967 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: 6, replica: 6 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -820.026860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.026860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.026860 (E_RNA) where: Base-Base interactions energy: -509.024 where: short stacking energy: -204.328 Base-Backbone interact. energy: 1.125 local terms energy: -222.127703 where: bonds (distance) C4'-P energy: -50.927 bonds (distance) P-C4' energy: -43.154 flat angles C4'-P-C4' energy: -47.417 flat angles P-C4'-P energy: -31.348 tors. eta vs tors. theta energy: -49.282 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: 7, replica: 2 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -836.156866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.156866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.956866 (E_RNA) where: Base-Base interactions energy: -508.295 where: short stacking energy: -187.081 Base-Backbone interact. energy: -0.740 local terms energy: -211.921337 where: bonds (distance) C4'-P energy: -38.936 bonds (distance) P-C4' energy: -44.316 flat angles C4'-P-C4' energy: -59.371 flat angles P-C4'-P energy: -25.876 tors. eta vs tors. theta energy: -43.423 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: 8, replica: 5 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -722.903961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.903961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.103961 (E_RNA) where: Base-Base interactions energy: -417.078 where: short stacking energy: -171.212 Base-Backbone interact. energy: -3.768 local terms energy: -183.258208 where: bonds (distance) C4'-P energy: -40.095 bonds (distance) P-C4' energy: -50.651 flat angles C4'-P-C4' energy: -40.722 flat angles P-C4'-P energy: -19.055 tors. eta vs tors. theta energy: -32.735 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: 9, replica: 4 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -774.673179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.673179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.473179 (E_RNA) where: Base-Base interactions energy: -444.882 where: short stacking energy: -193.528 Base-Backbone interact. energy: 1.760 local terms energy: -216.350915 where: bonds (distance) C4'-P energy: -40.372 bonds (distance) P-C4' energy: -44.751 flat angles C4'-P-C4' energy: -47.674 flat angles P-C4'-P energy: -31.997 tors. eta vs tors. theta energy: -51.557 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: 10, replica: 1 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -547.674142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.674142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.074142 (E_RNA) where: Base-Base interactions energy: -283.191 where: short stacking energy: -118.520 Base-Backbone interact. energy: -2.508 local terms energy: -168.374566 where: bonds (distance) C4'-P energy: -31.900 bonds (distance) P-C4' energy: -55.124 flat angles C4'-P-C4' energy: -39.602 flat angles P-C4'-P energy: -25.562 tors. eta vs tors. theta energy: -16.186 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: 1, replica: 8 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -1049.019576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.019576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.619576 (E_RNA) where: Base-Base interactions energy: -639.604 where: short stacking energy: -268.057 Base-Backbone interact. energy: -2.071 local terms energy: -284.944073 where: bonds (distance) C4'-P energy: -47.622 bonds (distance) P-C4' energy: -64.796 flat angles C4'-P-C4' energy: -57.111 flat angles P-C4'-P energy: -40.665 tors. eta vs tors. theta energy: -74.751 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: 2, replica: 9 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -1017.449931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.449931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.649931 (E_RNA) where: Base-Base interactions energy: -615.980 where: short stacking energy: -251.286 Base-Backbone interact. energy: -0.876 local terms energy: -281.793673 where: bonds (distance) C4'-P energy: -51.992 bonds (distance) P-C4' energy: -56.621 flat angles C4'-P-C4' energy: -59.850 flat angles P-C4'-P energy: -44.907 tors. eta vs tors. theta energy: -68.424 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: 3, replica: 7 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -1003.060167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.060167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.460167 (E_RNA) where: Base-Base interactions energy: -607.180 where: short stacking energy: -262.935 Base-Backbone interact. energy: -1.995 local terms energy: -273.285601 where: bonds (distance) C4'-P energy: -45.674 bonds (distance) P-C4' energy: -51.947 flat angles C4'-P-C4' energy: -65.623 flat angles P-C4'-P energy: -34.301 tors. eta vs tors. theta energy: -75.741 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: 4, replica: 10 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -958.262866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.262866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.862866 (E_RNA) where: Base-Base interactions energy: -584.853 where: short stacking energy: -231.561 Base-Backbone interact. energy: -1.600 local terms energy: -249.409767 where: bonds (distance) C4'-P energy: -50.055 bonds (distance) P-C4' energy: -46.355 flat angles C4'-P-C4' energy: -54.586 flat angles P-C4'-P energy: -32.345 tors. eta vs tors. theta energy: -66.068 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: 5, replica: 3 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -963.741984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.741984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.341984 (E_RNA) where: Base-Base interactions energy: -582.192 where: short stacking energy: -237.015 Base-Backbone interact. energy: -0.657 local terms energy: -258.493150 where: bonds (distance) C4'-P energy: -52.721 bonds (distance) P-C4' energy: -52.105 flat angles C4'-P-C4' energy: -52.826 flat angles P-C4'-P energy: -40.147 tors. eta vs tors. theta energy: -60.694 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: 6, replica: 2 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -847.837336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.837336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.237336 (E_RNA) where: Base-Base interactions energy: -493.768 where: short stacking energy: -196.483 Base-Backbone interact. energy: 0.106 local terms energy: -233.574797 where: bonds (distance) C4'-P energy: -48.081 bonds (distance) P-C4' energy: -45.994 flat angles C4'-P-C4' energy: -58.870 flat angles P-C4'-P energy: -32.082 tors. eta vs tors. theta energy: -48.547 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: 7, replica: 6 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -826.793236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.793236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.793236 (E_RNA) where: Base-Base interactions energy: -508.955 where: short stacking energy: -200.652 Base-Backbone interact. energy: -0.190 local terms energy: -227.648095 where: bonds (distance) C4'-P energy: -55.459 bonds (distance) P-C4' energy: -38.706 flat angles C4'-P-C4' energy: -39.049 flat angles P-C4'-P energy: -38.352 tors. eta vs tors. theta energy: -56.082 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: 8, replica: 5 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -719.171267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.171267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.571267 (E_RNA) where: Base-Base interactions energy: -376.868 where: short stacking energy: -162.559 Base-Backbone interact. energy: -0.222 local terms energy: -221.481533 where: bonds (distance) C4'-P energy: -55.371 bonds (distance) P-C4' energy: -47.567 flat angles C4'-P-C4' energy: -52.237 flat angles P-C4'-P energy: -28.728 tors. eta vs tors. theta energy: -37.579 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: 9, replica: 4 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -726.493766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.493766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.693766 (E_RNA) where: Base-Base interactions energy: -398.909 where: short stacking energy: -179.443 Base-Backbone interact. energy: 0.870 local terms energy: -209.654708 where: bonds (distance) C4'-P energy: -53.807 bonds (distance) P-C4' energy: -40.402 flat angles C4'-P-C4' energy: -38.459 flat angles P-C4'-P energy: -27.531 tors. eta vs tors. theta energy: -49.456 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: 10, replica: 1 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -548.616629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.616629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.016629 (E_RNA) where: Base-Base interactions energy: -265.443 where: short stacking energy: -113.683 Base-Backbone interact. energy: 4.403 local terms energy: -193.976945 where: bonds (distance) C4'-P energy: -42.492 bonds (distance) P-C4' energy: -49.459 flat angles C4'-P-C4' energy: -48.981 flat angles P-C4'-P energy: -37.189 tors. eta vs tors. theta energy: -15.856 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: 1, replica: 8 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -1044.149553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.149553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.549553 (E_RNA) where: Base-Base interactions energy: -627.211 where: short stacking energy: -271.841 Base-Backbone interact. energy: -2.548 local terms energy: -293.790660 where: bonds (distance) C4'-P energy: -56.463 bonds (distance) P-C4' energy: -56.160 flat angles C4'-P-C4' energy: -64.337 flat angles P-C4'-P energy: -39.863 tors. eta vs tors. theta energy: -76.968 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: 2, replica: 9 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -1012.311533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.311533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.911533 (E_RNA) where: Base-Base interactions energy: -609.246 where: short stacking energy: -250.135 Base-Backbone interact. energy: -0.977 local terms energy: -279.688372 where: bonds (distance) C4'-P energy: -52.581 bonds (distance) P-C4' energy: -60.708 flat angles C4'-P-C4' energy: -54.047 flat angles P-C4'-P energy: -40.608 tors. eta vs tors. theta energy: -71.744 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: 3, replica: 7 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -1010.472218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.472218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.672218 (E_RNA) where: Base-Base interactions energy: -607.931 where: short stacking energy: -240.595 Base-Backbone interact. energy: 0.111 local terms energy: -283.852278 where: bonds (distance) C4'-P energy: -54.483 bonds (distance) P-C4' energy: -57.310 flat angles C4'-P-C4' energy: -61.074 flat angles P-C4'-P energy: -36.217 tors. eta vs tors. theta energy: -74.769 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: 4, replica: 10 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -947.216177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.216177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.616177 (E_RNA) where: Base-Base interactions energy: -582.544 where: short stacking energy: -227.602 Base-Backbone interact. energy: -0.302 local terms energy: -243.769757 where: bonds (distance) C4'-P energy: -49.432 bonds (distance) P-C4' energy: -47.427 flat angles C4'-P-C4' energy: -52.649 flat angles P-C4'-P energy: -32.991 tors. eta vs tors. theta energy: -61.269 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: 5, replica: 3 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -949.576470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.576470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.176470 (E_RNA) where: Base-Base interactions energy: -573.555 where: short stacking energy: -222.929 Base-Backbone interact. energy: -1.443 local terms energy: -252.178636 where: bonds (distance) C4'-P energy: -45.340 bonds (distance) P-C4' energy: -48.340 flat angles C4'-P-C4' energy: -50.519 flat angles P-C4'-P energy: -39.451 tors. eta vs tors. theta energy: -68.528 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: 6, replica: 2 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -841.197031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.197031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.397031 (E_RNA) where: Base-Base interactions energy: -503.700 where: short stacking energy: -197.765 Base-Backbone interact. energy: -0.773 local terms energy: -217.923655 where: bonds (distance) C4'-P energy: -47.316 bonds (distance) P-C4' energy: -45.341 flat angles C4'-P-C4' energy: -51.584 flat angles P-C4'-P energy: -28.739 tors. eta vs tors. theta energy: -44.944 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: 6 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -791.622008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.622008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.022008 (E_RNA) where: Base-Base interactions energy: -482.994 where: short stacking energy: -192.679 Base-Backbone interact. energy: -1.299 local terms energy: -213.729356 where: bonds (distance) C4'-P energy: -41.156 bonds (distance) P-C4' energy: -44.156 flat angles C4'-P-C4' energy: -42.914 flat angles P-C4'-P energy: -32.000 tors. eta vs tors. theta energy: -53.503 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: 8, replica: 5 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -749.423079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.423079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.823079 (E_RNA) where: Base-Base interactions energy: -429.310 where: short stacking energy: -181.911 Base-Backbone interact. energy: 0.223 local terms energy: -199.735909 where: bonds (distance) C4'-P energy: -46.474 bonds (distance) P-C4' energy: -48.828 flat angles C4'-P-C4' energy: -38.600 flat angles P-C4'-P energy: -22.095 tors. eta vs tors. theta energy: -43.738 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: 9, replica: 1 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -554.079600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.079600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.479600 (E_RNA) where: Base-Base interactions energy: -290.508 where: short stacking energy: -133.508 Base-Backbone interact. energy: -0.993 local terms energy: -177.978536 where: bonds (distance) C4'-P energy: -29.436 bonds (distance) P-C4' energy: -55.522 flat angles C4'-P-C4' energy: -43.021 flat angles P-C4'-P energy: -26.495 tors. eta vs tors. theta energy: -23.504 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: 4 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -688.094291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.094291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.494291 (E_RNA) where: Base-Base interactions energy: -376.085 where: short stacking energy: -157.306 Base-Backbone interact. energy: -0.460 local terms energy: -199.949483 where: bonds (distance) C4'-P energy: -45.758 bonds (distance) P-C4' energy: -33.792 flat angles C4'-P-C4' energy: -57.014 flat angles P-C4'-P energy: -39.378 tors. eta vs tors. theta energy: -24.008 Dist. restrs. and SS energy: -111.600 (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: 8 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -1059.668618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.668618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.868618 (E_RNA) where: Base-Base interactions energy: -634.705 where: short stacking energy: -264.723 Base-Backbone interact. energy: -0.961 local terms energy: -305.201818 where: bonds (distance) C4'-P energy: -52.433 bonds (distance) P-C4' energy: -63.066 flat angles C4'-P-C4' energy: -62.911 flat angles P-C4'-P energy: -46.808 tors. eta vs tors. theta energy: -79.984 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: 2, replica: 7 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -1029.894903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.894903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.294903 (E_RNA) where: Base-Base interactions energy: -642.432 where: short stacking energy: -270.268 Base-Backbone interact. energy: -0.975 local terms energy: -265.887877 where: bonds (distance) C4'-P energy: -60.058 bonds (distance) P-C4' energy: -45.777 flat angles C4'-P-C4' energy: -56.883 flat angles P-C4'-P energy: -26.046 tors. eta vs tors. theta energy: -77.124 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: 3, replica: 9 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -973.546701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.546701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.146701 (E_RNA) where: Base-Base interactions energy: -579.783 where: short stacking energy: -231.100 Base-Backbone interact. energy: -2.033 local terms energy: -269.330381 where: bonds (distance) C4'-P energy: -51.593 bonds (distance) P-C4' energy: -57.716 flat angles C4'-P-C4' energy: -50.376 flat angles P-C4'-P energy: -39.935 tors. eta vs tors. theta energy: -69.710 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: 4, replica: 3 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -961.864122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.864122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.864122 (E_RNA) where: Base-Base interactions energy: -570.212 where: short stacking energy: -240.748 Base-Backbone interact. energy: -2.088 local terms energy: -272.564187 where: bonds (distance) C4'-P energy: -50.259 bonds (distance) P-C4' energy: -57.925 flat angles C4'-P-C4' energy: -52.929 flat angles P-C4'-P energy: -38.643 tors. eta vs tors. theta energy: -72.810 Dist. restrs. and SS energy: -117.000 (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: 151 Temperature: 1.100000 Total energy: -928.404309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.404309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.604309 (E_RNA) where: Base-Base interactions energy: -559.639 where: short stacking energy: -229.374 Base-Backbone interact. energy: 3.062 local terms energy: -253.027629 where: bonds (distance) C4'-P energy: -52.293 bonds (distance) P-C4' energy: -53.027 flat angles C4'-P-C4' energy: -54.128 flat angles P-C4'-P energy: -29.636 tors. eta vs tors. theta energy: -63.943 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: 6, replica: 6 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -821.537238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.537238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.937238 (E_RNA) where: Base-Base interactions energy: -500.735 where: short stacking energy: -216.378 Base-Backbone interact. energy: 1.733 local terms energy: -228.935996 where: bonds (distance) C4'-P energy: -47.040 bonds (distance) P-C4' energy: -45.356 flat angles C4'-P-C4' energy: -52.885 flat angles P-C4'-P energy: -32.469 tors. eta vs tors. theta energy: -51.185 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: 7, replica: 2 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -826.270890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.270890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.870890 (E_RNA) where: Base-Base interactions energy: -488.550 where: short stacking energy: -198.099 Base-Backbone interact. energy: -0.356 local terms energy: -214.965283 where: bonds (distance) C4'-P energy: -36.057 bonds (distance) P-C4' energy: -41.443 flat angles C4'-P-C4' energy: -54.742 flat angles P-C4'-P energy: -36.251 tors. eta vs tors. theta energy: -46.473 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: 8, replica: 5 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -747.418773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.418773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.818773 (E_RNA) where: Base-Base interactions energy: -407.925 where: short stacking energy: -186.549 Base-Backbone interact. energy: 1.346 local terms energy: -220.239323 where: bonds (distance) C4'-P energy: -47.405 bonds (distance) P-C4' energy: -41.296 flat angles C4'-P-C4' energy: -54.657 flat angles P-C4'-P energy: -31.724 tors. eta vs tors. theta energy: -45.158 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: 9, replica: 1 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -575.532475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.532475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.132475 (E_RNA) where: Base-Base interactions energy: -295.058 where: short stacking energy: -140.646 Base-Backbone interact. energy: 1.561 local terms energy: -195.636043 where: bonds (distance) C4'-P energy: -53.195 bonds (distance) P-C4' energy: -43.886 flat angles C4'-P-C4' energy: -39.777 flat angles P-C4'-P energy: -32.088 tors. eta vs tors. theta energy: -26.691 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: 10, replica: 4 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -670.253818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.253818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.453818 (E_RNA) where: Base-Base interactions energy: -365.207 where: short stacking energy: -149.808 Base-Backbone interact. energy: 2.024 local terms energy: -188.269986 where: bonds (distance) C4'-P energy: -51.849 bonds (distance) P-C4' energy: -37.334 flat angles C4'-P-C4' energy: -44.703 flat angles P-C4'-P energy: -28.827 tors. eta vs tors. theta energy: -25.557 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: 1, replica: 8 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -1036.647205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.647205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.247205 (E_RNA) where: Base-Base interactions energy: -631.448 where: short stacking energy: -263.018 Base-Backbone interact. energy: -0.512 local terms energy: -282.287523 where: bonds (distance) C4'-P energy: -55.477 bonds (distance) P-C4' energy: -53.247 flat angles C4'-P-C4' energy: -62.595 flat angles P-C4'-P energy: -33.427 tors. eta vs tors. theta energy: -77.542 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: 2, replica: 7 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -1036.917542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.917542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.517542 (E_RNA) where: Base-Base interactions energy: -629.387 where: short stacking energy: -253.457 Base-Backbone interact. energy: -1.525 local terms energy: -283.605324 where: bonds (distance) C4'-P energy: -55.426 bonds (distance) P-C4' energy: -55.295 flat angles C4'-P-C4' energy: -66.335 flat angles P-C4'-P energy: -39.319 tors. eta vs tors. theta energy: -67.230 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: 3, replica: 3 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -987.343099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.343099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.943099 (E_RNA) where: Base-Base interactions energy: -605.725 where: short stacking energy: -231.662 Base-Backbone interact. energy: -0.551 local terms energy: -258.667551 where: bonds (distance) C4'-P energy: -40.499 bonds (distance) P-C4' energy: -50.895 flat angles C4'-P-C4' energy: -56.202 flat angles P-C4'-P energy: -43.185 tors. eta vs tors. theta energy: -67.886 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: 4, replica: 9 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -955.300451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.300451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.900451 (E_RNA) where: Base-Base interactions energy: -584.881 where: short stacking energy: -230.101 Base-Backbone interact. energy: 1.256 local terms energy: -249.274918 where: bonds (distance) C4'-P energy: -48.485 bonds (distance) P-C4' energy: -49.564 flat angles C4'-P-C4' energy: -52.505 flat angles P-C4'-P energy: -38.381 tors. eta vs tors. theta energy: -60.339 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: 5, replica: 10 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -942.802027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.802027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.002027 (E_RNA) where: Base-Base interactions energy: -580.520 where: short stacking energy: -231.728 Base-Backbone interact. energy: -1.683 local terms energy: -241.798273 where: bonds (distance) C4'-P energy: -39.470 bonds (distance) P-C4' energy: -51.932 flat angles C4'-P-C4' energy: -47.773 flat angles P-C4'-P energy: -35.047 tors. eta vs tors. theta energy: -67.575 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: 6, replica: 6 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -859.032686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.032686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.232686 (E_RNA) where: Base-Base interactions energy: -522.063 where: short stacking energy: -222.008 Base-Backbone interact. energy: -0.943 local terms energy: -244.225927 where: bonds (distance) C4'-P energy: -46.355 bonds (distance) P-C4' energy: -50.899 flat angles C4'-P-C4' energy: -47.138 flat angles P-C4'-P energy: -39.258 tors. eta vs tors. theta energy: -60.577 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: 7, replica: 2 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -828.120462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.120462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.320462 (E_RNA) where: Base-Base interactions energy: -486.643 where: short stacking energy: -189.918 Base-Backbone interact. energy: -1.814 local terms energy: -220.864020 where: bonds (distance) C4'-P energy: -44.641 bonds (distance) P-C4' energy: -56.080 flat angles C4'-P-C4' energy: -44.092 flat angles P-C4'-P energy: -28.450 tors. eta vs tors. theta energy: -47.601 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: 5 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -739.724324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.724324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.724324 (E_RNA) where: Base-Base interactions energy: -410.583 where: short stacking energy: -202.128 Base-Backbone interact. energy: 1.135 local terms energy: -222.275926 where: bonds (distance) C4'-P energy: -44.372 bonds (distance) P-C4' energy: -48.602 flat angles C4'-P-C4' energy: -53.331 flat angles P-C4'-P energy: -32.066 tors. eta vs tors. theta energy: -43.904 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: 9, replica: 4 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -711.920526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.920526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.520526 (E_RNA) where: Base-Base interactions energy: -371.299 where: short stacking energy: -159.775 Base-Backbone interact. energy: -1.739 local terms energy: -216.482790 where: bonds (distance) C4'-P energy: -51.542 bonds (distance) P-C4' energy: -51.784 flat angles C4'-P-C4' energy: -53.415 flat angles P-C4'-P energy: -32.606 tors. eta vs tors. theta energy: -27.136 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: 10, replica: 1 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -535.491107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.491107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.691107 (E_RNA) where: Base-Base interactions energy: -271.775 where: short stacking energy: -129.738 Base-Backbone interact. energy: -2.685 local terms energy: -178.231252 where: bonds (distance) C4'-P energy: -32.996 bonds (distance) P-C4' energy: -46.264 flat angles C4'-P-C4' energy: -37.779 flat angles P-C4'-P energy: -31.813 tors. eta vs tors. theta energy: -29.379 Dist. restrs. and SS energy: -82.800 (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: 8 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -1032.164949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.164949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.764949 (E_RNA) where: Base-Base interactions energy: -627.053 where: short stacking energy: -262.809 Base-Backbone interact. energy: 2.152 local terms energy: -284.864058 where: bonds (distance) C4'-P energy: -57.184 bonds (distance) P-C4' energy: -52.438 flat angles C4'-P-C4' energy: -51.987 flat angles P-C4'-P energy: -46.048 tors. eta vs tors. theta energy: -77.207 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: 2, replica: 7 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -1034.702449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.702449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.302449 (E_RNA) where: Base-Base interactions energy: -628.938 where: short stacking energy: -270.954 Base-Backbone interact. energy: -1.242 local terms energy: -282.122730 where: bonds (distance) C4'-P energy: -50.054 bonds (distance) P-C4' energy: -61.580 flat angles C4'-P-C4' energy: -55.643 flat angles P-C4'-P energy: -36.595 tors. eta vs tors. theta energy: -78.250 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: 3, replica: 3 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -1000.443094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.443094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.043094 (E_RNA) where: Base-Base interactions energy: -595.868 where: short stacking energy: -252.918 Base-Backbone interact. energy: -0.511 local terms energy: -281.664120 where: bonds (distance) C4'-P energy: -57.508 bonds (distance) P-C4' energy: -63.203 flat angles C4'-P-C4' energy: -60.004 flat angles P-C4'-P energy: -32.086 tors. eta vs tors. theta energy: -68.864 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: 4, replica: 10 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -945.182780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.182780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.382780 (E_RNA) where: Base-Base interactions energy: -568.715 where: short stacking energy: -227.686 Base-Backbone interact. energy: 0.082 local terms energy: -257.749928 where: bonds (distance) C4'-P energy: -49.074 bonds (distance) P-C4' energy: -49.904 flat angles C4'-P-C4' energy: -59.187 flat angles P-C4'-P energy: -37.140 tors. eta vs tors. theta energy: -62.445 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: 5, replica: 9 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -917.217481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.217481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.817481 (E_RNA) where: Base-Base interactions energy: -554.073 where: short stacking energy: -222.718 Base-Backbone interact. energy: -1.407 local terms energy: -239.336924 where: bonds (distance) C4'-P energy: -47.353 bonds (distance) P-C4' energy: -52.067 flat angles C4'-P-C4' energy: -53.902 flat angles P-C4'-P energy: -24.545 tors. eta vs tors. theta energy: -61.470 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: 6, replica: 2 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -862.214398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.214398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.614398 (E_RNA) where: Base-Base interactions energy: -508.436 where: short stacking energy: -186.960 Base-Backbone interact. energy: -0.312 local terms energy: -232.865894 where: bonds (distance) C4'-P energy: -45.881 bonds (distance) P-C4' energy: -48.004 flat angles C4'-P-C4' energy: -61.881 flat angles P-C4'-P energy: -34.874 tors. eta vs tors. theta energy: -42.225 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: 7, replica: 6 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -800.456887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.456887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.656887 (E_RNA) where: Base-Base interactions energy: -486.777 where: short stacking energy: -193.608 Base-Backbone interact. energy: 1.299 local terms energy: -223.178581 where: bonds (distance) C4'-P energy: -46.237 bonds (distance) P-C4' energy: -48.742 flat angles C4'-P-C4' energy: -45.689 flat angles P-C4'-P energy: -37.088 tors. eta vs tors. theta energy: -45.423 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: 4 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -679.618899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.618899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.818899 (E_RNA) where: Base-Base interactions energy: -384.277 where: short stacking energy: -157.947 Base-Backbone interact. energy: 0.601 local terms energy: -177.143315 where: bonds (distance) C4'-P energy: -43.451 bonds (distance) P-C4' energy: -39.640 flat angles C4'-P-C4' energy: -37.361 flat angles P-C4'-P energy: -32.782 tors. eta vs tors. theta energy: -23.910 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: 9, replica: 5 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -696.260868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.260868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.060868 (E_RNA) where: Base-Base interactions energy: -383.995 where: short stacking energy: -175.309 Base-Backbone interact. energy: -0.344 local terms energy: -196.721687 where: bonds (distance) C4'-P energy: -53.402 bonds (distance) P-C4' energy: -30.933 flat angles C4'-P-C4' energy: -50.448 flat angles P-C4'-P energy: -28.877 tors. eta vs tors. theta energy: -33.061 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: 10, replica: 1 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -534.767788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.767788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.167788 (E_RNA) where: Base-Base interactions energy: -276.996 where: short stacking energy: -117.418 Base-Backbone interact. energy: -0.565 local terms energy: -172.607075 where: bonds (distance) C4'-P energy: -44.947 bonds (distance) P-C4' energy: -49.967 flat angles C4'-P-C4' energy: -34.230 flat angles P-C4'-P energy: -23.082 tors. eta vs tors. theta energy: -20.380 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: 1, replica: 7 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -1049.109815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.109815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.709815 (E_RNA) where: Base-Base interactions energy: -635.229 where: short stacking energy: -266.578 Base-Backbone interact. energy: -0.894 local terms energy: -290.586884 where: bonds (distance) C4'-P energy: -53.880 bonds (distance) P-C4' energy: -50.548 flat angles C4'-P-C4' energy: -60.142 flat angles P-C4'-P energy: -45.575 tors. eta vs tors. theta energy: -80.441 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: 2, replica: 8 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -1015.527026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.527026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.327026 (E_RNA) where: Base-Base interactions energy: -610.203 where: short stacking energy: -266.919 Base-Backbone interact. energy: 0.625 local terms energy: -290.749156 where: bonds (distance) C4'-P energy: -49.166 bonds (distance) P-C4' energy: -53.445 flat angles C4'-P-C4' energy: -63.674 flat angles P-C4'-P energy: -38.648 tors. eta vs tors. theta energy: -85.816 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: 3, replica: 3 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -986.884426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.884426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.484426 (E_RNA) where: Base-Base interactions energy: -598.030 where: short stacking energy: -246.719 Base-Backbone interact. energy: -1.024 local terms energy: -265.430938 where: bonds (distance) C4'-P energy: -34.693 bonds (distance) P-C4' energy: -55.146 flat angles C4'-P-C4' energy: -61.669 flat angles P-C4'-P energy: -46.665 tors. eta vs tors. theta energy: -67.257 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: 4, replica: 10 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -982.225219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.225219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.825219 (E_RNA) where: Base-Base interactions energy: -592.888 where: short stacking energy: -248.674 Base-Backbone interact. energy: 0.385 local terms energy: -267.321843 where: bonds (distance) C4'-P energy: -48.091 bonds (distance) P-C4' energy: -52.071 flat angles C4'-P-C4' energy: -58.694 flat angles P-C4'-P energy: -43.202 tors. eta vs tors. theta energy: -65.264 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: 5, replica: 9 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -932.907934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.907934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.507934 (E_RNA) where: Base-Base interactions energy: -569.337 where: short stacking energy: -221.237 Base-Backbone interact. energy: -0.939 local terms energy: -240.231688 where: bonds (distance) C4'-P energy: -48.227 bonds (distance) P-C4' energy: -45.372 flat angles C4'-P-C4' energy: -54.941 flat angles P-C4'-P energy: -25.593 tors. eta vs tors. theta energy: -66.098 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: 6, replica: 2 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -832.688417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.688417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.088417 (E_RNA) where: Base-Base interactions energy: -503.577 where: short stacking energy: -181.840 Base-Backbone interact. energy: 0.107 local terms energy: -208.618903 where: bonds (distance) C4'-P energy: -45.066 bonds (distance) P-C4' energy: -39.519 flat angles C4'-P-C4' energy: -46.127 flat angles P-C4'-P energy: -37.649 tors. eta vs tors. theta energy: -40.257 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: 7, replica: 6 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -760.939954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.939954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.339954 (E_RNA) where: Base-Base interactions energy: -442.204 where: short stacking energy: -181.764 Base-Backbone interact. energy: 0.769 local terms energy: -225.905018 where: bonds (distance) C4'-P energy: -52.086 bonds (distance) P-C4' energy: -54.309 flat angles C4'-P-C4' energy: -48.307 flat angles P-C4'-P energy: -31.785 tors. eta vs tors. theta energy: -39.417 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: 8, replica: 4 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -703.374546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.374546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.774546 (E_RNA) where: Base-Base interactions energy: -372.878 where: short stacking energy: -164.779 Base-Backbone interact. energy: -0.729 local terms energy: -209.167411 where: bonds (distance) C4'-P energy: -56.304 bonds (distance) P-C4' energy: -42.008 flat angles C4'-P-C4' energy: -46.402 flat angles P-C4'-P energy: -26.852 tors. eta vs tors. theta energy: -37.603 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: 9, replica: 5 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -686.773550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.773550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.173550 (E_RNA) where: Base-Base interactions energy: -389.752 where: short stacking energy: -149.325 Base-Backbone interact. energy: 0.832 local terms energy: -177.253211 where: bonds (distance) C4'-P energy: -37.279 bonds (distance) P-C4' energy: -42.988 flat angles C4'-P-C4' energy: -44.521 flat angles P-C4'-P energy: -31.668 tors. eta vs tors. theta energy: -20.797 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: 10, replica: 1 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -558.469304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.469304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.669304 (E_RNA) where: Base-Base interactions energy: -288.493 where: short stacking energy: -127.003 Base-Backbone interact. energy: 5.869 local terms energy: -184.045312 where: bonds (distance) C4'-P energy: -52.349 bonds (distance) P-C4' energy: -45.776 flat angles C4'-P-C4' energy: -53.953 flat angles P-C4'-P energy: -6.673 tors. eta vs tors. theta energy: -25.294 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: 1, replica: 7 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -1057.366533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.366533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.966533 (E_RNA) where: Base-Base interactions energy: -643.345 where: short stacking energy: -261.655 Base-Backbone interact. energy: -1.328 local terms energy: -290.293553 where: bonds (distance) C4'-P energy: -50.418 bonds (distance) P-C4' energy: -60.513 flat angles C4'-P-C4' energy: -60.591 flat angles P-C4'-P energy: -42.297 tors. eta vs tors. theta energy: -76.475 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: 2, replica: 8 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -1010.465720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.465720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.865720 (E_RNA) where: Base-Base interactions energy: -610.940 where: short stacking energy: -253.630 Base-Backbone interact. energy: 1.172 local terms energy: -280.098034 where: bonds (distance) C4'-P energy: -52.483 bonds (distance) P-C4' energy: -58.560 flat angles C4'-P-C4' energy: -56.224 flat angles P-C4'-P energy: -36.743 tors. eta vs tors. theta energy: -76.088 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: 3, replica: 3 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -989.709538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.709538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.309538 (E_RNA) where: Base-Base interactions energy: -601.116 where: short stacking energy: -232.615 Base-Backbone interact. energy: -0.970 local terms energy: -265.223565 where: bonds (distance) C4'-P energy: -54.898 bonds (distance) P-C4' energy: -52.429 flat angles C4'-P-C4' energy: -56.864 flat angles P-C4'-P energy: -33.337 tors. eta vs tors. theta energy: -67.695 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: 4, replica: 10 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -973.929078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.929078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.529078 (E_RNA) where: Base-Base interactions energy: -597.633 where: short stacking energy: -226.162 Base-Backbone interact. energy: -1.659 local terms energy: -252.237243 where: bonds (distance) C4'-P energy: -48.065 bonds (distance) P-C4' energy: -43.954 flat angles C4'-P-C4' energy: -56.736 flat angles P-C4'-P energy: -33.519 tors. eta vs tors. theta energy: -69.962 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: 5, replica: 9 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -935.444693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.444693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.044693 (E_RNA) where: Base-Base interactions energy: -571.190 where: short stacking energy: -235.036 Base-Backbone interact. energy: -1.065 local terms energy: -240.790081 where: bonds (distance) C4'-P energy: -42.924 bonds (distance) P-C4' energy: -43.993 flat angles C4'-P-C4' energy: -55.852 flat angles P-C4'-P energy: -29.878 tors. eta vs tors. theta energy: -68.143 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: 6, replica: 2 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -838.733608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.733608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.933608 (E_RNA) where: Base-Base interactions energy: -497.562 where: short stacking energy: -204.151 Base-Backbone interact. energy: 0.619 local terms energy: -222.991246 where: bonds (distance) C4'-P energy: -54.836 bonds (distance) P-C4' energy: -40.331 flat angles C4'-P-C4' energy: -44.711 flat angles P-C4'-P energy: -32.255 tors. eta vs tors. theta energy: -50.858 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: 6 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -782.110000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.110000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.510000 (E_RNA) where: Base-Base interactions energy: -467.469 where: short stacking energy: -181.435 Base-Backbone interact. energy: -1.309 local terms energy: -219.731700 where: bonds (distance) C4'-P energy: -49.282 bonds (distance) P-C4' energy: -54.252 flat angles C4'-P-C4' energy: -40.691 flat angles P-C4'-P energy: -35.955 tors. eta vs tors. theta energy: -39.552 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: 8, replica: 4 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -723.581802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.581802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.181802 (E_RNA) where: Base-Base interactions energy: -396.698 where: short stacking energy: -168.581 Base-Backbone interact. energy: -1.540 local terms energy: -202.943432 where: bonds (distance) C4'-P energy: -41.025 bonds (distance) P-C4' energy: -50.215 flat angles C4'-P-C4' energy: -50.746 flat angles P-C4'-P energy: -28.933 tors. eta vs tors. theta energy: -32.024 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: 9, replica: 5 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -690.879470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.879470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.079470 (E_RNA) where: Base-Base interactions energy: -384.208 where: short stacking energy: -150.391 Base-Backbone interact. energy: -1.415 local terms energy: -186.456013 where: bonds (distance) C4'-P energy: -45.951 bonds (distance) P-C4' energy: -48.455 flat angles C4'-P-C4' energy: -35.580 flat angles P-C4'-P energy: -32.061 tors. eta vs tors. theta energy: -24.409 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: 10, replica: 1 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -551.495862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.495862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.895862 (E_RNA) where: Base-Base interactions energy: -291.018 where: short stacking energy: -131.050 Base-Backbone interact. energy: 5.104 local terms energy: -171.981687 where: bonds (distance) C4'-P energy: -47.545 bonds (distance) P-C4' energy: -41.480 flat angles C4'-P-C4' energy: -45.822 flat angles P-C4'-P energy: -28.329 tors. eta vs tors. theta energy: -8.805 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: 1, replica: 7 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -1060.985553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.985553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.585553 (E_RNA) where: Base-Base interactions energy: -633.266 where: short stacking energy: -263.932 Base-Backbone interact. energy: -1.327 local terms energy: -303.993252 where: bonds (distance) C4'-P energy: -55.344 bonds (distance) P-C4' energy: -62.146 flat angles C4'-P-C4' energy: -60.028 flat angles P-C4'-P energy: -48.556 tors. eta vs tors. theta energy: -77.919 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: 2, replica: 8 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -1011.233453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.233453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.833453 (E_RNA) where: Base-Base interactions energy: -607.607 where: short stacking energy: -260.088 Base-Backbone interact. energy: -1.503 local terms energy: -279.723835 where: bonds (distance) C4'-P energy: -58.460 bonds (distance) P-C4' energy: -52.697 flat angles C4'-P-C4' energy: -58.430 flat angles P-C4'-P energy: -37.266 tors. eta vs tors. theta energy: -72.870 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: 3, replica: 3 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -998.617334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.617334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.017334 (E_RNA) where: Base-Base interactions energy: -596.718 where: short stacking energy: -243.382 Base-Backbone interact. energy: -1.128 local terms energy: -280.170869 where: bonds (distance) C4'-P energy: -50.029 bonds (distance) P-C4' energy: -53.017 flat angles C4'-P-C4' energy: -59.470 flat angles P-C4'-P energy: -45.369 tors. eta vs tors. theta energy: -72.286 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: 4, replica: 10 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -983.425873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.425873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.825873 (E_RNA) where: Base-Base interactions energy: -581.661 where: short stacking energy: -234.676 Base-Backbone interact. energy: -0.331 local terms energy: -280.834517 where: bonds (distance) C4'-P energy: -58.013 bonds (distance) P-C4' energy: -56.403 flat angles C4'-P-C4' energy: -63.192 flat angles P-C4'-P energy: -30.179 tors. eta vs tors. theta energy: -73.048 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: 5, replica: 2 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -857.326632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.326632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.726632 (E_RNA) where: Base-Base interactions energy: -516.974 where: short stacking energy: -212.134 Base-Backbone interact. energy: -1.877 local terms energy: -217.875230 where: bonds (distance) C4'-P energy: -38.686 bonds (distance) P-C4' energy: -52.776 flat angles C4'-P-C4' energy: -50.143 flat angles P-C4'-P energy: -19.427 tors. eta vs tors. theta energy: -56.843 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: 6, replica: 9 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -930.196469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.196469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.596469 (E_RNA) where: Base-Base interactions energy: -574.781 where: short stacking energy: -231.177 Base-Backbone interact. energy: -1.771 local terms energy: -233.044705 where: bonds (distance) C4'-P energy: -44.493 bonds (distance) P-C4' energy: -47.449 flat angles C4'-P-C4' energy: -46.335 flat angles P-C4'-P energy: -31.684 tors. eta vs tors. theta energy: -63.084 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: 7, replica: 4 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -767.668628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.668628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.268628 (E_RNA) where: Base-Base interactions energy: -427.487 where: short stacking energy: -187.715 Base-Backbone interact. energy: 3.333 local terms energy: -221.114142 where: bonds (distance) C4'-P energy: -43.823 bonds (distance) P-C4' energy: -47.112 flat angles C4'-P-C4' energy: -56.306 flat angles P-C4'-P energy: -31.366 tors. eta vs tors. theta energy: -42.506 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: 8, replica: 6 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -745.104293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.104293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.504293 (E_RNA) where: Base-Base interactions energy: -441.550 where: short stacking energy: -164.022 Base-Backbone interact. energy: -0.813 local terms energy: -209.141207 where: bonds (distance) C4'-P energy: -47.169 bonds (distance) P-C4' energy: -48.916 flat angles C4'-P-C4' energy: -43.963 flat angles P-C4'-P energy: -30.912 tors. eta vs tors. theta energy: -38.181 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: 9, replica: 5 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -687.558997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.558997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.158997 (E_RNA) where: Base-Base interactions energy: -395.923 where: short stacking energy: -157.770 Base-Backbone interact. energy: -0.645 local terms energy: -168.591853 where: bonds (distance) C4'-P energy: -31.924 bonds (distance) P-C4' energy: -47.013 flat angles C4'-P-C4' energy: -42.277 flat angles P-C4'-P energy: -12.518 tors. eta vs tors. theta energy: -34.860 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: 10, replica: 1 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -543.132148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.132148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.132148 (E_RNA) where: Base-Base interactions energy: -290.181 where: short stacking energy: -138.949 Base-Backbone interact. energy: 0.904 local terms energy: -163.854892 where: bonds (distance) C4'-P energy: -44.045 bonds (distance) P-C4' energy: -29.810 flat angles C4'-P-C4' energy: -42.471 flat angles P-C4'-P energy: -26.792 tors. eta vs tors. theta energy: -20.736 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: 1, replica: 7 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -1046.636439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.636439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.236439 (E_RNA) where: Base-Base interactions energy: -638.640 where: short stacking energy: -265.694 Base-Backbone interact. energy: -1.876 local terms energy: -283.720112 where: bonds (distance) C4'-P energy: -48.852 bonds (distance) P-C4' energy: -58.189 flat angles C4'-P-C4' energy: -60.639 flat angles P-C4'-P energy: -39.167 tors. eta vs tors. theta energy: -76.873 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: 2, replica: 3 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -1029.558577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.558577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.158577 (E_RNA) where: Base-Base interactions energy: -628.908 where: short stacking energy: -246.010 Base-Backbone interact. energy: -1.525 local terms energy: -276.725661 where: bonds (distance) C4'-P energy: -49.569 bonds (distance) P-C4' energy: -62.347 flat angles C4'-P-C4' energy: -57.504 flat angles P-C4'-P energy: -32.296 tors. eta vs tors. theta energy: -75.010 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: 3, replica: 8 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -999.991645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.991645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.591645 (E_RNA) where: Base-Base interactions energy: -618.275 where: short stacking energy: -259.926 Base-Backbone interact. energy: -0.618 local terms energy: -258.698567 where: bonds (distance) C4'-P energy: -55.594 bonds (distance) P-C4' energy: -45.393 flat angles C4'-P-C4' energy: -48.783 flat angles P-C4'-P energy: -34.311 tors. eta vs tors. theta energy: -74.618 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: 4, replica: 2 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -896.308134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.308134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.708134 (E_RNA) where: Base-Base interactions energy: -531.755 where: short stacking energy: -221.886 Base-Backbone interact. energy: -0.886 local terms energy: -243.066926 where: bonds (distance) C4'-P energy: -58.206 bonds (distance) P-C4' energy: -47.512 flat angles C4'-P-C4' energy: -56.060 flat angles P-C4'-P energy: -36.404 tors. eta vs tors. theta energy: -44.885 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: 5, replica: 10 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -937.191310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.191310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.791310 (E_RNA) where: Base-Base interactions energy: -572.093 where: short stacking energy: -236.123 Base-Backbone interact. energy: 4.947 local terms energy: -256.645989 where: bonds (distance) C4'-P energy: -47.781 bonds (distance) P-C4' energy: -58.706 flat angles C4'-P-C4' energy: -49.635 flat angles P-C4'-P energy: -30.986 tors. eta vs tors. theta energy: -69.537 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: 6, replica: 9 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -889.493993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.493993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.093993 (E_RNA) where: Base-Base interactions energy: -529.124 where: short stacking energy: -213.861 Base-Backbone interact. energy: -0.599 local terms energy: -237.370874 where: bonds (distance) C4'-P energy: -41.033 bonds (distance) P-C4' energy: -39.509 flat angles C4'-P-C4' energy: -54.145 flat angles P-C4'-P energy: -36.493 tors. eta vs tors. theta energy: -66.190 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: 7, replica: 4 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -755.768586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.768586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.968586 (E_RNA) where: Base-Base interactions energy: -436.001 where: short stacking energy: -170.583 Base-Backbone interact. energy: -1.256 local terms energy: -199.712379 where: bonds (distance) C4'-P energy: -42.567 bonds (distance) P-C4' energy: -52.775 flat angles C4'-P-C4' energy: -46.343 flat angles P-C4'-P energy: -26.608 tors. eta vs tors. theta energy: -31.420 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: 5 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -720.033701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.033701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.433701 (E_RNA) where: Base-Base interactions energy: -394.153 where: short stacking energy: -164.161 Base-Backbone interact. energy: 0.496 local terms energy: -205.777043 where: bonds (distance) C4'-P energy: -45.811 bonds (distance) P-C4' energy: -57.311 flat angles C4'-P-C4' energy: -40.815 flat angles P-C4'-P energy: -35.352 tors. eta vs tors. theta energy: -26.488 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: 9, replica: 6 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -722.330379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.330379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.530379 (E_RNA) where: Base-Base interactions energy: -430.469 where: short stacking energy: -172.392 Base-Backbone interact. energy: 0.698 local terms energy: -200.758800 where: bonds (distance) C4'-P energy: -44.850 bonds (distance) P-C4' energy: -44.389 flat angles C4'-P-C4' energy: -50.489 flat angles P-C4'-P energy: -19.659 tors. eta vs tors. theta energy: -41.372 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: 10, replica: 1 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -549.777429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.777429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.577429 (E_RNA) where: Base-Base interactions energy: -279.526 where: short stacking energy: -124.298 Base-Backbone interact. energy: -1.895 local terms energy: -180.156458 where: bonds (distance) C4'-P energy: -45.331 bonds (distance) P-C4' energy: -47.433 flat angles C4'-P-C4' energy: -40.472 flat angles P-C4'-P energy: -29.842 tors. eta vs tors. theta energy: -17.078 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: 1, replica: 3 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -1038.023554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.023554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.623554 (E_RNA) where: Base-Base interactions energy: -626.658 where: short stacking energy: -254.818 Base-Backbone interact. energy: -1.397 local terms energy: -287.568534 where: bonds (distance) C4'-P energy: -46.070 bonds (distance) P-C4' energy: -63.898 flat angles C4'-P-C4' energy: -60.462 flat angles P-C4'-P energy: -44.611 tors. eta vs tors. theta energy: -72.527 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: 2, replica: 7 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -1009.987513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.987513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.587513 (E_RNA) where: Base-Base interactions energy: -598.777 where: short stacking energy: -249.030 Base-Backbone interact. energy: -0.269 local terms energy: -288.541122 where: bonds (distance) C4'-P energy: -49.713 bonds (distance) P-C4' energy: -55.834 flat angles C4'-P-C4' energy: -60.850 flat angles P-C4'-P energy: -41.417 tors. eta vs tors. theta energy: -80.728 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: 3, replica: 8 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -993.180282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.180282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.780282 (E_RNA) where: Base-Base interactions energy: -582.657 where: short stacking energy: -237.750 Base-Backbone interact. energy: -0.866 local terms energy: -287.258204 where: bonds (distance) C4'-P energy: -54.968 bonds (distance) P-C4' energy: -61.076 flat angles C4'-P-C4' energy: -56.566 flat angles P-C4'-P energy: -39.992 tors. eta vs tors. theta energy: -74.655 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: 4, replica: 2 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -906.137432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.137432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.537432 (E_RNA) where: Base-Base interactions energy: -537.114 where: short stacking energy: -205.712 Base-Backbone interact. energy: -1.066 local terms energy: -247.357804 where: bonds (distance) C4'-P energy: -53.732 bonds (distance) P-C4' energy: -56.946 flat angles C4'-P-C4' energy: -59.072 flat angles P-C4'-P energy: -29.761 tors. eta vs tors. theta energy: -47.847 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: 5, replica: 10 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -937.451316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.451316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.451316 (E_RNA) where: Base-Base interactions energy: -557.029 where: short stacking energy: -233.949 Base-Backbone interact. energy: -0.104 local terms energy: -263.318241 where: bonds (distance) C4'-P energy: -45.763 bonds (distance) P-C4' energy: -55.384 flat angles C4'-P-C4' energy: -52.514 flat angles P-C4'-P energy: -40.378 tors. eta vs tors. theta energy: -69.279 Dist. restrs. and SS energy: -117.000 (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: 158 Temperature: 1.150000 Total energy: -893.735404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.735404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.935404 (E_RNA) where: Base-Base interactions energy: -532.512 where: short stacking energy: -207.789 Base-Backbone interact. energy: -1.407 local terms energy: -241.016802 where: bonds (distance) C4'-P energy: -47.096 bonds (distance) P-C4' energy: -56.848 flat angles C4'-P-C4' energy: -50.971 flat angles P-C4'-P energy: -31.164 tors. eta vs tors. theta energy: -54.937 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: 4 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -757.424440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.424440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.824440 (E_RNA) where: Base-Base interactions energy: -416.640 where: short stacking energy: -170.741 Base-Backbone interact. energy: 0.134 local terms energy: -220.318982 where: bonds (distance) C4'-P energy: -54.073 bonds (distance) P-C4' energy: -52.968 flat angles C4'-P-C4' energy: -47.043 flat angles P-C4'-P energy: -25.453 tors. eta vs tors. theta energy: -40.782 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: 5 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -689.539256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.539256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.739256 (E_RNA) where: Base-Base interactions energy: -377.906 where: short stacking energy: -163.156 Base-Backbone interact. energy: 0.288 local terms energy: -193.122081 where: bonds (distance) C4'-P energy: -45.831 bonds (distance) P-C4' energy: -38.987 flat angles C4'-P-C4' energy: -47.251 flat angles P-C4'-P energy: -28.370 tors. eta vs tors. theta energy: -32.684 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: 9, replica: 6 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -721.237491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.237491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.637491 (E_RNA) where: Base-Base interactions energy: -422.930 where: short stacking energy: -159.877 Base-Backbone interact. energy: -1.851 local terms energy: -202.856549 where: bonds (distance) C4'-P energy: -35.680 bonds (distance) P-C4' energy: -47.802 flat angles C4'-P-C4' energy: -45.651 flat angles P-C4'-P energy: -33.096 tors. eta vs tors. theta energy: -40.628 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: 1 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -569.826435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.826435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.826435 (E_RNA) where: Base-Base interactions energy: -306.808 where: short stacking energy: -137.213 Base-Backbone interact. energy: -0.532 local terms energy: -172.486228 where: bonds (distance) C4'-P energy: -41.660 bonds (distance) P-C4' energy: -42.347 flat angles C4'-P-C4' energy: -47.052 flat angles P-C4'-P energy: -24.341 tors. eta vs tors. theta energy: -17.086 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: 1, replica: 3 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -1048.209963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.209963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.809963 (E_RNA) where: Base-Base interactions energy: -633.629 where: short stacking energy: -256.200 Base-Backbone interact. energy: -0.621 local terms energy: -291.559982 where: bonds (distance) C4'-P energy: -50.482 bonds (distance) P-C4' energy: -56.394 flat angles C4'-P-C4' energy: -57.436 flat angles P-C4'-P energy: -48.031 tors. eta vs tors. theta energy: -79.216 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: 2, replica: 7 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -1009.277847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.277847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.677847 (E_RNA) where: Base-Base interactions energy: -626.445 where: short stacking energy: -248.924 Base-Backbone interact. energy: 1.172 local terms energy: -263.404615 where: bonds (distance) C4'-P energy: -52.094 bonds (distance) P-C4' energy: -52.028 flat angles C4'-P-C4' energy: -55.057 flat angles P-C4'-P energy: -29.494 tors. eta vs tors. theta energy: -74.731 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: 3, replica: 8 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -959.411833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.411833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.811833 (E_RNA) where: Base-Base interactions energy: -586.793 where: short stacking energy: -242.535 Base-Backbone interact. energy: 4.007 local terms energy: -256.026186 where: bonds (distance) C4'-P energy: -51.173 bonds (distance) P-C4' energy: -47.767 flat angles C4'-P-C4' energy: -51.347 flat angles P-C4'-P energy: -36.339 tors. eta vs tors. theta energy: -69.400 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: 4, replica: 10 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -963.129446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.129446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.729446 (E_RNA) where: Base-Base interactions energy: -564.092 where: short stacking energy: -245.529 Base-Backbone interact. energy: -0.989 local terms energy: -275.648564 where: bonds (distance) C4'-P energy: -47.714 bonds (distance) P-C4' energy: -52.109 flat angles C4'-P-C4' energy: -62.539 flat angles P-C4'-P energy: -42.579 tors. eta vs tors. theta energy: -70.707 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: 5, replica: 2 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -899.283705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.283705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.683705 (E_RNA) where: Base-Base interactions energy: -538.469 where: short stacking energy: -230.273 Base-Backbone interact. energy: -0.775 local terms energy: -239.439107 where: bonds (distance) C4'-P energy: -41.368 bonds (distance) P-C4' energy: -53.977 flat angles C4'-P-C4' energy: -48.885 flat angles P-C4'-P energy: -31.165 tors. eta vs tors. theta energy: -64.043 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: 6, replica: 9 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -894.756233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.756233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.556233 (E_RNA) where: Base-Base interactions energy: -546.976 where: short stacking energy: -220.644 Base-Backbone interact. energy: 0.187 local terms energy: -232.767272 where: bonds (distance) C4'-P energy: -46.891 bonds (distance) P-C4' energy: -46.408 flat angles C4'-P-C4' energy: -47.104 flat angles P-C4'-P energy: -32.278 tors. eta vs tors. theta energy: -60.085 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: 4 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -755.572996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.572996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.572996 (E_RNA) where: Base-Base interactions energy: -423.250 where: short stacking energy: -197.796 Base-Backbone interact. energy: 0.717 local terms energy: -216.039485 where: bonds (distance) C4'-P energy: -44.468 bonds (distance) P-C4' energy: -43.116 flat angles C4'-P-C4' energy: -50.536 flat angles P-C4'-P energy: -32.513 tors. eta vs tors. theta energy: -45.406 Dist. restrs. and SS energy: -117.000 (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: 159 Temperature: 1.250000 Total energy: -754.666013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.666013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.066013 (E_RNA) where: Base-Base interactions energy: -436.154 where: short stacking energy: -176.605 Base-Backbone interact. energy: -1.997 local terms energy: -222.915032 where: bonds (distance) C4'-P energy: -52.732 bonds (distance) P-C4' energy: -45.026 flat angles C4'-P-C4' energy: -48.168 flat angles P-C4'-P energy: -37.194 tors. eta vs tors. theta energy: -39.795 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: 9, replica: 5 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -685.293534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.293534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.493534 (E_RNA) where: Base-Base interactions energy: -374.422 where: short stacking energy: -145.314 Base-Backbone interact. energy: 5.837 local terms energy: -197.908460 where: bonds (distance) C4'-P energy: -42.865 bonds (distance) P-C4' energy: -51.366 flat angles C4'-P-C4' energy: -43.082 flat angles P-C4'-P energy: -25.383 tors. eta vs tors. theta energy: -35.212 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: 10, replica: 1 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -593.655026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.655026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.055026 (E_RNA) where: Base-Base interactions energy: -304.438 where: short stacking energy: -128.294 Base-Backbone interact. energy: -0.232 local terms energy: -195.385692 where: bonds (distance) C4'-P energy: -45.352 bonds (distance) P-C4' energy: -55.310 flat angles C4'-P-C4' energy: -45.527 flat angles P-C4'-P energy: -23.839 tors. eta vs tors. theta energy: -25.357 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: 1, replica: 3 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -1043.550761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.550761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.950761 (E_RNA) where: Base-Base interactions energy: -631.005 where: short stacking energy: -266.878 Base-Backbone interact. energy: 0.028 local terms energy: -291.973975 where: bonds (distance) C4'-P energy: -56.758 bonds (distance) P-C4' energy: -54.422 flat angles C4'-P-C4' energy: -63.325 flat angles P-C4'-P energy: -38.247 tors. eta vs tors. theta energy: -79.221 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: 2, replica: 7 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -1024.886276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.886276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.286276 (E_RNA) where: Base-Base interactions energy: -628.665 where: short stacking energy: -248.555 Base-Backbone interact. energy: -0.349 local terms energy: -275.272507 where: bonds (distance) C4'-P energy: -47.143 bonds (distance) P-C4' energy: -56.520 flat angles C4'-P-C4' energy: -53.431 flat angles P-C4'-P energy: -45.410 tors. eta vs tors. theta energy: -72.768 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: 3, replica: 10 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -987.226818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.226818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.826818 (E_RNA) where: Base-Base interactions energy: -584.655 where: short stacking energy: -233.088 Base-Backbone interact. energy: -1.198 local terms energy: -278.974403 where: bonds (distance) C4'-P energy: -52.147 bonds (distance) P-C4' energy: -54.825 flat angles C4'-P-C4' energy: -58.261 flat angles P-C4'-P energy: -43.290 tors. eta vs tors. theta energy: -70.451 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: 4, replica: 8 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -961.719441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.719441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.319441 (E_RNA) where: Base-Base interactions energy: -562.615 where: short stacking energy: -253.126 Base-Backbone interact. energy: 0.220 local terms energy: -276.924763 where: bonds (distance) C4'-P energy: -49.808 bonds (distance) P-C4' energy: -58.080 flat angles C4'-P-C4' energy: -54.406 flat angles P-C4'-P energy: -44.003 tors. eta vs tors. theta energy: -70.629 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: 5, replica: 9 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -936.039984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.039984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.639984 (E_RNA) where: Base-Base interactions energy: -582.906 where: short stacking energy: -233.660 Base-Backbone interact. energy: -0.332 local terms energy: -230.401809 where: bonds (distance) C4'-P energy: -34.500 bonds (distance) P-C4' energy: -48.131 flat angles C4'-P-C4' energy: -46.444 flat angles P-C4'-P energy: -33.074 tors. eta vs tors. theta energy: -68.252 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: 6, replica: 2 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -899.279879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.279879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.879879 (E_RNA) where: Base-Base interactions energy: -540.714 where: short stacking energy: -219.784 Base-Backbone interact. energy: -0.810 local terms energy: -235.356060 where: bonds (distance) C4'-P energy: -43.774 bonds (distance) P-C4' energy: -42.750 flat angles C4'-P-C4' energy: -49.902 flat angles P-C4'-P energy: -43.596 tors. eta vs tors. theta energy: -55.333 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: 7, replica: 6 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -752.511472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.511472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.511472 (E_RNA) where: Base-Base interactions energy: -441.890 where: short stacking energy: -164.766 Base-Backbone interact. energy: -1.203 local terms energy: -219.418609 where: bonds (distance) C4'-P energy: -44.715 bonds (distance) P-C4' energy: -52.214 flat angles C4'-P-C4' energy: -54.311 flat angles P-C4'-P energy: -31.801 tors. eta vs tors. theta energy: -36.378 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: 8, replica: 4 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -746.615863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.615863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.215863 (E_RNA) where: Base-Base interactions energy: -434.482 where: short stacking energy: -171.700 Base-Backbone interact. energy: 3.093 local terms energy: -192.826411 where: bonds (distance) C4'-P energy: -43.222 bonds (distance) P-C4' energy: -45.890 flat angles C4'-P-C4' energy: -35.033 flat angles P-C4'-P energy: -29.495 tors. eta vs tors. theta energy: -39.187 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: 9, replica: 5 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -672.845831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.845831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.245831 (E_RNA) where: Base-Base interactions energy: -355.718 where: short stacking energy: -137.390 Base-Backbone interact. energy: -0.524 local terms energy: -196.004710 where: bonds (distance) C4'-P energy: -41.127 bonds (distance) P-C4' energy: -44.117 flat angles C4'-P-C4' energy: -48.862 flat angles P-C4'-P energy: -37.072 tors. eta vs tors. theta energy: -24.827 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: 10, replica: 1 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -603.920017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.920017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.920017 (E_RNA) where: Base-Base interactions energy: -328.384 where: short stacking energy: -168.165 Base-Backbone interact. energy: 0.251 local terms energy: -185.786701 where: bonds (distance) C4'-P energy: -30.138 bonds (distance) P-C4' energy: -42.867 flat angles C4'-P-C4' energy: -45.428 flat angles P-C4'-P energy: -32.663 tors. eta vs tors. theta energy: -34.690 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: 1, replica: 3 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -1035.919789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.919789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.119789 (E_RNA) where: Base-Base interactions energy: -620.416 where: short stacking energy: -260.901 Base-Backbone interact. energy: -1.156 local terms energy: -295.547357 where: bonds (distance) C4'-P energy: -56.836 bonds (distance) P-C4' energy: -54.990 flat angles C4'-P-C4' energy: -64.161 flat angles P-C4'-P energy: -38.188 tors. eta vs tors. theta energy: -81.372 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: 2, replica: 7 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -1014.243644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.243644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.443644 (E_RNA) where: Base-Base interactions energy: -624.879 where: short stacking energy: -248.772 Base-Backbone interact. energy: -0.286 local terms energy: -270.279241 where: bonds (distance) C4'-P energy: -51.926 bonds (distance) P-C4' energy: -56.807 flat angles C4'-P-C4' energy: -56.579 flat angles P-C4'-P energy: -35.667 tors. eta vs tors. theta energy: -69.299 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: 3, replica: 10 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -971.390056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.390056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.790056 (E_RNA) where: Base-Base interactions energy: -578.937 where: short stacking energy: -245.604 Base-Backbone interact. energy: -1.763 local terms energy: -270.090332 where: bonds (distance) C4'-P energy: -51.784 bonds (distance) P-C4' energy: -54.229 flat angles C4'-P-C4' energy: -59.273 flat angles P-C4'-P energy: -32.496 tors. eta vs tors. theta energy: -72.309 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: 4, replica: 9 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -953.492253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.492253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.892253 (E_RNA) where: Base-Base interactions energy: -565.168 where: short stacking energy: -223.902 Base-Backbone interact. energy: -1.542 local terms energy: -266.182794 where: bonds (distance) C4'-P energy: -48.530 bonds (distance) P-C4' energy: -53.956 flat angles C4'-P-C4' energy: -57.284 flat angles P-C4'-P energy: -43.896 tors. eta vs tors. theta energy: -62.516 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: 5, replica: 8 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -929.610485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.610485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.010485 (E_RNA) where: Base-Base interactions energy: -550.418 where: short stacking energy: -237.124 Base-Backbone interact. energy: -0.740 local terms energy: -257.852532 where: bonds (distance) C4'-P energy: -44.137 bonds (distance) P-C4' energy: -59.526 flat angles C4'-P-C4' energy: -56.935 flat angles P-C4'-P energy: -29.210 tors. eta vs tors. theta energy: -68.044 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: 6, replica: 2 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -899.497222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.497222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.297222 (E_RNA) where: Base-Base interactions energy: -532.083 where: short stacking energy: -218.464 Base-Backbone interact. energy: 1.959 local terms energy: -254.173463 where: bonds (distance) C4'-P energy: -43.355 bonds (distance) P-C4' energy: -60.711 flat angles C4'-P-C4' energy: -58.853 flat angles P-C4'-P energy: -28.275 tors. eta vs tors. theta energy: -62.979 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: 161 Temperature: 1.200000 Total energy: -759.866814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.866814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.266814 (E_RNA) where: Base-Base interactions energy: -442.788 where: short stacking energy: -179.536 Base-Backbone interact. energy: -2.082 local terms energy: -221.397034 where: bonds (distance) C4'-P energy: -40.556 bonds (distance) P-C4' energy: -53.931 flat angles C4'-P-C4' energy: -51.470 flat angles P-C4'-P energy: -29.831 tors. eta vs tors. theta energy: -45.609 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: 8, replica: 5 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -711.162936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.162936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.562936 (E_RNA) where: Base-Base interactions energy: -392.710 where: short stacking energy: -168.586 Base-Backbone interact. energy: 1.456 local terms energy: -199.308851 where: bonds (distance) C4'-P energy: -32.224 bonds (distance) P-C4' energy: -47.242 flat angles C4'-P-C4' energy: -50.015 flat angles P-C4'-P energy: -29.055 tors. eta vs tors. theta energy: -40.773 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: 9, replica: 4 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -696.508035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.508035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.708035 (E_RNA) where: Base-Base interactions energy: -370.174 where: short stacking energy: -148.421 Base-Backbone interact. energy: 0.226 local terms energy: -207.760446 where: bonds (distance) C4'-P energy: -43.674 bonds (distance) P-C4' energy: -44.022 flat angles C4'-P-C4' energy: -55.961 flat angles P-C4'-P energy: -30.157 tors. eta vs tors. theta energy: -33.948 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: 10, replica: 1 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -588.483570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.483570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.683570 (E_RNA) where: Base-Base interactions energy: -311.444 where: short stacking energy: -128.840 Base-Backbone interact. energy: -1.348 local terms energy: -183.891048 where: bonds (distance) C4'-P energy: -41.654 bonds (distance) P-C4' energy: -44.946 flat angles C4'-P-C4' energy: -47.729 flat angles P-C4'-P energy: -19.932 tors. eta vs tors. theta energy: -29.629 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: 1, replica: 3 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -1046.732170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.732170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.332170 (E_RNA) where: Base-Base interactions energy: -641.812 where: short stacking energy: -272.381 Base-Backbone interact. energy: -0.353 local terms energy: -282.167295 where: bonds (distance) C4'-P energy: -46.994 bonds (distance) P-C4' energy: -58.721 flat angles C4'-P-C4' energy: -56.782 flat angles P-C4'-P energy: -42.606 tors. eta vs tors. theta energy: -77.065 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: 2, replica: 7 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -1023.036839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.036839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.436839 (E_RNA) where: Base-Base interactions energy: -628.222 where: short stacking energy: -251.301 Base-Backbone interact. energy: -1.244 local terms energy: -272.970890 where: bonds (distance) C4'-P energy: -52.579 bonds (distance) P-C4' energy: -46.860 flat angles C4'-P-C4' energy: -56.771 flat angles P-C4'-P energy: -41.590 tors. eta vs tors. theta energy: -75.170 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: 3, replica: 10 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -991.226558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.226558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.826558 (E_RNA) where: Base-Base interactions energy: -604.088 where: short stacking energy: -247.791 Base-Backbone interact. energy: -2.299 local terms energy: -262.440041 where: bonds (distance) C4'-P energy: -55.571 bonds (distance) P-C4' energy: -40.088 flat angles C4'-P-C4' energy: -63.991 flat angles P-C4'-P energy: -35.498 tors. eta vs tors. theta energy: -67.292 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: 4, replica: 9 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -951.103172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.103172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.303172 (E_RNA) where: Base-Base interactions energy: -569.638 where: short stacking energy: -233.677 Base-Backbone interact. energy: -1.236 local terms energy: -261.428928 where: bonds (distance) C4'-P energy: -49.061 bonds (distance) P-C4' energy: -53.070 flat angles C4'-P-C4' energy: -54.168 flat angles P-C4'-P energy: -41.927 tors. eta vs tors. theta energy: -63.204 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: 5, replica: 8 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -916.945258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.945258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.345258 (E_RNA) where: Base-Base interactions energy: -555.986 where: short stacking energy: -226.865 Base-Backbone interact. energy: 2.455 local terms energy: -242.814031 where: bonds (distance) C4'-P energy: -47.161 bonds (distance) P-C4' energy: -43.265 flat angles C4'-P-C4' energy: -55.475 flat angles P-C4'-P energy: -33.566 tors. eta vs tors. theta energy: -63.347 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: 6, replica: 2 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -884.166335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.166335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.566335 (E_RNA) where: Base-Base interactions energy: -528.242 where: short stacking energy: -225.284 Base-Backbone interact. energy: 0.196 local terms energy: -235.520253 where: bonds (distance) C4'-P energy: -48.201 bonds (distance) P-C4' energy: -46.016 flat angles C4'-P-C4' energy: -48.770 flat angles P-C4'-P energy: -25.586 tors. eta vs tors. theta energy: -66.947 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: 7, replica: 5 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -751.415263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.415263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.415263 (E_RNA) where: Base-Base interactions energy: -425.216 where: short stacking energy: -181.157 Base-Backbone interact. energy: -0.474 local terms energy: -208.725709 where: bonds (distance) C4'-P energy: -45.813 bonds (distance) P-C4' energy: -45.148 flat angles C4'-P-C4' energy: -47.152 flat angles P-C4'-P energy: -35.155 tors. eta vs tors. theta energy: -35.458 Dist. restrs. and SS energy: -117.000 (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: 162 Temperature: 1.250000 Total energy: -714.962080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.962080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.162080 (E_RNA) where: Base-Base interactions energy: -429.421 where: short stacking energy: -171.655 Base-Backbone interact. energy: 1.888 local terms energy: -195.629007 where: bonds (distance) C4'-P energy: -44.840 bonds (distance) P-C4' energy: -51.790 flat angles C4'-P-C4' energy: -37.987 flat angles P-C4'-P energy: -27.765 tors. eta vs tors. theta energy: -33.248 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: 4 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -717.537334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.537334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.937334 (E_RNA) where: Base-Base interactions energy: -396.959 where: short stacking energy: -162.493 Base-Backbone interact. energy: -0.722 local terms energy: -199.256251 where: bonds (distance) C4'-P energy: -46.262 bonds (distance) P-C4' energy: -39.408 flat angles C4'-P-C4' energy: -51.327 flat angles P-C4'-P energy: -26.016 tors. eta vs tors. theta energy: -36.244 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: 10, replica: 1 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -567.496505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.496505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.896505 (E_RNA) where: Base-Base interactions energy: -283.645 where: short stacking energy: -116.723 Base-Backbone interact. energy: -1.094 local terms energy: -189.157296 where: bonds (distance) C4'-P energy: -50.162 bonds (distance) P-C4' energy: -47.660 flat angles C4'-P-C4' energy: -43.998 flat angles P-C4'-P energy: -18.630 tors. eta vs tors. theta energy: -28.708 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: 1, replica: 3 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -1041.048400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.048400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.448400 (E_RNA) where: Base-Base interactions energy: -627.365 where: short stacking energy: -276.644 Base-Backbone interact. energy: 0.462 local terms energy: -293.545450 where: bonds (distance) C4'-P energy: -60.923 bonds (distance) P-C4' energy: -51.558 flat angles C4'-P-C4' energy: -52.149 flat angles P-C4'-P energy: -40.565 tors. eta vs tors. theta energy: -88.351 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: 2, replica: 7 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -1042.333360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.333360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.733360 (E_RNA) where: Base-Base interactions energy: -627.137 where: short stacking energy: -260.652 Base-Backbone interact. energy: -1.313 local terms energy: -293.283885 where: bonds (distance) C4'-P energy: -58.991 bonds (distance) P-C4' energy: -54.867 flat angles C4'-P-C4' energy: -55.477 flat angles P-C4'-P energy: -45.147 tors. eta vs tors. theta energy: -78.802 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: 3, replica: 10 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -985.074493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.074493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.674493 (E_RNA) where: Base-Base interactions energy: -583.618 where: short stacking energy: -222.847 Base-Backbone interact. energy: -1.080 local terms energy: -277.976439 where: bonds (distance) C4'-P energy: -56.505 bonds (distance) P-C4' energy: -56.548 flat angles C4'-P-C4' energy: -56.252 flat angles P-C4'-P energy: -36.181 tors. eta vs tors. theta energy: -72.490 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: 4, replica: 8 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -956.911399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.911399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.511399 (E_RNA) where: Base-Base interactions energy: -571.136 where: short stacking energy: -241.102 Base-Backbone interact. energy: -0.338 local terms energy: -263.038188 where: bonds (distance) C4'-P energy: -49.294 bonds (distance) P-C4' energy: -57.107 flat angles C4'-P-C4' energy: -45.913 flat angles P-C4'-P energy: -40.052 tors. eta vs tors. theta energy: -70.673 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: 5, replica: 9 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -924.880893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.880893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.080893 (E_RNA) where: Base-Base interactions energy: -553.980 where: short stacking energy: -210.492 Base-Backbone interact. energy: -1.637 local terms energy: -250.464197 where: bonds (distance) C4'-P energy: -49.048 bonds (distance) P-C4' energy: -47.668 flat angles C4'-P-C4' energy: -51.555 flat angles P-C4'-P energy: -44.546 tors. eta vs tors. theta energy: -57.647 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: 6, replica: 2 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -895.511859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.511859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.911859 (E_RNA) where: Base-Base interactions energy: -538.940 where: short stacking energy: -227.232 Base-Backbone interact. energy: -0.896 local terms energy: -235.074991 where: bonds (distance) C4'-P energy: -42.013 bonds (distance) P-C4' energy: -49.674 flat angles C4'-P-C4' energy: -47.059 flat angles P-C4'-P energy: -41.431 tors. eta vs tors. theta energy: -54.897 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: 7, replica: 5 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -749.636338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.636338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.036338 (E_RNA) where: Base-Base interactions energy: -407.476 where: short stacking energy: -172.152 Base-Backbone interact. energy: -1.191 local terms energy: -220.369421 where: bonds (distance) C4'-P energy: -40.344 bonds (distance) P-C4' energy: -51.667 flat angles C4'-P-C4' energy: -56.496 flat angles P-C4'-P energy: -27.560 tors. eta vs tors. theta energy: -44.303 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: 4 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -759.571065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.571065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.971065 (E_RNA) where: Base-Base interactions energy: -417.647 where: short stacking energy: -163.594 Base-Backbone interact. energy: -2.483 local terms energy: -218.840271 where: bonds (distance) C4'-P energy: -52.178 bonds (distance) P-C4' energy: -46.347 flat angles C4'-P-C4' energy: -45.141 flat angles P-C4'-P energy: -34.806 tors. eta vs tors. theta energy: -40.369 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: 9, replica: 6 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -721.516978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.516978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.116978 (E_RNA) where: Base-Base interactions energy: -420.696 where: short stacking energy: -174.061 Base-Backbone interact. energy: -1.428 local terms energy: -203.993258 where: bonds (distance) C4'-P energy: -41.779 bonds (distance) P-C4' energy: -46.220 flat angles C4'-P-C4' energy: -52.869 flat angles P-C4'-P energy: -27.699 tors. eta vs tors. theta energy: -35.426 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: 10, replica: 1 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -580.662522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.662522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.062522 (E_RNA) where: Base-Base interactions energy: -295.577 where: short stacking energy: -128.836 Base-Backbone interact. energy: 1.301 local terms energy: -192.787386 where: bonds (distance) C4'-P energy: -32.460 bonds (distance) P-C4' energy: -54.391 flat angles C4'-P-C4' energy: -51.611 flat angles P-C4'-P energy: -30.210 tors. eta vs tors. theta energy: -24.115 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: 1, replica: 7 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -1063.987549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.987549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.587549 (E_RNA) where: Base-Base interactions energy: -649.786 where: short stacking energy: -272.001 Base-Backbone interact. energy: -1.642 local terms energy: -290.159820 where: bonds (distance) C4'-P energy: -59.955 bonds (distance) P-C4' energy: -56.092 flat angles C4'-P-C4' energy: -59.402 flat angles P-C4'-P energy: -35.506 tors. eta vs tors. theta energy: -79.205 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: 2, replica: 3 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -1011.467325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.467325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.867325 (E_RNA) where: Base-Base interactions energy: -604.732 where: short stacking energy: -255.685 Base-Backbone interact. energy: -0.319 local terms energy: -285.816350 where: bonds (distance) C4'-P energy: -56.556 bonds (distance) P-C4' energy: -52.391 flat angles C4'-P-C4' energy: -58.307 flat angles P-C4'-P energy: -42.948 tors. eta vs tors. theta energy: -75.614 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: 3, replica: 8 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -959.464782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.464782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.064782 (E_RNA) where: Base-Base interactions energy: -581.148 where: short stacking energy: -264.747 Base-Backbone interact. energy: -0.463 local terms energy: -255.452942 where: bonds (distance) C4'-P energy: -47.237 bonds (distance) P-C4' energy: -46.810 flat angles C4'-P-C4' energy: -52.502 flat angles P-C4'-P energy: -31.263 tors. eta vs tors. theta energy: -77.641 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: 4, replica: 10 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -972.470883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.470883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.870883 (E_RNA) where: Base-Base interactions energy: -577.640 where: short stacking energy: -245.104 Base-Backbone interact. energy: -1.144 local terms energy: -273.087257 where: bonds (distance) C4'-P energy: -57.378 bonds (distance) P-C4' energy: -49.026 flat angles C4'-P-C4' energy: -55.354 flat angles P-C4'-P energy: -39.506 tors. eta vs tors. theta energy: -71.825 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: 5, replica: 9 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -911.144566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.144566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.744566 (E_RNA) where: Base-Base interactions energy: -538.146 where: short stacking energy: -211.842 Base-Backbone interact. energy: -1.653 local terms energy: -248.945942 where: bonds (distance) C4'-P energy: -52.549 bonds (distance) P-C4' energy: -49.950 flat angles C4'-P-C4' energy: -57.214 flat angles P-C4'-P energy: -30.459 tors. eta vs tors. theta energy: -58.774 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: 6, replica: 2 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -891.633056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.633056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.033056 (E_RNA) where: Base-Base interactions energy: -527.566 where: short stacking energy: -205.518 Base-Backbone interact. energy: -1.662 local terms energy: -241.805099 where: bonds (distance) C4'-P energy: -44.139 bonds (distance) P-C4' energy: -42.398 flat angles C4'-P-C4' energy: -55.846 flat angles P-C4'-P energy: -39.763 tors. eta vs tors. theta energy: -59.659 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: 7, replica: 4 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -769.914379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.914379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.914379 (E_RNA) where: Base-Base interactions energy: -436.080 where: short stacking energy: -180.849 Base-Backbone interact. energy: -1.124 local terms energy: -215.709833 where: bonds (distance) C4'-P energy: -50.294 bonds (distance) P-C4' energy: -50.582 flat angles C4'-P-C4' energy: -44.501 flat angles P-C4'-P energy: -23.988 tors. eta vs tors. theta energy: -46.345 Dist. restrs. and SS energy: -117.000 (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: 164 Temperature: 1.250000 Total energy: -711.761189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.761189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.161189 (E_RNA) where: Base-Base interactions energy: -396.514 where: short stacking energy: -163.342 Base-Backbone interact. energy: -0.956 local terms energy: -193.691104 where: bonds (distance) C4'-P energy: -42.008 bonds (distance) P-C4' energy: -45.003 flat angles C4'-P-C4' energy: -46.691 flat angles P-C4'-P energy: -24.075 tors. eta vs tors. theta energy: -35.915 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: 9, replica: 6 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -717.984328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.984328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.384328 (E_RNA) where: Base-Base interactions energy: -426.025 where: short stacking energy: -170.604 Base-Backbone interact. energy: 0.312 local terms energy: -198.670636 where: bonds (distance) C4'-P energy: -49.763 bonds (distance) P-C4' energy: -41.162 flat angles C4'-P-C4' energy: -43.053 flat angles P-C4'-P energy: -31.843 tors. eta vs tors. theta energy: -32.850 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: 1 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -575.157145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.157145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.957145 (E_RNA) where: Base-Base interactions energy: -280.746 where: short stacking energy: -112.051 Base-Backbone interact. energy: -0.943 local terms energy: -205.267848 where: bonds (distance) C4'-P energy: -50.106 bonds (distance) P-C4' energy: -53.548 flat angles C4'-P-C4' energy: -45.631 flat angles P-C4'-P energy: -36.182 tors. eta vs tors. theta energy: -19.801 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: 1, replica: 7 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -1055.817092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.817092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.017092 (E_RNA) where: Base-Base interactions energy: -641.455 where: short stacking energy: -269.303 Base-Backbone interact. energy: -1.476 local terms energy: -294.086115 where: bonds (distance) C4'-P energy: -52.696 bonds (distance) P-C4' energy: -60.165 flat angles C4'-P-C4' energy: -63.136 flat angles P-C4'-P energy: -33.376 tors. eta vs tors. theta energy: -84.712 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: 2, replica: 3 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -998.323285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.323285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.723285 (E_RNA) where: Base-Base interactions energy: -602.164 where: short stacking energy: -257.926 Base-Backbone interact. energy: 1.636 local terms energy: -277.194997 where: bonds (distance) C4'-P energy: -47.927 bonds (distance) P-C4' energy: -58.395 flat angles C4'-P-C4' energy: -58.738 flat angles P-C4'-P energy: -37.764 tors. eta vs tors. theta energy: -74.371 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: 3, replica: 8 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -976.340956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.340956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.740956 (E_RNA) where: Base-Base interactions energy: -587.348 where: short stacking energy: -244.350 Base-Backbone interact. energy: -0.590 local terms energy: -267.802850 where: bonds (distance) C4'-P energy: -52.655 bonds (distance) P-C4' energy: -40.618 flat angles C4'-P-C4' energy: -57.599 flat angles P-C4'-P energy: -43.311 tors. eta vs tors. theta energy: -73.620 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: 4, replica: 10 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -959.007105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.007105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.407105 (E_RNA) where: Base-Base interactions energy: -585.174 where: short stacking energy: -236.633 Base-Backbone interact. energy: -1.640 local terms energy: -251.593169 where: bonds (distance) C4'-P energy: -44.226 bonds (distance) P-C4' energy: -53.444 flat angles C4'-P-C4' energy: -56.814 flat angles P-C4'-P energy: -29.531 tors. eta vs tors. theta energy: -67.578 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: 5, replica: 9 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -916.043524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.043524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.443524 (E_RNA) where: Base-Base interactions energy: -554.695 where: short stacking energy: -226.117 Base-Backbone interact. energy: -2.351 local terms energy: -238.398057 where: bonds (distance) C4'-P energy: -47.653 bonds (distance) P-C4' energy: -41.737 flat angles C4'-P-C4' energy: -56.781 flat angles P-C4'-P energy: -33.982 tors. eta vs tors. theta energy: -58.245 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: 6, replica: 2 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -923.667121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.667121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.867121 (E_RNA) where: Base-Base interactions energy: -576.941 where: short stacking energy: -225.422 Base-Backbone interact. energy: -4.201 local terms energy: -223.725310 where: bonds (distance) C4'-P energy: -35.446 bonds (distance) P-C4' energy: -45.780 flat angles C4'-P-C4' energy: -53.935 flat angles P-C4'-P energy: -35.210 tors. eta vs tors. theta energy: -53.354 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: 4 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -779.332487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.332487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.932487 (E_RNA) where: Base-Base interactions energy: -451.060 where: short stacking energy: -199.122 Base-Backbone interact. energy: -2.627 local terms energy: -203.245138 where: bonds (distance) C4'-P energy: -37.547 bonds (distance) P-C4' energy: -42.790 flat angles C4'-P-C4' energy: -57.230 flat angles P-C4'-P energy: -20.302 tors. eta vs tors. theta energy: -45.376 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: 8, replica: 6 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -685.036742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.036742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.636742 (E_RNA) where: Base-Base interactions energy: -392.324 where: short stacking energy: -165.387 Base-Backbone interact. energy: -1.173 local terms energy: -196.140395 where: bonds (distance) C4'-P energy: -44.670 bonds (distance) P-C4' energy: -48.436 flat angles C4'-P-C4' energy: -46.428 flat angles P-C4'-P energy: -26.731 tors. eta vs tors. theta energy: -29.875 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: 9, replica: 5 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -677.409310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.409310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.609310 (E_RNA) where: Base-Base interactions energy: -366.613 where: short stacking energy: -152.897 Base-Backbone interact. energy: -0.839 local terms energy: -191.157463 where: bonds (distance) C4'-P energy: -44.649 bonds (distance) P-C4' energy: -45.856 flat angles C4'-P-C4' energy: -37.314 flat angles P-C4'-P energy: -29.284 tors. eta vs tors. theta energy: -34.054 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: 10, replica: 1 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -575.820159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.820159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.820159 (E_RNA) where: Base-Base interactions energy: -307.562 where: short stacking energy: -136.054 Base-Backbone interact. energy: -0.380 local terms energy: -177.877853 where: bonds (distance) C4'-P energy: -45.273 bonds (distance) P-C4' energy: -37.634 flat angles C4'-P-C4' energy: -41.453 flat angles P-C4'-P energy: -28.114 tors. eta vs tors. theta energy: -25.404 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: 1, replica: 7 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -1058.341282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.341282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.741282 (E_RNA) where: Base-Base interactions energy: -639.458 where: short stacking energy: -274.921 Base-Backbone interact. energy: 3.053 local terms energy: -301.336018 where: bonds (distance) C4'-P energy: -60.325 bonds (distance) P-C4' energy: -63.664 flat angles C4'-P-C4' energy: -59.396 flat angles P-C4'-P energy: -33.772 tors. eta vs tors. theta energy: -84.180 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: 2, replica: 3 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -1028.205073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.205073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.805073 (E_RNA) where: Base-Base interactions energy: -622.122 where: short stacking energy: -269.581 Base-Backbone interact. energy: -1.043 local terms energy: -282.640115 where: bonds (distance) C4'-P energy: -51.944 bonds (distance) P-C4' energy: -61.908 flat angles C4'-P-C4' energy: -62.009 flat angles P-C4'-P energy: -34.996 tors. eta vs tors. theta energy: -71.783 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: 3, replica: 10 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -973.245170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.245170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.445170 (E_RNA) where: Base-Base interactions energy: -589.351 where: short stacking energy: -232.847 Base-Backbone interact. energy: -1.027 local terms energy: -264.067143 where: bonds (distance) C4'-P energy: -47.464 bonds (distance) P-C4' energy: -53.043 flat angles C4'-P-C4' energy: -63.669 flat angles P-C4'-P energy: -38.675 tors. eta vs tors. theta energy: -61.216 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: 4, replica: 8 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -944.853196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.853196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.453196 (E_RNA) where: Base-Base interactions energy: -562.994 where: short stacking energy: -233.365 Base-Backbone interact. energy: -0.798 local terms energy: -258.661671 where: bonds (distance) C4'-P energy: -50.711 bonds (distance) P-C4' energy: -55.828 flat angles C4'-P-C4' energy: -48.451 flat angles P-C4'-P energy: -37.194 tors. eta vs tors. theta energy: -66.477 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: 5, replica: 2 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -956.345287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.345287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.345287 (E_RNA) where: Base-Base interactions energy: -587.297 where: short stacking energy: -224.773 Base-Backbone interact. energy: -1.627 local terms energy: -250.420615 where: bonds (distance) C4'-P energy: -47.549 bonds (distance) P-C4' energy: -57.200 flat angles C4'-P-C4' energy: -53.404 flat angles P-C4'-P energy: -33.372 tors. eta vs tors. theta energy: -58.896 Dist. restrs. and SS energy: -117.000 (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: 166 Temperature: 1.150000 Total energy: -908.927812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.927812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.127812 (E_RNA) where: Base-Base interactions energy: -537.981 where: short stacking energy: -213.598 Base-Backbone interact. energy: -2.507 local terms energy: -249.640379 where: bonds (distance) C4'-P energy: -48.080 bonds (distance) P-C4' energy: -60.183 flat angles C4'-P-C4' energy: -51.524 flat angles P-C4'-P energy: -37.951 tors. eta vs tors. theta energy: -51.902 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: 4 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -816.139206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.139206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.539206 (E_RNA) where: Base-Base interactions energy: -463.855 where: short stacking energy: -196.824 Base-Backbone interact. energy: -0.161 local terms energy: -231.523256 where: bonds (distance) C4'-P energy: -45.320 bonds (distance) P-C4' energy: -53.465 flat angles C4'-P-C4' energy: -56.302 flat angles P-C4'-P energy: -24.860 tors. eta vs tors. theta energy: -51.577 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: 6 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -724.765184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.765184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.565184 (E_RNA) where: Base-Base interactions energy: -419.646 where: short stacking energy: -168.509 Base-Backbone interact. energy: 3.015 local terms energy: -210.934018 where: bonds (distance) C4'-P energy: -46.881 bonds (distance) P-C4' energy: -46.904 flat angles C4'-P-C4' energy: -37.662 flat angles P-C4'-P energy: -35.664 tors. eta vs tors. theta energy: -43.823 Dist. restrs. and SS energy: -97.200 (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: 166 Temperature: 1.300000 Total energy: -669.561174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.561174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.961174 (E_RNA) where: Base-Base interactions energy: -354.540 where: short stacking energy: -141.224 Base-Backbone interact. energy: 0.861 local terms energy: -195.282028 where: bonds (distance) C4'-P energy: -60.704 bonds (distance) P-C4' energy: -40.364 flat angles C4'-P-C4' energy: -42.328 flat angles P-C4'-P energy: -23.738 tors. eta vs tors. theta energy: -28.148 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: 10, replica: 1 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -551.204247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.204247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.604247 (E_RNA) where: Base-Base interactions energy: -285.125 where: short stacking energy: -126.833 Base-Backbone interact. energy: -1.031 local terms energy: -180.447708 where: bonds (distance) C4'-P energy: -39.136 bonds (distance) P-C4' energy: -50.402 flat angles C4'-P-C4' energy: -42.854 flat angles P-C4'-P energy: -25.664 tors. eta vs tors. theta energy: -22.392 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: 1, replica: 7 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -1047.902774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.902774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.502774 (E_RNA) where: Base-Base interactions energy: -638.356 where: short stacking energy: -281.953 Base-Backbone interact. energy: -1.107 local terms energy: -286.039988 where: bonds (distance) C4'-P energy: -50.864 bonds (distance) P-C4' energy: -50.044 flat angles C4'-P-C4' energy: -60.667 flat angles P-C4'-P energy: -42.749 tors. eta vs tors. theta energy: -81.716 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: 2, replica: 3 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -1024.179196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.179196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.779196 (E_RNA) where: Base-Base interactions energy: -615.801 where: short stacking energy: -267.793 Base-Backbone interact. energy: -1.262 local terms energy: -284.716497 where: bonds (distance) C4'-P energy: -54.809 bonds (distance) P-C4' energy: -56.741 flat angles C4'-P-C4' energy: -59.977 flat angles P-C4'-P energy: -33.339 tors. eta vs tors. theta energy: -79.851 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: 3, replica: 10 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -985.446050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.446050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.646050 (E_RNA) where: Base-Base interactions energy: -591.144 where: short stacking energy: -241.938 Base-Backbone interact. energy: -2.688 local terms energy: -272.814777 where: bonds (distance) C4'-P energy: -55.656 bonds (distance) P-C4' energy: -45.552 flat angles C4'-P-C4' energy: -59.074 flat angles P-C4'-P energy: -36.414 tors. eta vs tors. theta energy: -76.119 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: 4, replica: 2 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -967.594526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.594526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.194526 (E_RNA) where: Base-Base interactions energy: -583.663 where: short stacking energy: -229.468 Base-Backbone interact. energy: -0.035 local terms energy: -261.496549 where: bonds (distance) C4'-P energy: -48.547 bonds (distance) P-C4' energy: -54.027 flat angles C4'-P-C4' energy: -60.807 flat angles P-C4'-P energy: -30.226 tors. eta vs tors. theta energy: -67.889 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: 5, replica: 8 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -922.044880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.044880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.444880 (E_RNA) where: Base-Base interactions energy: -538.016 where: short stacking energy: -233.339 Base-Backbone interact. energy: 0.183 local terms energy: -263.612288 where: bonds (distance) C4'-P energy: -59.198 bonds (distance) P-C4' energy: -54.079 flat angles C4'-P-C4' energy: -49.145 flat angles P-C4'-P energy: -31.523 tors. eta vs tors. theta energy: -69.668 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: 6, replica: 9 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -892.532973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.532973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.132973 (E_RNA) where: Base-Base interactions energy: -535.031 where: short stacking energy: -219.959 Base-Backbone interact. energy: -1.398 local terms energy: -233.703922 where: bonds (distance) C4'-P energy: -40.334 bonds (distance) P-C4' energy: -47.250 flat angles C4'-P-C4' energy: -51.761 flat angles P-C4'-P energy: -36.802 tors. eta vs tors. theta energy: -57.557 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: 7, replica: 4 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -785.239959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.239959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.639959 (E_RNA) where: Base-Base interactions energy: -448.374 where: short stacking energy: -188.289 Base-Backbone interact. energy: -0.449 local terms energy: -215.816427 where: bonds (distance) C4'-P energy: -30.082 bonds (distance) P-C4' energy: -44.104 flat angles C4'-P-C4' energy: -58.170 flat angles P-C4'-P energy: -38.819 tors. eta vs tors. theta energy: -44.641 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: 6 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -741.353780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.353780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.953780 (E_RNA) where: Base-Base interactions energy: -428.857 where: short stacking energy: -187.134 Base-Backbone interact. energy: -1.447 local terms energy: -215.649603 where: bonds (distance) C4'-P energy: -40.748 bonds (distance) P-C4' energy: -55.015 flat angles C4'-P-C4' energy: -54.075 flat angles P-C4'-P energy: -25.677 tors. eta vs tors. theta energy: -40.134 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: 9, replica: 5 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -686.152404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.152404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.552404 (E_RNA) where: Base-Base interactions energy: -364.545 where: short stacking energy: -143.213 Base-Backbone interact. energy: -0.796 local terms energy: -200.211270 where: bonds (distance) C4'-P energy: -33.757 bonds (distance) P-C4' energy: -48.263 flat angles C4'-P-C4' energy: -52.196 flat angles P-C4'-P energy: -28.222 tors. eta vs tors. theta energy: -37.774 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: 10, replica: 1 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -567.177996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.177996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.577996 (E_RNA) where: Base-Base interactions energy: -291.075 where: short stacking energy: -132.418 Base-Backbone interact. energy: -0.179 local terms energy: -182.324264 where: bonds (distance) C4'-P energy: -45.517 bonds (distance) P-C4' energy: -49.323 flat angles C4'-P-C4' energy: -35.531 flat angles P-C4'-P energy: -33.224 tors. eta vs tors. theta energy: -18.729 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: 1, replica: 7 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -1031.215364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.215364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.815364 (E_RNA) where: Base-Base interactions energy: -628.544 where: short stacking energy: -265.375 Base-Backbone interact. energy: 0.393 local terms energy: -280.665109 where: bonds (distance) C4'-P energy: -51.781 bonds (distance) P-C4' energy: -51.028 flat angles C4'-P-C4' energy: -56.977 flat angles P-C4'-P energy: -43.159 tors. eta vs tors. theta energy: -77.721 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: 2, replica: 3 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -1016.732020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.732020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.332020 (E_RNA) where: Base-Base interactions energy: -612.968 where: short stacking energy: -253.111 Base-Backbone interact. energy: -0.969 local terms energy: -280.394689 where: bonds (distance) C4'-P energy: -50.300 bonds (distance) P-C4' energy: -55.255 flat angles C4'-P-C4' energy: -61.690 flat angles P-C4'-P energy: -34.806 tors. eta vs tors. theta energy: -78.344 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: 3, replica: 2 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -1000.004864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.004864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.604864 (E_RNA) where: Base-Base interactions energy: -599.406 where: short stacking energy: -244.549 Base-Backbone interact. energy: 1.609 local terms energy: -279.807873 where: bonds (distance) C4'-P energy: -58.770 bonds (distance) P-C4' energy: -51.532 flat angles C4'-P-C4' energy: -59.364 flat angles P-C4'-P energy: -40.744 tors. eta vs tors. theta energy: -69.398 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: 4, replica: 10 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -949.862705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.862705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.862705 (E_RNA) where: Base-Base interactions energy: -585.928 where: short stacking energy: -249.723 Base-Backbone interact. energy: -1.134 local terms energy: -245.801353 where: bonds (distance) C4'-P energy: -45.037 bonds (distance) P-C4' energy: -40.401 flat angles C4'-P-C4' energy: -50.396 flat angles P-C4'-P energy: -35.665 tors. eta vs tors. theta energy: -74.302 Dist. restrs. and SS energy: -117.000 (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: 168 Temperature: 1.100000 Total energy: -934.327042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.327042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.927042 (E_RNA) where: Base-Base interactions energy: -560.553 where: short stacking energy: -221.922 Base-Backbone interact. energy: -1.403 local terms energy: -249.970948 where: bonds (distance) C4'-P energy: -47.107 bonds (distance) P-C4' energy: -54.035 flat angles C4'-P-C4' energy: -45.931 flat angles P-C4'-P energy: -32.502 tors. eta vs tors. theta energy: -70.396 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: 6, replica: 9 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -861.070590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.070590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.270590 (E_RNA) where: Base-Base interactions energy: -513.172 where: short stacking energy: -189.728 Base-Backbone interact. energy: -0.881 local terms energy: -228.217960 where: bonds (distance) C4'-P energy: -44.324 bonds (distance) P-C4' energy: -47.551 flat angles C4'-P-C4' energy: -53.099 flat angles P-C4'-P energy: -32.656 tors. eta vs tors. theta energy: -50.588 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: 4 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -810.428587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.428587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.628587 (E_RNA) where: Base-Base interactions energy: -447.947 where: short stacking energy: -197.896 Base-Backbone interact. energy: -0.106 local terms energy: -243.575364 where: bonds (distance) C4'-P energy: -41.219 bonds (distance) P-C4' energy: -51.448 flat angles C4'-P-C4' energy: -61.656 flat angles P-C4'-P energy: -36.898 tors. eta vs tors. theta energy: -52.354 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: 6 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -747.590045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.590045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.790045 (E_RNA) where: Base-Base interactions energy: -418.363 where: short stacking energy: -172.143 Base-Backbone interact. energy: -0.334 local terms energy: -237.093486 where: bonds (distance) C4'-P energy: -56.018 bonds (distance) P-C4' energy: -51.175 flat angles C4'-P-C4' energy: -53.952 flat angles P-C4'-P energy: -37.071 tors. eta vs tors. theta energy: -38.878 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: 5 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -702.661584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.661584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.861584 (E_RNA) where: Base-Base interactions energy: -374.323 where: short stacking energy: -159.444 Base-Backbone interact. energy: -0.936 local terms energy: -208.602586 where: bonds (distance) C4'-P energy: -51.052 bonds (distance) P-C4' energy: -44.712 flat angles C4'-P-C4' energy: -43.802 flat angles P-C4'-P energy: -30.788 tors. eta vs tors. theta energy: -38.249 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: 10, replica: 1 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -559.868205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.868205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.268205 (E_RNA) where: Base-Base interactions energy: -302.618 where: short stacking energy: -130.375 Base-Backbone interact. energy: 4.639 local terms energy: -168.289152 where: bonds (distance) C4'-P energy: -44.243 bonds (distance) P-C4' energy: -38.586 flat angles C4'-P-C4' energy: -45.189 flat angles P-C4'-P energy: -28.138 tors. eta vs tors. theta energy: -12.134 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: 1, replica: 7 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -1027.805575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.805575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.205575 (E_RNA) where: Base-Base interactions energy: -629.460 where: short stacking energy: -254.419 Base-Backbone interact. energy: -0.030 local terms energy: -277.715859 where: bonds (distance) C4'-P energy: -45.098 bonds (distance) P-C4' energy: -43.140 flat angles C4'-P-C4' energy: -65.097 flat angles P-C4'-P energy: -45.340 tors. eta vs tors. theta energy: -79.041 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: 2, replica: 2 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -1015.311641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.311641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.911641 (E_RNA) where: Base-Base interactions energy: -618.343 where: short stacking energy: -240.700 Base-Backbone interact. energy: -0.257 local terms energy: -274.311507 where: bonds (distance) C4'-P energy: -51.289 bonds (distance) P-C4' energy: -55.967 flat angles C4'-P-C4' energy: -59.387 flat angles P-C4'-P energy: -34.835 tors. eta vs tors. theta energy: -72.832 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: 3, replica: 3 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -988.002887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.002887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.202887 (E_RNA) where: Base-Base interactions energy: -589.449 where: short stacking energy: -235.797 Base-Backbone interact. energy: 0.451 local terms energy: -280.205061 where: bonds (distance) C4'-P energy: -53.046 bonds (distance) P-C4' energy: -49.778 flat angles C4'-P-C4' energy: -58.955 flat angles P-C4'-P energy: -48.857 tors. eta vs tors. theta energy: -69.569 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: 4, replica: 8 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -959.598194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.598194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.798194 (E_RNA) where: Base-Base interactions energy: -576.044 where: short stacking energy: -240.948 Base-Backbone interact. energy: -1.024 local terms energy: -263.729842 where: bonds (distance) C4'-P energy: -45.945 bonds (distance) P-C4' energy: -46.237 flat angles C4'-P-C4' energy: -60.298 flat angles P-C4'-P energy: -38.850 tors. eta vs tors. theta energy: -72.400 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: 5, replica: 10 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -953.463187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.463187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.863187 (E_RNA) where: Base-Base interactions energy: -559.173 where: short stacking energy: -233.830 Base-Backbone interact. energy: -1.641 local terms energy: -272.049232 where: bonds (distance) C4'-P energy: -52.128 bonds (distance) P-C4' energy: -52.840 flat angles C4'-P-C4' energy: -64.722 flat angles P-C4'-P energy: -38.534 tors. eta vs tors. theta energy: -63.825 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: 6, replica: 9 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -871.813717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.813717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.013717 (E_RNA) where: Base-Base interactions energy: -539.575 where: short stacking energy: -205.160 Base-Backbone interact. energy: -1.252 local terms energy: -212.187368 where: bonds (distance) C4'-P energy: -40.339 bonds (distance) P-C4' energy: -39.153 flat angles C4'-P-C4' energy: -50.327 flat angles P-C4'-P energy: -33.269 tors. eta vs tors. theta energy: -49.099 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: 4 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -788.111594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.111594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.511594 (E_RNA) where: Base-Base interactions energy: -435.974 where: short stacking energy: -187.769 Base-Backbone interact. energy: -1.315 local terms energy: -230.222534 where: bonds (distance) C4'-P energy: -56.625 bonds (distance) P-C4' energy: -34.340 flat angles C4'-P-C4' energy: -53.890 flat angles P-C4'-P energy: -40.605 tors. eta vs tors. theta energy: -44.763 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: 6 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -736.447692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.447692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.847692 (E_RNA) where: Base-Base interactions energy: -448.231 where: short stacking energy: -173.302 Base-Backbone interact. energy: 1.121 local terms energy: -195.737660 where: bonds (distance) C4'-P energy: -42.151 bonds (distance) P-C4' energy: -41.972 flat angles C4'-P-C4' energy: -46.726 flat angles P-C4'-P energy: -31.252 tors. eta vs tors. theta energy: -33.637 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: 9, replica: 5 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -720.215519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.215519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.415519 (E_RNA) where: Base-Base interactions energy: -393.736 where: short stacking energy: -162.946 Base-Backbone interact. energy: 5.122 local terms energy: -212.801182 where: bonds (distance) C4'-P energy: -40.754 bonds (distance) P-C4' energy: -52.043 flat angles C4'-P-C4' energy: -48.689 flat angles P-C4'-P energy: -28.487 tors. eta vs tors. theta energy: -42.829 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: 10, replica: 1 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -581.609233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.609233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.609233 (E_RNA) where: Base-Base interactions energy: -293.295 where: short stacking energy: -142.127 Base-Backbone interact. energy: -0.454 local terms energy: -197.860117 where: bonds (distance) C4'-P energy: -42.701 bonds (distance) P-C4' energy: -39.304 flat angles C4'-P-C4' energy: -46.216 flat angles P-C4'-P energy: -38.503 tors. eta vs tors. theta energy: -31.137 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: 1, replica: 7 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -1043.545922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.545922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.945922 (E_RNA) where: Base-Base interactions energy: -628.630 where: short stacking energy: -261.365 Base-Backbone interact. energy: 1.746 local terms energy: -296.061917 where: bonds (distance) C4'-P energy: -60.731 bonds (distance) P-C4' energy: -55.422 flat angles C4'-P-C4' energy: -62.621 flat angles P-C4'-P energy: -43.125 tors. eta vs tors. theta energy: -74.163 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: 2, replica: 2 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -1019.054713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.054713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.654713 (E_RNA) where: Base-Base interactions energy: -629.520 where: short stacking energy: -252.129 Base-Backbone interact. energy: 0.329 local terms energy: -267.464328 where: bonds (distance) C4'-P energy: -46.722 bonds (distance) P-C4' energy: -53.168 flat angles C4'-P-C4' energy: -63.134 flat angles P-C4'-P energy: -31.238 tors. eta vs tors. theta energy: -73.202 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: 3, replica: 3 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -979.184474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.184474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.384474 (E_RNA) where: Base-Base interactions energy: -588.161 where: short stacking energy: -246.388 Base-Backbone interact. energy: 0.622 local terms energy: -272.844920 where: bonds (distance) C4'-P energy: -55.509 bonds (distance) P-C4' energy: -54.086 flat angles C4'-P-C4' energy: -57.581 flat angles P-C4'-P energy: -33.302 tors. eta vs tors. theta energy: -72.368 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: 4, replica: 8 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -980.252539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.252539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.652539 (E_RNA) where: Base-Base interactions energy: -601.058 where: short stacking energy: -252.515 Base-Backbone interact. energy: -0.029 local terms energy: -258.565108 where: bonds (distance) C4'-P energy: -41.185 bonds (distance) P-C4' energy: -48.680 flat angles C4'-P-C4' energy: -61.142 flat angles P-C4'-P energy: -36.032 tors. eta vs tors. theta energy: -71.526 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: 5, replica: 10 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -949.867747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.867747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.067747 (E_RNA) where: Base-Base interactions energy: -574.770 where: short stacking energy: -232.399 Base-Backbone interact. energy: -0.846 local terms energy: -255.451391 where: bonds (distance) C4'-P energy: -51.300 bonds (distance) P-C4' energy: -48.990 flat angles C4'-P-C4' energy: -54.695 flat angles P-C4'-P energy: -30.696 tors. eta vs tors. theta energy: -69.770 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: 6, replica: 9 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -878.930573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.930573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.530573 (E_RNA) where: Base-Base interactions energy: -510.939 where: short stacking energy: -222.826 Base-Backbone interact. energy: -0.548 local terms energy: -245.044048 where: bonds (distance) C4'-P energy: -51.907 bonds (distance) P-C4' energy: -44.867 flat angles C4'-P-C4' energy: -52.963 flat angles P-C4'-P energy: -39.102 tors. eta vs tors. theta energy: -56.205 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: 7, replica: 4 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -825.193855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.193855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.593855 (E_RNA) where: Base-Base interactions energy: -470.729 where: short stacking energy: -195.585 Base-Backbone interact. energy: -0.644 local terms energy: -233.220794 where: bonds (distance) C4'-P energy: -46.309 bonds (distance) P-C4' energy: -53.307 flat angles C4'-P-C4' energy: -48.730 flat angles P-C4'-P energy: -30.851 tors. eta vs tors. theta energy: -54.024 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: 6 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -730.029610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.029610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.829610 (E_RNA) where: Base-Base interactions energy: -434.400 where: short stacking energy: -167.394 Base-Backbone interact. energy: -1.270 local terms energy: -206.160217 where: bonds (distance) C4'-P energy: -40.350 bonds (distance) P-C4' energy: -48.938 flat angles C4'-P-C4' energy: -46.455 flat angles P-C4'-P energy: -31.816 tors. eta vs tors. theta energy: -38.601 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: 9, replica: 5 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -696.326414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.326414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.726414 (E_RNA) where: Base-Base interactions energy: -370.049 where: short stacking energy: -152.694 Base-Backbone interact. energy: -1.710 local terms energy: -203.967901 where: bonds (distance) C4'-P energy: -43.134 bonds (distance) P-C4' energy: -48.471 flat angles C4'-P-C4' energy: -51.155 flat angles P-C4'-P energy: -28.526 tors. eta vs tors. theta energy: -32.683 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: 10, replica: 1 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -567.354576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.354576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.554576 (E_RNA) where: Base-Base interactions energy: -285.637 where: short stacking energy: -127.131 Base-Backbone interact. energy: -0.019 local terms energy: -189.898205 where: bonds (distance) C4'-P energy: -51.164 bonds (distance) P-C4' energy: -44.233 flat angles C4'-P-C4' energy: -52.301 flat angles P-C4'-P energy: -22.156 tors. eta vs tors. theta energy: -20.044 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: 1, replica: 7 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -1040.819566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.819566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.019566 (E_RNA) where: Base-Base interactions energy: -636.706 where: short stacking energy: -272.833 Base-Backbone interact. energy: -0.735 local terms energy: -284.578602 where: bonds (distance) C4'-P energy: -52.714 bonds (distance) P-C4' energy: -52.691 flat angles C4'-P-C4' energy: -53.680 flat angles P-C4'-P energy: -46.346 tors. eta vs tors. theta energy: -79.147 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: 2, replica: 2 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -1018.667479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.667479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.867479 (E_RNA) where: Base-Base interactions energy: -617.108 where: short stacking energy: -244.966 Base-Backbone interact. energy: -3.029 local terms energy: -279.729994 where: bonds (distance) C4'-P energy: -51.072 bonds (distance) P-C4' energy: -59.526 flat angles C4'-P-C4' energy: -63.611 flat angles P-C4'-P energy: -38.369 tors. eta vs tors. theta energy: -67.153 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: 3, replica: 3 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -1005.329327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.329327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.729327 (E_RNA) where: Base-Base interactions energy: -595.008 where: short stacking energy: -247.016 Base-Backbone interact. energy: -0.914 local terms energy: -288.806939 where: bonds (distance) C4'-P energy: -51.441 bonds (distance) P-C4' energy: -61.791 flat angles C4'-P-C4' energy: -64.275 flat angles P-C4'-P energy: -39.743 tors. eta vs tors. theta energy: -71.557 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: 4, replica: 8 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -988.810179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.810179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.410179 (E_RNA) where: Base-Base interactions energy: -587.891 where: short stacking energy: -253.532 Base-Backbone interact. energy: -1.276 local terms energy: -277.243705 where: bonds (distance) C4'-P energy: -54.539 bonds (distance) P-C4' energy: -52.365 flat angles C4'-P-C4' energy: -57.129 flat angles P-C4'-P energy: -32.623 tors. eta vs tors. theta energy: -80.588 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: 5, replica: 10 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -969.123678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.123678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.523678 (E_RNA) where: Base-Base interactions energy: -574.175 where: short stacking energy: -231.550 Base-Backbone interact. energy: -0.551 local terms energy: -273.797693 where: bonds (distance) C4'-P energy: -52.352 bonds (distance) P-C4' energy: -54.945 flat angles C4'-P-C4' energy: -56.654 flat angles P-C4'-P energy: -33.551 tors. eta vs tors. theta energy: -76.296 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: 6, replica: 4 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -831.086721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.086721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.686721 (E_RNA) where: Base-Base interactions energy: -492.221 where: short stacking energy: -205.166 Base-Backbone interact. energy: -0.802 local terms energy: -215.664398 where: bonds (distance) C4'-P energy: -45.425 bonds (distance) P-C4' energy: -43.172 flat angles C4'-P-C4' energy: -53.224 flat angles P-C4'-P energy: -26.305 tors. eta vs tors. theta energy: -47.538 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: 7, replica: 9 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -839.158594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.158594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.758594 (E_RNA) where: Base-Base interactions energy: -485.713 where: short stacking energy: -186.616 Base-Backbone interact. energy: -0.757 local terms energy: -230.288807 where: bonds (distance) C4'-P energy: -51.805 bonds (distance) P-C4' energy: -47.261 flat angles C4'-P-C4' energy: -45.827 flat angles P-C4'-P energy: -31.085 tors. eta vs tors. theta energy: -54.312 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: 8, replica: 6 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -794.596171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.596171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.796171 (E_RNA) where: Base-Base interactions energy: -483.582 where: short stacking energy: -186.970 Base-Backbone interact. energy: 1.264 local terms energy: -220.478584 where: bonds (distance) C4'-P energy: -58.401 bonds (distance) P-C4' energy: -41.364 flat angles C4'-P-C4' energy: -45.061 flat angles P-C4'-P energy: -31.761 tors. eta vs tors. theta energy: -43.890 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: 5 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -683.076341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.076341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.676341 (E_RNA) where: Base-Base interactions energy: -352.285 where: short stacking energy: -135.379 Base-Backbone interact. energy: -1.067 local terms energy: -207.325035 where: bonds (distance) C4'-P energy: -40.755 bonds (distance) P-C4' energy: -52.864 flat angles C4'-P-C4' energy: -54.097 flat angles P-C4'-P energy: -29.681 tors. eta vs tors. theta energy: -29.928 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: 10, replica: 1 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -583.257791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.257791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.257791 (E_RNA) where: Base-Base interactions energy: -309.506 where: short stacking energy: -142.020 Base-Backbone interact. energy: 2.306 local terms energy: -186.058023 where: bonds (distance) C4'-P energy: -41.395 bonds (distance) P-C4' energy: -48.183 flat angles C4'-P-C4' energy: -37.148 flat angles P-C4'-P energy: -38.273 tors. eta vs tors. theta energy: -21.059 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: 1, replica: 7 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -1048.279823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.279823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.879823 (E_RNA) where: Base-Base interactions energy: -622.211 where: short stacking energy: -278.563 Base-Backbone interact. energy: -1.181 local terms energy: -302.487812 where: bonds (distance) C4'-P energy: -50.187 bonds (distance) P-C4' energy: -54.322 flat angles C4'-P-C4' energy: -66.434 flat angles P-C4'-P energy: -48.224 tors. eta vs tors. theta energy: -83.321 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: 2, replica: 2 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -1023.318501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.318501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.918501 (E_RNA) where: Base-Base interactions energy: -614.434 where: short stacking energy: -236.637 Base-Backbone interact. energy: 1.379 local terms energy: -287.864277 where: bonds (distance) C4'-P energy: -58.645 bonds (distance) P-C4' energy: -60.581 flat angles C4'-P-C4' energy: -65.065 flat angles P-C4'-P energy: -35.346 tors. eta vs tors. theta energy: -68.228 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: 3, replica: 8 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -970.749430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.749430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.149430 (E_RNA) where: Base-Base interactions energy: -595.531 where: short stacking energy: -258.400 Base-Backbone interact. energy: -1.712 local terms energy: -252.905862 where: bonds (distance) C4'-P energy: -43.135 bonds (distance) P-C4' energy: -49.468 flat angles C4'-P-C4' energy: -55.953 flat angles P-C4'-P energy: -37.079 tors. eta vs tors. theta energy: -67.270 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: 4, replica: 3 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -989.744912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.744912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.944912 (E_RNA) where: Base-Base interactions energy: -597.906 where: short stacking energy: -242.226 Base-Backbone interact. energy: -0.255 local terms energy: -272.784489 where: bonds (distance) C4'-P energy: -53.104 bonds (distance) P-C4' energy: -49.467 flat angles C4'-P-C4' energy: -56.735 flat angles P-C4'-P energy: -38.591 tors. eta vs tors. theta energy: -74.887 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: 5, replica: 10 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -975.962065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.962065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.362065 (E_RNA) where: Base-Base interactions energy: -594.134 where: short stacking energy: -256.697 Base-Backbone interact. energy: -0.002 local terms energy: -261.226019 where: bonds (distance) C4'-P energy: -53.006 bonds (distance) P-C4' energy: -45.353 flat angles C4'-P-C4' energy: -54.213 flat angles P-C4'-P energy: -32.484 tors. eta vs tors. theta energy: -76.169 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: 6, replica: 4 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -844.667900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.667900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.467900 (E_RNA) where: Base-Base interactions energy: -493.506 where: short stacking energy: -221.105 Base-Backbone interact. energy: -1.786 local terms energy: -234.175933 where: bonds (distance) C4'-P energy: -44.419 bonds (distance) P-C4' energy: -45.230 flat angles C4'-P-C4' energy: -57.790 flat angles P-C4'-P energy: -35.416 tors. eta vs tors. theta energy: -51.321 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: 172 Temperature: 1.200000 Total energy: -806.680453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.680453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.880453 (E_RNA) where: Base-Base interactions energy: -504.517 where: short stacking energy: -207.236 Base-Backbone interact. energy: -0.437 local terms energy: -209.927129 where: bonds (distance) C4'-P energy: -40.143 bonds (distance) P-C4' energy: -38.626 flat angles C4'-P-C4' energy: -56.643 flat angles P-C4'-P energy: -24.762 tors. eta vs tors. theta energy: -49.753 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: 172 Temperature: 1.250000 Total energy: -850.579325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.579325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.579325 (E_RNA) where: Base-Base interactions energy: -501.061 where: short stacking energy: -197.090 Base-Backbone interact. energy: 0.331 local terms energy: -232.848889 where: bonds (distance) C4'-P energy: -50.025 bonds (distance) P-C4' energy: -43.350 flat angles C4'-P-C4' energy: -54.512 flat angles P-C4'-P energy: -35.984 tors. eta vs tors. theta energy: -48.978 Dist. restrs. and SS energy: -117.000 (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: 172 Temperature: 1.300000 Total energy: -666.296524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.296524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.896524 (E_RNA) where: Base-Base interactions energy: -355.436 where: short stacking energy: -145.448 Base-Backbone interact. energy: 0.583 local terms energy: -198.043662 where: bonds (distance) C4'-P energy: -53.698 bonds (distance) P-C4' energy: -47.091 flat angles C4'-P-C4' energy: -41.262 flat angles P-C4'-P energy: -30.916 tors. eta vs tors. theta energy: -25.076 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: 10, replica: 1 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -564.366071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.366071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.366071 (E_RNA) where: Base-Base interactions energy: -291.634 where: short stacking energy: -120.518 Base-Backbone interact. energy: -0.479 local terms energy: -182.252776 where: bonds (distance) C4'-P energy: -43.521 bonds (distance) P-C4' energy: -47.975 flat angles C4'-P-C4' energy: -44.398 flat angles P-C4'-P energy: -34.849 tors. eta vs tors. theta energy: -11.510 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: 1, replica: 7 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -1057.962471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.962471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.562471 (E_RNA) where: Base-Base interactions energy: -653.470 where: short stacking energy: -274.896 Base-Backbone interact. energy: 0.591 local terms energy: -282.682968 where: bonds (distance) C4'-P energy: -55.950 bonds (distance) P-C4' energy: -52.719 flat angles C4'-P-C4' energy: -57.699 flat angles P-C4'-P energy: -38.795 tors. eta vs tors. theta energy: -77.520 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: 2, replica: 2 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -1019.615289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.615289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.215289 (E_RNA) where: Base-Base interactions energy: -633.284 where: short stacking energy: -241.250 Base-Backbone interact. energy: -2.956 local terms energy: -269.975930 where: bonds (distance) C4'-P energy: -50.689 bonds (distance) P-C4' energy: -55.986 flat angles C4'-P-C4' energy: -62.642 flat angles P-C4'-P energy: -42.013 tors. eta vs tors. theta energy: -58.645 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: 3, replica: 8 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -991.671394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.671394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.271394 (E_RNA) where: Base-Base interactions energy: -597.592 where: short stacking energy: -251.653 Base-Backbone interact. energy: -2.530 local terms energy: -269.149286 where: bonds (distance) C4'-P energy: -56.996 bonds (distance) P-C4' energy: -40.075 flat angles C4'-P-C4' energy: -63.843 flat angles P-C4'-P energy: -31.970 tors. eta vs tors. theta energy: -76.266 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: 4, replica: 10 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -1009.473461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.473461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.073461 (E_RNA) where: Base-Base interactions energy: -603.972 where: short stacking energy: -261.225 Base-Backbone interact. energy: -3.932 local terms energy: -279.169479 where: bonds (distance) C4'-P energy: -48.321 bonds (distance) P-C4' energy: -51.084 flat angles C4'-P-C4' energy: -59.995 flat angles P-C4'-P energy: -38.050 tors. eta vs tors. theta energy: -81.720 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: 5, replica: 3 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -955.418550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.418550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.618550 (E_RNA) where: Base-Base interactions energy: -578.792 where: short stacking energy: -214.055 Base-Backbone interact. energy: -1.000 local terms energy: -256.825922 where: bonds (distance) C4'-P energy: -46.406 bonds (distance) P-C4' energy: -53.591 flat angles C4'-P-C4' energy: -58.486 flat angles P-C4'-P energy: -27.562 tors. eta vs tors. theta energy: -70.782 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: 6, replica: 4 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -863.015601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.015601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.215601 (E_RNA) where: Base-Base interactions energy: -484.093 where: short stacking energy: -205.514 Base-Backbone interact. energy: 0.073 local terms energy: -260.195225 where: bonds (distance) C4'-P energy: -52.638 bonds (distance) P-C4' energy: -61.649 flat angles C4'-P-C4' energy: -54.481 flat angles P-C4'-P energy: -36.331 tors. eta vs tors. theta energy: -55.096 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: 6 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -803.650363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.650363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.050363 (E_RNA) where: Base-Base interactions energy: -477.684 where: short stacking energy: -168.442 Base-Backbone interact. energy: -1.232 local terms energy: -231.134998 where: bonds (distance) C4'-P energy: -48.740 bonds (distance) P-C4' energy: -37.127 flat angles C4'-P-C4' energy: -61.233 flat angles P-C4'-P energy: -37.454 tors. eta vs tors. theta energy: -46.581 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: 8, replica: 9 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -826.490503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.490503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.090503 (E_RNA) where: Base-Base interactions energy: -478.927 where: short stacking energy: -183.810 Base-Backbone interact. energy: -1.745 local terms energy: -223.418113 where: bonds (distance) C4'-P energy: -47.227 bonds (distance) P-C4' energy: -51.204 flat angles C4'-P-C4' energy: -45.968 flat angles P-C4'-P energy: -33.511 tors. eta vs tors. theta energy: -45.509 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: 9, replica: 5 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -680.593581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.593581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.193581 (E_RNA) where: Base-Base interactions energy: -366.170 where: short stacking energy: -153.118 Base-Backbone interact. energy: 0.767 local terms energy: -192.789868 where: bonds (distance) C4'-P energy: -38.276 bonds (distance) P-C4' energy: -46.025 flat angles C4'-P-C4' energy: -41.269 flat angles P-C4'-P energy: -33.461 tors. eta vs tors. theta energy: -33.759 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: 10, replica: 1 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -556.240499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.240499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.640499 (E_RNA) where: Base-Base interactions energy: -296.775 where: short stacking energy: -132.019 Base-Backbone interact. energy: -0.699 local terms energy: -165.166553 where: bonds (distance) C4'-P energy: -36.293 bonds (distance) P-C4' energy: -41.035 flat angles C4'-P-C4' energy: -35.678 flat angles P-C4'-P energy: -28.386 tors. eta vs tors. theta energy: -23.774 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: 1, replica: 7 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -1043.915943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.915943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.115943 (E_RNA) where: Base-Base interactions energy: -643.727 where: short stacking energy: -286.958 Base-Backbone interact. energy: -1.224 local terms energy: -280.164450 where: bonds (distance) C4'-P energy: -52.648 bonds (distance) P-C4' energy: -54.306 flat angles C4'-P-C4' energy: -54.535 flat angles P-C4'-P energy: -37.496 tors. eta vs tors. theta energy: -81.180 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: 2, replica: 2 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -1025.893921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.893921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.493921 (E_RNA) where: Base-Base interactions energy: -625.780 where: short stacking energy: -258.982 Base-Backbone interact. energy: -1.141 local terms energy: -276.572510 where: bonds (distance) C4'-P energy: -48.902 bonds (distance) P-C4' energy: -46.346 flat angles C4'-P-C4' energy: -56.600 flat angles P-C4'-P energy: -45.390 tors. eta vs tors. theta energy: -79.334 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: 3, replica: 8 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -998.994978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.994978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.394978 (E_RNA) where: Base-Base interactions energy: -610.072 where: short stacking energy: -242.352 Base-Backbone interact. energy: -0.595 local terms energy: -267.727759 where: bonds (distance) C4'-P energy: -51.199 bonds (distance) P-C4' energy: -57.050 flat angles C4'-P-C4' energy: -52.712 flat angles P-C4'-P energy: -31.984 tors. eta vs tors. theta energy: -74.782 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: 4, replica: 10 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -981.212529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.212529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.212529 (E_RNA) where: Base-Base interactions energy: -581.479 where: short stacking energy: -247.805 Base-Backbone interact. energy: -1.573 local terms energy: -281.160607 where: bonds (distance) C4'-P energy: -56.060 bonds (distance) P-C4' energy: -55.416 flat angles C4'-P-C4' energy: -57.526 flat angles P-C4'-P energy: -36.946 tors. eta vs tors. theta energy: -75.212 Dist. restrs. and SS energy: -117.000 (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: 174 Temperature: 1.100000 Total energy: -908.815741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.815741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.215741 (E_RNA) where: Base-Base interactions energy: -532.228 where: short stacking energy: -220.938 Base-Backbone interact. energy: 1.660 local terms energy: -257.648046 where: bonds (distance) C4'-P energy: -47.616 bonds (distance) P-C4' energy: -50.849 flat angles C4'-P-C4' energy: -59.473 flat angles P-C4'-P energy: -38.386 tors. eta vs tors. theta energy: -61.325 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: 6, replica: 4 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -877.551245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.551245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.951245 (E_RNA) where: Base-Base interactions energy: -534.793 where: short stacking energy: -214.676 Base-Backbone interact. energy: -1.344 local terms energy: -220.814772 where: bonds (distance) C4'-P energy: -40.035 bonds (distance) P-C4' energy: -37.728 flat angles C4'-P-C4' energy: -48.408 flat angles P-C4'-P energy: -32.223 tors. eta vs tors. theta energy: -62.421 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: 7, replica: 6 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -830.382576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.382576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.582576 (E_RNA) where: Base-Base interactions energy: -507.575 where: short stacking energy: -204.834 Base-Backbone interact. energy: -0.822 local terms energy: -230.185737 where: bonds (distance) C4'-P energy: -45.780 bonds (distance) P-C4' energy: -42.436 flat angles C4'-P-C4' energy: -54.181 flat angles P-C4'-P energy: -35.797 tors. eta vs tors. theta energy: -51.991 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: 174 Temperature: 1.250000 Total energy: -812.498579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.498579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.498579 (E_RNA) where: Base-Base interactions energy: -484.322 where: short stacking energy: -194.958 Base-Backbone interact. energy: -0.539 local terms energy: -210.636924 where: bonds (distance) C4'-P energy: -33.846 bonds (distance) P-C4' energy: -61.753 flat angles C4'-P-C4' energy: -44.828 flat angles P-C4'-P energy: -21.440 tors. eta vs tors. theta energy: -48.770 Dist. restrs. and SS energy: -117.000 (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: 174 Temperature: 1.300000 Total energy: -678.549900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.549900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.749900 (E_RNA) where: Base-Base interactions energy: -372.976 where: short stacking energy: -160.784 Base-Backbone interact. energy: -2.439 local terms energy: -184.334276 where: bonds (distance) C4'-P energy: -40.502 bonds (distance) P-C4' energy: -48.381 flat angles C4'-P-C4' energy: -44.716 flat angles P-C4'-P energy: -27.221 tors. eta vs tors. theta energy: -23.514 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: 10, replica: 1 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -571.823531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.823531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.823531 (E_RNA) where: Base-Base interactions energy: -289.871 where: short stacking energy: -132.517 Base-Backbone interact. energy: -0.605 local terms energy: -191.347502 where: bonds (distance) C4'-P energy: -55.050 bonds (distance) P-C4' energy: -51.061 flat angles C4'-P-C4' energy: -47.665 flat angles P-C4'-P energy: -13.182 tors. eta vs tors. theta energy: -24.389 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: 1, replica: 7 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -1030.570830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.570830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.170830 (E_RNA) where: Base-Base interactions energy: -610.312 where: short stacking energy: -259.504 Base-Backbone interact. energy: -0.844 local terms energy: -297.015356 where: bonds (distance) C4'-P energy: -59.357 bonds (distance) P-C4' energy: -53.381 flat angles C4'-P-C4' energy: -60.828 flat angles P-C4'-P energy: -50.059 tors. eta vs tors. theta energy: -73.390 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: 2, replica: 8 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -1031.186923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.186923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.786923 (E_RNA) where: Base-Base interactions energy: -619.414 where: short stacking energy: -250.665 Base-Backbone interact. energy: -2.135 local terms energy: -287.238029 where: bonds (distance) C4'-P energy: -57.876 bonds (distance) P-C4' energy: -57.449 flat angles C4'-P-C4' energy: -56.992 flat angles P-C4'-P energy: -42.341 tors. eta vs tors. theta energy: -72.580 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: 3, replica: 2 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -1000.273240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.273240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.473240 (E_RNA) where: Base-Base interactions energy: -623.300 where: short stacking energy: -253.525 Base-Backbone interact. energy: -1.701 local terms energy: -256.473048 where: bonds (distance) C4'-P energy: -50.249 bonds (distance) P-C4' energy: -47.131 flat angles C4'-P-C4' energy: -58.722 flat angles P-C4'-P energy: -26.624 tors. eta vs tors. theta energy: -73.747 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: 4, replica: 10 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -990.983243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.983243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.183243 (E_RNA) where: Base-Base interactions energy: -575.860 where: short stacking energy: -248.999 Base-Backbone interact. energy: -1.835 local terms energy: -294.488539 where: bonds (distance) C4'-P energy: -60.032 bonds (distance) P-C4' energy: -53.140 flat angles C4'-P-C4' energy: -49.688 flat angles P-C4'-P energy: -47.801 tors. eta vs tors. theta energy: -83.828 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: 5, replica: 3 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -930.994869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.994869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.594869 (E_RNA) where: Base-Base interactions energy: -570.617 where: short stacking energy: -236.625 Base-Backbone interact. energy: -1.800 local terms energy: -236.177706 where: bonds (distance) C4'-P energy: -43.891 bonds (distance) P-C4' energy: -42.147 flat angles C4'-P-C4' energy: -53.494 flat angles P-C4'-P energy: -30.821 tors. eta vs tors. theta energy: -65.825 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: 6, replica: 4 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -849.350961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.350961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.750961 (E_RNA) where: Base-Base interactions energy: -496.148 where: short stacking energy: -209.267 Base-Backbone interact. energy: -1.153 local terms energy: -231.450334 where: bonds (distance) C4'-P energy: -44.841 bonds (distance) P-C4' energy: -50.503 flat angles C4'-P-C4' energy: -55.432 flat angles P-C4'-P energy: -31.689 tors. eta vs tors. theta energy: -48.985 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: 7, replica: 6 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -787.324817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.324817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.524817 (E_RNA) where: Base-Base interactions energy: -482.176 where: short stacking energy: -187.439 Base-Backbone interact. energy: -0.311 local terms energy: -213.037070 where: bonds (distance) C4'-P energy: -32.410 bonds (distance) P-C4' energy: -45.184 flat angles C4'-P-C4' energy: -58.138 flat angles P-C4'-P energy: -34.488 tors. eta vs tors. theta energy: -42.816 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: 175 Temperature: 1.250000 Total energy: -846.103610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.103610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.103610 (E_RNA) where: Base-Base interactions energy: -511.619 where: short stacking energy: -198.868 Base-Backbone interact. energy: -1.117 local terms energy: -216.368409 where: bonds (distance) C4'-P energy: -39.186 bonds (distance) P-C4' energy: -46.911 flat angles C4'-P-C4' energy: -47.104 flat angles P-C4'-P energy: -38.514 tors. eta vs tors. theta energy: -44.654 Dist. restrs. and SS energy: -117.000 (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: 175 Temperature: 1.300000 Total energy: -686.728209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.728209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.128209 (E_RNA) where: Base-Base interactions energy: -382.470 where: short stacking energy: -158.798 Base-Backbone interact. energy: -2.212 local terms energy: -181.446646 where: bonds (distance) C4'-P energy: -44.780 bonds (distance) P-C4' energy: -50.140 flat angles C4'-P-C4' energy: -41.363 flat angles P-C4'-P energy: -19.120 tors. eta vs tors. theta energy: -26.043 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: 10, replica: 1 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -552.780391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.780391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.980391 (E_RNA) where: Base-Base interactions energy: -288.540 where: short stacking energy: -128.332 Base-Backbone interact. energy: -0.921 local terms energy: -171.519215 where: bonds (distance) C4'-P energy: -49.208 bonds (distance) P-C4' energy: -36.827 flat angles C4'-P-C4' energy: -46.552 flat angles P-C4'-P energy: -17.351 tors. eta vs tors. theta energy: -21.581 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: 1, replica: 8 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -1042.364494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.364494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.964494 (E_RNA) where: Base-Base interactions energy: -632.802 where: short stacking energy: -265.139 Base-Backbone interact. energy: 0.679 local terms energy: -287.841272 where: bonds (distance) C4'-P energy: -55.851 bonds (distance) P-C4' energy: -62.339 flat angles C4'-P-C4' energy: -54.640 flat angles P-C4'-P energy: -38.697 tors. eta vs tors. theta energy: -76.314 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: 2, replica: 7 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -1021.259914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.259914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.859914 (E_RNA) where: Base-Base interactions energy: -618.127 where: short stacking energy: -258.515 Base-Backbone interact. energy: 1.636 local terms energy: -282.368203 where: bonds (distance) C4'-P energy: -57.396 bonds (distance) P-C4' energy: -52.002 flat angles C4'-P-C4' energy: -58.168 flat angles P-C4'-P energy: -37.721 tors. eta vs tors. theta energy: -77.080 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: 3, replica: 2 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -990.071934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.071934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.671934 (E_RNA) where: Base-Base interactions energy: -606.855 where: short stacking energy: -237.525 Base-Backbone interact. energy: -0.756 local terms energy: -260.060669 where: bonds (distance) C4'-P energy: -44.646 bonds (distance) P-C4' energy: -53.569 flat angles C4'-P-C4' energy: -55.836 flat angles P-C4'-P energy: -37.007 tors. eta vs tors. theta energy: -69.003 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: 4, replica: 10 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -974.442675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.442675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.442675 (E_RNA) where: Base-Base interactions energy: -578.022 where: short stacking energy: -241.536 Base-Backbone interact. energy: -1.197 local terms energy: -278.223907 where: bonds (distance) C4'-P energy: -50.198 bonds (distance) P-C4' energy: -57.602 flat angles C4'-P-C4' energy: -52.005 flat angles P-C4'-P energy: -37.307 tors. eta vs tors. theta energy: -81.111 Dist. restrs. and SS energy: -117.000 (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: 176 Temperature: 1.100000 Total energy: -942.472073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.472073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.072073 (E_RNA) where: Base-Base interactions energy: -561.689 where: short stacking energy: -249.245 Base-Backbone interact. energy: -1.375 local terms energy: -257.008226 where: bonds (distance) C4'-P energy: -48.882 bonds (distance) P-C4' energy: -49.063 flat angles C4'-P-C4' energy: -54.649 flat angles P-C4'-P energy: -41.593 tors. eta vs tors. theta energy: -62.821 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: 6, replica: 4 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -890.407998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.407998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.607998 (E_RNA) where: Base-Base interactions energy: -536.792 where: short stacking energy: -218.295 Base-Backbone interact. energy: -0.808 local terms energy: -234.007495 where: bonds (distance) C4'-P energy: -39.836 bonds (distance) P-C4' energy: -47.576 flat angles C4'-P-C4' energy: -49.662 flat angles P-C4'-P energy: -38.220 tors. eta vs tors. theta energy: -58.714 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: 9 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -849.509128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.509128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.709128 (E_RNA) where: Base-Base interactions energy: -494.892 where: short stacking energy: -210.008 Base-Backbone interact. energy: -2.639 local terms energy: -233.177184 where: bonds (distance) C4'-P energy: -53.807 bonds (distance) P-C4' energy: -53.546 flat angles C4'-P-C4' energy: -49.809 flat angles P-C4'-P energy: -31.568 tors. eta vs tors. theta energy: -44.448 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: 6 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -766.958894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.958894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.958894 (E_RNA) where: Base-Base interactions energy: -467.425 where: short stacking energy: -186.016 Base-Backbone interact. energy: 0.404 local terms energy: -209.937285 where: bonds (distance) C4'-P energy: -44.055 bonds (distance) P-C4' energy: -44.736 flat angles C4'-P-C4' energy: -53.816 flat angles P-C4'-P energy: -22.532 tors. eta vs tors. theta energy: -44.798 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: 9, replica: 5 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -679.287210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.287210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.887210 (E_RNA) where: Base-Base interactions energy: -379.386 where: short stacking energy: -158.910 Base-Backbone interact. energy: -1.560 local terms energy: -175.940607 where: bonds (distance) C4'-P energy: -50.416 bonds (distance) P-C4' energy: -28.831 flat angles C4'-P-C4' energy: -41.869 flat angles P-C4'-P energy: -23.855 tors. eta vs tors. theta energy: -30.971 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: 10, replica: 1 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -568.875449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.875449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.475449 (E_RNA) where: Base-Base interactions energy: -298.733 where: short stacking energy: -133.808 Base-Backbone interact. energy: 1.453 local terms energy: -176.195036 where: bonds (distance) C4'-P energy: -44.248 bonds (distance) P-C4' energy: -55.662 flat angles C4'-P-C4' energy: -36.138 flat angles P-C4'-P energy: -26.050 tors. eta vs tors. theta energy: -14.098 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: 8 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -1029.783107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.783107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.383107 (E_RNA) where: Base-Base interactions energy: -621.451 where: short stacking energy: -249.383 Base-Backbone interact. energy: -0.081 local terms energy: -285.851810 where: bonds (distance) C4'-P energy: -52.072 bonds (distance) P-C4' energy: -61.980 flat angles C4'-P-C4' energy: -50.501 flat angles P-C4'-P energy: -50.675 tors. eta vs tors. theta energy: -70.624 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: 2, replica: 7 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -1023.892093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.892093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.492093 (E_RNA) where: Base-Base interactions energy: -601.674 where: short stacking energy: -250.111 Base-Backbone interact. energy: 5.018 local terms energy: -304.835946 where: bonds (distance) C4'-P energy: -65.514 bonds (distance) P-C4' energy: -58.079 flat angles C4'-P-C4' energy: -65.283 flat angles P-C4'-P energy: -41.279 tors. eta vs tors. theta energy: -74.680 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: 3, replica: 2 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -987.339835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.339835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.739835 (E_RNA) where: Base-Base interactions energy: -615.472 where: short stacking energy: -236.644 Base-Backbone interact. energy: -0.298 local terms energy: -250.969348 where: bonds (distance) C4'-P energy: -48.273 bonds (distance) P-C4' energy: -50.040 flat angles C4'-P-C4' energy: -56.429 flat angles P-C4'-P energy: -30.880 tors. eta vs tors. theta energy: -65.347 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: 4, replica: 3 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -930.732416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.732416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.332416 (E_RNA) where: Base-Base interactions energy: -553.947 where: short stacking energy: -246.941 Base-Backbone interact. energy: -0.903 local terms energy: -253.483242 where: bonds (distance) C4'-P energy: -47.447 bonds (distance) P-C4' energy: -49.068 flat angles C4'-P-C4' energy: -58.118 flat angles P-C4'-P energy: -33.677 tors. eta vs tors. theta energy: -65.173 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: 5, replica: 10 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -953.023186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.023186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.623186 (E_RNA) where: Base-Base interactions energy: -576.180 where: short stacking energy: -235.309 Base-Backbone interact. energy: 0.962 local terms energy: -255.405071 where: bonds (distance) C4'-P energy: -55.387 bonds (distance) P-C4' energy: -47.259 flat angles C4'-P-C4' energy: -50.409 flat angles P-C4'-P energy: -31.580 tors. eta vs tors. theta energy: -70.770 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: 6, replica: 4 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -924.262692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.262692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.462692 (E_RNA) where: Base-Base interactions energy: -562.704 where: short stacking energy: -220.915 Base-Backbone interact. energy: -0.060 local terms energy: -242.699291 where: bonds (distance) C4'-P energy: -47.513 bonds (distance) P-C4' energy: -51.544 flat angles C4'-P-C4' energy: -52.223 flat angles P-C4'-P energy: -33.044 tors. eta vs tors. theta energy: -58.376 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: 9 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -866.256775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.256775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.256775 (E_RNA) where: Base-Base interactions energy: -507.349 where: short stacking energy: -220.235 Base-Backbone interact. energy: 1.305 local terms energy: -243.212687 where: bonds (distance) C4'-P energy: -42.934 bonds (distance) P-C4' energy: -41.350 flat angles C4'-P-C4' energy: -53.866 flat angles P-C4'-P energy: -40.704 tors. eta vs tors. theta energy: -64.358 Dist. restrs. and SS energy: -117.000 (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: 177 Temperature: 1.250000 Total energy: -747.234589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.234589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.234589 (E_RNA) where: Base-Base interactions energy: -447.572 where: short stacking energy: -186.382 Base-Backbone interact. energy: -0.756 local terms energy: -208.906193 where: bonds (distance) C4'-P energy: -35.029 bonds (distance) P-C4' energy: -51.224 flat angles C4'-P-C4' energy: -45.703 flat angles P-C4'-P energy: -32.703 tors. eta vs tors. theta energy: -44.248 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: 9, replica: 5 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -700.211460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.211460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.811460 (E_RNA) where: Base-Base interactions energy: -382.695 where: short stacking energy: -161.270 Base-Backbone interact. energy: -0.662 local terms energy: -194.454231 where: bonds (distance) C4'-P energy: -50.495 bonds (distance) P-C4' energy: -41.014 flat angles C4'-P-C4' energy: -43.858 flat angles P-C4'-P energy: -19.283 tors. eta vs tors. theta energy: -39.805 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: 10, replica: 1 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -580.710053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.710053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.710053 (E_RNA) where: Base-Base interactions energy: -288.341 where: short stacking energy: -124.363 Base-Backbone interact. energy: -1.308 local terms energy: -201.061181 where: bonds (distance) C4'-P energy: -47.615 bonds (distance) P-C4' energy: -47.399 flat angles C4'-P-C4' energy: -46.770 flat angles P-C4'-P energy: -33.597 tors. eta vs tors. theta energy: -25.681 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: 1, replica: 8 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -1056.179594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.179594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.579594 (E_RNA) where: Base-Base interactions energy: -641.298 where: short stacking energy: -253.922 Base-Backbone interact. energy: -1.865 local terms energy: -292.417200 where: bonds (distance) C4'-P energy: -54.695 bonds (distance) P-C4' energy: -50.606 flat angles C4'-P-C4' energy: -60.868 flat angles P-C4'-P energy: -46.647 tors. eta vs tors. theta energy: -79.600 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: 2, replica: 7 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -1032.859387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.859387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.459387 (E_RNA) where: Base-Base interactions energy: -611.333 where: short stacking energy: -253.240 Base-Backbone interact. energy: -0.398 local terms energy: -298.727889 where: bonds (distance) C4'-P energy: -62.298 bonds (distance) P-C4' energy: -49.967 flat angles C4'-P-C4' energy: -61.456 flat angles P-C4'-P energy: -38.746 tors. eta vs tors. theta energy: -86.261 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: 3, replica: 3 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -965.289949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.289949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.889949 (E_RNA) where: Base-Base interactions energy: -586.413 where: short stacking energy: -242.610 Base-Backbone interact. energy: 1.246 local terms energy: -257.722906 where: bonds (distance) C4'-P energy: -49.625 bonds (distance) P-C4' energy: -57.779 flat angles C4'-P-C4' energy: -60.068 flat angles P-C4'-P energy: -22.648 tors. eta vs tors. theta energy: -67.603 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: 4, replica: 2 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -967.082551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.082551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.282551 (E_RNA) where: Base-Base interactions energy: -602.302 where: short stacking energy: -245.348 Base-Backbone interact. energy: -2.080 local terms energy: -243.901011 where: bonds (distance) C4'-P energy: -53.072 bonds (distance) P-C4' energy: -50.527 flat angles C4'-P-C4' energy: -50.983 flat angles P-C4'-P energy: -27.166 tors. eta vs tors. theta energy: -62.153 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: 5, replica: 10 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -954.553905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.553905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.153905 (E_RNA) where: Base-Base interactions energy: -558.266 where: short stacking energy: -238.683 Base-Backbone interact. energy: -2.407 local terms energy: -271.481375 where: bonds (distance) C4'-P energy: -41.070 bonds (distance) P-C4' energy: -53.064 flat angles C4'-P-C4' energy: -54.157 flat angles P-C4'-P energy: -45.157 tors. eta vs tors. theta energy: -78.033 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: 6, replica: 4 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -899.335548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.335548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.935548 (E_RNA) where: Base-Base interactions energy: -533.121 where: short stacking energy: -212.920 Base-Backbone interact. energy: -0.287 local terms energy: -243.527302 where: bonds (distance) C4'-P energy: -42.846 bonds (distance) P-C4' energy: -49.553 flat angles C4'-P-C4' energy: -48.867 flat angles P-C4'-P energy: -38.720 tors. eta vs tors. theta energy: -63.542 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: 7, replica: 9 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -845.536383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.536383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.536383 (E_RNA) where: Base-Base interactions energy: -503.687 where: short stacking energy: -190.133 Base-Backbone interact. energy: 0.409 local terms energy: -225.257980 where: bonds (distance) C4'-P energy: -32.969 bonds (distance) P-C4' energy: -50.706 flat angles C4'-P-C4' energy: -47.500 flat angles P-C4'-P energy: -41.429 tors. eta vs tors. theta energy: -52.655 Dist. restrs. and SS energy: -117.000 (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: 178 Temperature: 1.250000 Total energy: -746.622330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.622330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.622330 (E_RNA) where: Base-Base interactions energy: -442.667 where: short stacking energy: -190.064 Base-Backbone interact. energy: -0.638 local terms energy: -213.317904 where: bonds (distance) C4'-P energy: -48.475 bonds (distance) P-C4' energy: -41.157 flat angles C4'-P-C4' energy: -50.770 flat angles P-C4'-P energy: -32.008 tors. eta vs tors. theta energy: -40.907 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: 9, replica: 5 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -688.804891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.804891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.204891 (E_RNA) where: Base-Base interactions energy: -367.589 where: short stacking energy: -158.561 Base-Backbone interact. energy: -0.336 local terms energy: -200.280430 where: bonds (distance) C4'-P energy: -36.259 bonds (distance) P-C4' energy: -50.972 flat angles C4'-P-C4' energy: -49.734 flat angles P-C4'-P energy: -30.751 tors. eta vs tors. theta energy: -32.564 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: 10, replica: 1 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -574.718773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.718773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.118773 (E_RNA) where: Base-Base interactions energy: -313.503 where: short stacking energy: -142.754 Base-Backbone interact. energy: 1.164 local terms energy: -177.779948 where: bonds (distance) C4'-P energy: -40.593 bonds (distance) P-C4' energy: -45.142 flat angles C4'-P-C4' energy: -46.679 flat angles P-C4'-P energy: -25.485 tors. eta vs tors. theta energy: -19.881 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: 1, replica: 8 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -1043.809669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.809669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.409669 (E_RNA) where: Base-Base interactions energy: -639.814 where: short stacking energy: -254.373 Base-Backbone interact. energy: -0.949 local terms energy: -280.646651 where: bonds (distance) C4'-P energy: -46.196 bonds (distance) P-C4' energy: -63.923 flat angles C4'-P-C4' energy: -63.900 flat angles P-C4'-P energy: -31.581 tors. eta vs tors. theta energy: -75.046 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: 2, replica: 7 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -1030.772632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.772632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.972632 (E_RNA) where: Base-Base interactions energy: -626.880 where: short stacking energy: -252.985 Base-Backbone interact. energy: -0.650 local terms energy: -284.442312 where: bonds (distance) C4'-P energy: -58.386 bonds (distance) P-C4' energy: -53.673 flat angles C4'-P-C4' energy: -57.876 flat angles P-C4'-P energy: -37.326 tors. eta vs tors. theta energy: -77.182 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: 3, replica: 3 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -980.086734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.086734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.486734 (E_RNA) where: Base-Base interactions energy: -589.855 where: short stacking energy: -244.616 Base-Backbone interact. energy: -1.038 local terms energy: -268.593404 where: bonds (distance) C4'-P energy: -47.657 bonds (distance) P-C4' energy: -57.034 flat angles C4'-P-C4' energy: -49.851 flat angles P-C4'-P energy: -42.206 tors. eta vs tors. theta energy: -71.846 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: 4, replica: 10 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -974.259350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.259350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.659350 (E_RNA) where: Base-Base interactions energy: -591.506 where: short stacking energy: -239.219 Base-Backbone interact. energy: 0.034 local terms energy: -262.187788 where: bonds (distance) C4'-P energy: -55.982 bonds (distance) P-C4' energy: -51.208 flat angles C4'-P-C4' energy: -46.783 flat angles P-C4'-P energy: -36.581 tors. eta vs tors. theta energy: -71.633 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: 5, replica: 2 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -967.972532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.972532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.572532 (E_RNA) where: Base-Base interactions energy: -606.230 where: short stacking energy: -242.999 Base-Backbone interact. energy: -2.121 local terms energy: -237.220754 where: bonds (distance) C4'-P energy: -36.047 bonds (distance) P-C4' energy: -45.047 flat angles C4'-P-C4' energy: -59.476 flat angles P-C4'-P energy: -34.370 tors. eta vs tors. theta energy: -62.280 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: 6, replica: 9 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -884.369966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.369966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.769966 (E_RNA) where: Base-Base interactions energy: -515.934 where: short stacking energy: -200.121 Base-Backbone interact. energy: -1.787 local terms energy: -246.049653 where: bonds (distance) C4'-P energy: -44.396 bonds (distance) P-C4' energy: -51.694 flat angles C4'-P-C4' energy: -51.816 flat angles P-C4'-P energy: -34.686 tors. eta vs tors. theta energy: -63.457 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: 7, replica: 4 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -873.592789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.592789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.192789 (E_RNA) where: Base-Base interactions energy: -530.169 where: short stacking energy: -216.595 Base-Backbone interact. energy: -0.558 local terms energy: -220.465638 where: bonds (distance) C4'-P energy: -52.176 bonds (distance) P-C4' energy: -35.825 flat angles C4'-P-C4' energy: -45.549 flat angles P-C4'-P energy: -31.265 tors. eta vs tors. theta energy: -55.652 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: 8, replica: 6 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -711.169162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.169162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.369162 (E_RNA) where: Base-Base interactions energy: -413.606 where: short stacking energy: -181.231 Base-Backbone interact. energy: 1.053 local terms energy: -206.816084 where: bonds (distance) C4'-P energy: -46.031 bonds (distance) P-C4' energy: -48.947 flat angles C4'-P-C4' energy: -38.370 flat angles P-C4'-P energy: -33.721 tors. eta vs tors. theta energy: -39.748 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: 5 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -711.310815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.310815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.710815 (E_RNA) where: Base-Base interactions energy: -385.079 where: short stacking energy: -146.766 Base-Backbone interact. energy: 2.436 local terms energy: -208.068048 where: bonds (distance) C4'-P energy: -44.521 bonds (distance) P-C4' energy: -52.675 flat angles C4'-P-C4' energy: -53.793 flat angles P-C4'-P energy: -30.888 tors. eta vs tors. theta energy: -26.191 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: 10, replica: 1 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -569.904155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.904155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.304155 (E_RNA) where: Base-Base interactions energy: -306.488 where: short stacking energy: -132.914 Base-Backbone interact. energy: 1.480 local terms energy: -171.295683 where: bonds (distance) C4'-P energy: -43.988 bonds (distance) P-C4' energy: -32.393 flat angles C4'-P-C4' energy: -50.840 flat angles P-C4'-P energy: -19.934 tors. eta vs tors. theta energy: -24.141 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: 1, replica: 7 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -1034.477125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.477125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.077125 (E_RNA) where: Base-Base interactions energy: -634.204 where: short stacking energy: -266.494 Base-Backbone interact. energy: -0.672 local terms energy: -277.201590 where: bonds (distance) C4'-P energy: -57.846 bonds (distance) P-C4' energy: -41.221 flat angles C4'-P-C4' energy: -60.702 flat angles P-C4'-P energy: -38.408 tors. eta vs tors. theta energy: -79.025 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: 2, replica: 8 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -1025.113482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.113482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.513482 (E_RNA) where: Base-Base interactions energy: -636.733 where: short stacking energy: -259.007 Base-Backbone interact. energy: -0.688 local terms energy: -267.092605 where: bonds (distance) C4'-P energy: -50.010 bonds (distance) P-C4' energy: -46.520 flat angles C4'-P-C4' energy: -58.462 flat angles P-C4'-P energy: -41.309 tors. eta vs tors. theta energy: -70.790 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: 3, replica: 10 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -1010.387816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.387816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.987816 (E_RNA) where: Base-Base interactions energy: -601.963 where: short stacking energy: -249.821 Base-Backbone interact. energy: -0.325 local terms energy: -285.699448 where: bonds (distance) C4'-P energy: -53.479 bonds (distance) P-C4' energy: -54.160 flat angles C4'-P-C4' energy: -63.543 flat angles P-C4'-P energy: -40.368 tors. eta vs tors. theta energy: -74.149 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: 4, replica: 3 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -963.779781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.779781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.379781 (E_RNA) where: Base-Base interactions energy: -570.199 where: short stacking energy: -235.767 Base-Backbone interact. energy: -0.173 local terms energy: -271.007849 where: bonds (distance) C4'-P energy: -49.764 bonds (distance) P-C4' energy: -60.810 flat angles C4'-P-C4' energy: -49.843 flat angles P-C4'-P energy: -35.772 tors. eta vs tors. theta energy: -74.819 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: 5, replica: 2 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -952.149422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.149422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.149422 (E_RNA) where: Base-Base interactions energy: -589.125 where: short stacking energy: -207.706 Base-Backbone interact. energy: -1.201 local terms energy: -244.823426 where: bonds (distance) C4'-P energy: -49.360 bonds (distance) P-C4' energy: -54.119 flat angles C4'-P-C4' energy: -49.255 flat angles P-C4'-P energy: -40.817 tors. eta vs tors. theta energy: -51.273 Dist. restrs. and SS energy: -117.000 (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: 180 Temperature: 1.150000 Total energy: -901.009722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.009722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.609722 (E_RNA) where: Base-Base interactions energy: -534.678 where: short stacking energy: -225.276 Base-Backbone interact. energy: 0.236 local terms energy: -244.167874 where: bonds (distance) C4'-P energy: -41.219 bonds (distance) P-C4' energy: -43.822 flat angles C4'-P-C4' energy: -59.385 flat angles P-C4'-P energy: -35.101 tors. eta vs tors. theta energy: -64.640 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: 7, replica: 4 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -822.071025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.071025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.071025 (E_RNA) where: Base-Base interactions energy: -487.397 where: short stacking energy: -192.314 Base-Backbone interact. energy: 3.528 local terms energy: -221.201643 where: bonds (distance) C4'-P energy: -44.036 bonds (distance) P-C4' energy: -44.733 flat angles C4'-P-C4' energy: -51.234 flat angles P-C4'-P energy: -36.409 tors. eta vs tors. theta energy: -44.790 Dist. restrs. and SS energy: -117.000 (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: 180 Temperature: 1.250000 Total energy: -716.176406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.176406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.376406 (E_RNA) where: Base-Base interactions energy: -430.516 where: short stacking energy: -174.377 Base-Backbone interact. energy: 1.313 local terms energy: -195.173758 where: bonds (distance) C4'-P energy: -42.138 bonds (distance) P-C4' energy: -41.595 flat angles C4'-P-C4' energy: -35.368 flat angles P-C4'-P energy: -30.741 tors. eta vs tors. theta energy: -45.332 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: 5 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -649.620396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.620396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.420396 (E_RNA) where: Base-Base interactions energy: -363.935 where: short stacking energy: -137.250 Base-Backbone interact. energy: 1.086 local terms energy: -171.571565 where: bonds (distance) C4'-P energy: -30.963 bonds (distance) P-C4' energy: -44.419 flat angles C4'-P-C4' energy: -41.250 flat angles P-C4'-P energy: -28.931 tors. eta vs tors. theta energy: -26.007 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: 10, replica: 1 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -582.444473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.444473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.244473 (E_RNA) where: Base-Base interactions energy: -304.341 where: short stacking energy: -140.339 Base-Backbone interact. energy: -1.100 local terms energy: -188.802782 where: bonds (distance) C4'-P energy: -38.393 bonds (distance) P-C4' energy: -49.934 flat angles C4'-P-C4' energy: -45.591 flat angles P-C4'-P energy: -23.824 tors. eta vs tors. theta energy: -31.061 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: 1, replica: 7 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -1056.857577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.857577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.457577 (E_RNA) where: Base-Base interactions energy: -627.221 where: short stacking energy: -253.417 Base-Backbone interact. energy: -3.870 local terms energy: -303.367255 where: bonds (distance) C4'-P energy: -50.391 bonds (distance) P-C4' energy: -63.827 flat angles C4'-P-C4' energy: -68.864 flat angles P-C4'-P energy: -41.497 tors. eta vs tors. theta energy: -78.789 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: 2, replica: 8 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -1020.930438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.930438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.330438 (E_RNA) where: Base-Base interactions energy: -621.726 where: short stacking energy: -243.617 Base-Backbone interact. energy: -1.263 local terms energy: -277.341421 where: bonds (distance) C4'-P energy: -53.814 bonds (distance) P-C4' energy: -51.890 flat angles C4'-P-C4' energy: -55.128 flat angles P-C4'-P energy: -48.302 tors. eta vs tors. theta energy: -68.207 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: 3, replica: 10 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -995.079144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.079144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.479144 (E_RNA) where: Base-Base interactions energy: -584.123 where: short stacking energy: -243.533 Base-Backbone interact. energy: -1.438 local terms energy: -288.917524 where: bonds (distance) C4'-P energy: -59.634 bonds (distance) P-C4' energy: -60.361 flat angles C4'-P-C4' energy: -50.033 flat angles P-C4'-P energy: -46.333 tors. eta vs tors. theta energy: -72.557 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: 4, replica: 2 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -946.202010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.202010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.602010 (E_RNA) where: Base-Base interactions energy: -569.535 where: short stacking energy: -237.244 Base-Backbone interact. energy: 0.678 local terms energy: -256.744921 where: bonds (distance) C4'-P energy: -43.531 bonds (distance) P-C4' energy: -55.654 flat angles C4'-P-C4' energy: -56.197 flat angles P-C4'-P energy: -36.047 tors. eta vs tors. theta energy: -65.316 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: 5, replica: 3 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -932.770836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.770836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.370836 (E_RNA) where: Base-Base interactions energy: -532.005 where: short stacking energy: -193.654 Base-Backbone interact. energy: -0.916 local terms energy: -277.449952 where: bonds (distance) C4'-P energy: -52.597 bonds (distance) P-C4' energy: -61.995 flat angles C4'-P-C4' energy: -57.051 flat angles P-C4'-P energy: -46.849 tors. eta vs tors. theta energy: -58.958 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: 6, replica: 4 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -897.929382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.929382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.129382 (E_RNA) where: Base-Base interactions energy: -534.727 where: short stacking energy: -219.486 Base-Backbone interact. energy: -1.684 local terms energy: -242.718306 where: bonds (distance) C4'-P energy: -40.052 bonds (distance) P-C4' energy: -57.362 flat angles C4'-P-C4' energy: -39.042 flat angles P-C4'-P energy: -41.470 tors. eta vs tors. theta energy: -64.793 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: 9 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -884.775438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.775438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.775438 (E_RNA) where: Base-Base interactions energy: -525.939 where: short stacking energy: -223.532 Base-Backbone interact. energy: -0.483 local terms energy: -241.353935 where: bonds (distance) C4'-P energy: -44.973 bonds (distance) P-C4' energy: -48.223 flat angles C4'-P-C4' energy: -55.506 flat angles P-C4'-P energy: -34.495 tors. eta vs tors. theta energy: -58.158 Dist. restrs. and SS energy: -117.000 (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: 181 Temperature: 1.250000 Total energy: -675.968392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.968392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.368392 (E_RNA) where: Base-Base interactions energy: -395.579 where: short stacking energy: -148.715 Base-Backbone interact. energy: -0.603 local terms energy: -186.185619 where: bonds (distance) C4'-P energy: -44.877 bonds (distance) P-C4' energy: -41.948 flat angles C4'-P-C4' energy: -39.825 flat angles P-C4'-P energy: -28.557 tors. eta vs tors. theta energy: -30.978 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: 9, replica: 5 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -654.816106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.816106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.416106 (E_RNA) where: Base-Base interactions energy: -348.121 where: short stacking energy: -146.476 Base-Backbone interact. energy: -0.377 local terms energy: -192.918252 where: bonds (distance) C4'-P energy: -39.879 bonds (distance) P-C4' energy: -49.481 flat angles C4'-P-C4' energy: -50.832 flat angles P-C4'-P energy: -32.148 tors. eta vs tors. theta energy: -20.578 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: 10, replica: 1 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -557.718895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.718895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.918895 (E_RNA) where: Base-Base interactions energy: -312.149 where: short stacking energy: -116.877 Base-Backbone interact. energy: -1.614 local terms energy: -152.156057 where: bonds (distance) C4'-P energy: -33.146 bonds (distance) P-C4' energy: -27.764 flat angles C4'-P-C4' energy: -52.089 flat angles P-C4'-P energy: -28.973 tors. eta vs tors. theta energy: -10.184 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: 1, replica: 8 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -1049.323160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.323160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.923160 (E_RNA) where: Base-Base interactions energy: -622.421 where: short stacking energy: -270.435 Base-Backbone interact. energy: -1.452 local terms energy: -303.049992 where: bonds (distance) C4'-P energy: -59.610 bonds (distance) P-C4' energy: -59.683 flat angles C4'-P-C4' energy: -63.111 flat angles P-C4'-P energy: -44.038 tors. eta vs tors. theta energy: -76.608 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: 2, replica: 7 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -1056.413227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.413227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.813227 (E_RNA) where: Base-Base interactions energy: -648.419 where: short stacking energy: -274.898 Base-Backbone interact. energy: -1.454 local terms energy: -285.940719 where: bonds (distance) C4'-P energy: -55.670 bonds (distance) P-C4' energy: -47.342 flat angles C4'-P-C4' energy: -61.449 flat angles P-C4'-P energy: -43.291 tors. eta vs tors. theta energy: -78.188 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: 3, replica: 10 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -991.002832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.002832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.402832 (E_RNA) where: Base-Base interactions energy: -604.944 where: short stacking energy: -255.597 Base-Backbone interact. energy: -1.687 local terms energy: -263.771461 where: bonds (distance) C4'-P energy: -52.094 bonds (distance) P-C4' energy: -46.555 flat angles C4'-P-C4' energy: -55.423 flat angles P-C4'-P energy: -34.215 tors. eta vs tors. theta energy: -75.485 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: 4, replica: 2 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -927.198430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.198430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.198430 (E_RNA) where: Base-Base interactions energy: -547.973 where: short stacking energy: -230.838 Base-Backbone interact. energy: 0.264 local terms energy: -262.489720 where: bonds (distance) C4'-P energy: -47.462 bonds (distance) P-C4' energy: -55.692 flat angles C4'-P-C4' energy: -56.310 flat angles P-C4'-P energy: -42.540 tors. eta vs tors. theta energy: -60.486 Dist. restrs. and SS energy: -117.000 (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: 182 Temperature: 1.100000 Total energy: -941.693889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.693889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.293889 (E_RNA) where: Base-Base interactions energy: -542.828 where: short stacking energy: -232.549 Base-Backbone interact. energy: 3.835 local terms energy: -280.300719 where: bonds (distance) C4'-P energy: -51.712 bonds (distance) P-C4' energy: -57.181 flat angles C4'-P-C4' energy: -59.553 flat angles P-C4'-P energy: -39.433 tors. eta vs tors. theta energy: -72.421 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: 6, replica: 4 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -927.846747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.846747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.046747 (E_RNA) where: Base-Base interactions energy: -584.614 where: short stacking energy: -248.222 Base-Backbone interact. energy: -0.950 local terms energy: -223.482432 where: bonds (distance) C4'-P energy: -45.177 bonds (distance) P-C4' energy: -27.865 flat angles C4'-P-C4' energy: -62.871 flat angles P-C4'-P energy: -19.792 tors. eta vs tors. theta energy: -67.777 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: 9 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -852.279174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.279174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.679174 (E_RNA) where: Base-Base interactions energy: -488.366 where: short stacking energy: -214.132 Base-Backbone interact. energy: 0.521 local terms energy: -243.833837 where: bonds (distance) C4'-P energy: -46.730 bonds (distance) P-C4' energy: -45.342 flat angles C4'-P-C4' energy: -53.548 flat angles P-C4'-P energy: -32.189 tors. eta vs tors. theta energy: -66.025 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: 6 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -720.959464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.959464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.159465 (E_RNA) where: Base-Base interactions energy: -433.626 where: short stacking energy: -172.144 Base-Backbone interact. energy: -0.881 local terms energy: -194.652821 where: bonds (distance) C4'-P energy: -39.781 bonds (distance) P-C4' energy: -50.994 flat angles C4'-P-C4' energy: -45.658 flat angles P-C4'-P energy: -24.643 tors. eta vs tors. theta energy: -33.578 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: 5 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -640.540511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.540511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.740511 (E_RNA) where: Base-Base interactions energy: -357.836 where: short stacking energy: -139.230 Base-Backbone interact. energy: -2.146 local terms energy: -170.759032 where: bonds (distance) C4'-P energy: -38.854 bonds (distance) P-C4' energy: -41.486 flat angles C4'-P-C4' energy: -46.051 flat angles P-C4'-P energy: -24.046 tors. eta vs tors. theta energy: -20.323 Dist. restrs. and SS energy: -109.800 (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: 182 Temperature: 1.350000 Total energy: -583.983758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.983758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.583758 (E_RNA) where: Base-Base interactions energy: -292.703 where: short stacking energy: -138.290 Base-Backbone interact. energy: 1.486 local terms energy: -206.366594 where: bonds (distance) C4'-P energy: -47.050 bonds (distance) P-C4' energy: -54.669 flat angles C4'-P-C4' energy: -54.094 flat angles P-C4'-P energy: -22.532 tors. eta vs tors. theta energy: -28.021 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: 8 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -1045.305196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.305196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.905196 (E_RNA) where: Base-Base interactions energy: -637.020 where: short stacking energy: -272.965 Base-Backbone interact. energy: 0.289 local terms energy: -286.173752 where: bonds (distance) C4'-P energy: -49.835 bonds (distance) P-C4' energy: -53.094 flat angles C4'-P-C4' energy: -64.594 flat angles P-C4'-P energy: -39.489 tors. eta vs tors. theta energy: -79.162 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: 2, replica: 7 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -1042.922416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.922416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.322416 (E_RNA) where: Base-Base interactions energy: -638.498 where: short stacking energy: -268.510 Base-Backbone interact. energy: 0.350 local terms energy: -284.174497 where: bonds (distance) C4'-P energy: -54.162 bonds (distance) P-C4' energy: -50.708 flat angles C4'-P-C4' energy: -59.636 flat angles P-C4'-P energy: -36.440 tors. eta vs tors. theta energy: -83.228 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: 3, replica: 10 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -1014.171024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.171024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.771024 (E_RNA) where: Base-Base interactions energy: -616.981 where: short stacking energy: -266.598 Base-Backbone interact. energy: -1.289 local terms energy: -273.501041 where: bonds (distance) C4'-P energy: -48.734 bonds (distance) P-C4' energy: -57.146 flat angles C4'-P-C4' energy: -56.505 flat angles P-C4'-P energy: -37.216 tors. eta vs tors. theta energy: -73.899 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: 4, replica: 2 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -947.434976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.434976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.834976 (E_RNA) where: Base-Base interactions energy: -556.774 where: short stacking energy: -237.751 Base-Backbone interact. energy: -1.416 local terms energy: -268.644988 where: bonds (distance) C4'-P energy: -49.843 bonds (distance) P-C4' energy: -57.566 flat angles C4'-P-C4' energy: -59.056 flat angles P-C4'-P energy: -39.953 tors. eta vs tors. theta energy: -62.226 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: 5, replica: 3 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -935.607925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.607925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.807925 (E_RNA) where: Base-Base interactions energy: -563.931 where: short stacking energy: -238.237 Base-Backbone interact. energy: 0.091 local terms energy: -252.968709 where: bonds (distance) C4'-P energy: -41.581 bonds (distance) P-C4' energy: -52.606 flat angles C4'-P-C4' energy: -51.137 flat angles P-C4'-P energy: -41.628 tors. eta vs tors. theta energy: -66.017 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: 6, replica: 4 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -935.207549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.207549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.607549 (E_RNA) where: Base-Base interactions energy: -564.255 where: short stacking energy: -218.929 Base-Backbone interact. energy: -0.026 local terms energy: -250.326607 where: bonds (distance) C4'-P energy: -52.527 bonds (distance) P-C4' energy: -50.675 flat angles C4'-P-C4' energy: -54.041 flat angles P-C4'-P energy: -28.894 tors. eta vs tors. theta energy: -64.190 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: 7, replica: 9 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -850.887695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.887695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.487695 (E_RNA) where: Base-Base interactions energy: -491.857 where: short stacking energy: -217.605 Base-Backbone interact. energy: -0.010 local terms energy: -236.620918 where: bonds (distance) C4'-P energy: -41.046 bonds (distance) P-C4' energy: -45.748 flat angles C4'-P-C4' energy: -57.175 flat angles P-C4'-P energy: -30.784 tors. eta vs tors. theta energy: -61.868 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: 8, replica: 6 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -702.503203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.503203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.303203 (E_RNA) where: Base-Base interactions energy: -417.581 where: short stacking energy: -165.841 Base-Backbone interact. energy: -0.713 local terms energy: -196.008727 where: bonds (distance) C4'-P energy: -34.838 bonds (distance) P-C4' energy: -44.621 flat angles C4'-P-C4' energy: -57.081 flat angles P-C4'-P energy: -22.692 tors. eta vs tors. theta energy: -36.776 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: 9, replica: 5 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -638.817150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.817150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.817150 (E_RNA) where: Base-Base interactions energy: -341.269 where: short stacking energy: -146.449 Base-Backbone interact. energy: -0.961 local terms energy: -188.587099 where: bonds (distance) C4'-P energy: -44.963 bonds (distance) P-C4' energy: -48.792 flat angles C4'-P-C4' energy: -38.472 flat angles P-C4'-P energy: -29.366 tors. eta vs tors. theta energy: -26.994 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: 10, replica: 1 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -567.831900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.831900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.831900 (E_RNA) where: Base-Base interactions energy: -328.169 where: short stacking energy: -132.810 Base-Backbone interact. energy: 1.519 local terms energy: -160.181721 where: bonds (distance) C4'-P energy: -31.236 bonds (distance) P-C4' energy: -47.911 flat angles C4'-P-C4' energy: -45.941 flat angles P-C4'-P energy: -25.868 tors. eta vs tors. theta energy: -9.227 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: 7 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -1065.234064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.234064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.634064 (E_RNA) where: Base-Base interactions energy: -650.419 where: short stacking energy: -281.626 Base-Backbone interact. energy: -1.637 local terms energy: -292.578479 where: bonds (distance) C4'-P energy: -45.067 bonds (distance) P-C4' energy: -57.927 flat angles C4'-P-C4' energy: -62.143 flat angles P-C4'-P energy: -41.371 tors. eta vs tors. theta energy: -86.070 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: 2, replica: 8 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -1020.784322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.784322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.384322 (E_RNA) where: Base-Base interactions energy: -612.515 where: short stacking energy: -260.995 Base-Backbone interact. energy: -0.633 local terms energy: -285.236092 where: bonds (distance) C4'-P energy: -48.521 bonds (distance) P-C4' energy: -56.917 flat angles C4'-P-C4' energy: -59.896 flat angles P-C4'-P energy: -42.532 tors. eta vs tors. theta energy: -77.370 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: 3, replica: 10 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -1007.208600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.208600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.208600 (E_RNA) where: Base-Base interactions energy: -603.509 where: short stacking energy: -246.249 Base-Backbone interact. energy: -0.723 local terms energy: -285.976943 where: bonds (distance) C4'-P energy: -50.188 bonds (distance) P-C4' energy: -61.548 flat angles C4'-P-C4' energy: -60.955 flat angles P-C4'-P energy: -40.298 tors. eta vs tors. theta energy: -72.988 Dist. restrs. and SS energy: -117.000 (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: 184 Temperature: 1.050000 Total energy: -955.170057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.170057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.770057 (E_RNA) where: Base-Base interactions energy: -570.092 where: short stacking energy: -250.006 Base-Backbone interact. energy: -1.736 local terms energy: -260.941691 where: bonds (distance) C4'-P energy: -44.090 bonds (distance) P-C4' energy: -46.221 flat angles C4'-P-C4' energy: -58.106 flat angles P-C4'-P energy: -40.326 tors. eta vs tors. theta energy: -72.199 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: 5, replica: 3 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -928.267843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.267843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.667843 (E_RNA) where: Base-Base interactions energy: -557.567 where: short stacking energy: -228.011 Base-Backbone interact. energy: -0.510 local terms energy: -249.590610 where: bonds (distance) C4'-P energy: -48.836 bonds (distance) P-C4' energy: -49.522 flat angles C4'-P-C4' energy: -51.648 flat angles P-C4'-P energy: -37.077 tors. eta vs tors. theta energy: -62.507 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: 6, replica: 4 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -899.261226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.261226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.661226 (E_RNA) where: Base-Base interactions energy: -531.583 where: short stacking energy: -214.343 Base-Backbone interact. energy: 0.150 local terms energy: -256.227863 where: bonds (distance) C4'-P energy: -45.394 bonds (distance) P-C4' energy: -52.533 flat angles C4'-P-C4' energy: -55.157 flat angles P-C4'-P energy: -37.553 tors. eta vs tors. theta energy: -65.591 Dist. restrs. and SS energy: -111.600 (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: 184 Temperature: 1.200000 Total energy: -822.297768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.297768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.297768 (E_RNA) where: Base-Base interactions energy: -478.561 where: short stacking energy: -198.263 Base-Backbone interact. energy: -0.563 local terms energy: -226.173645 where: bonds (distance) C4'-P energy: -42.000 bonds (distance) P-C4' energy: -44.636 flat angles C4'-P-C4' energy: -56.680 flat angles P-C4'-P energy: -30.865 tors. eta vs tors. theta energy: -51.992 Dist. restrs. and SS energy: -117.000 (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: 184 Temperature: 1.250000 Total energy: -741.048793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.048793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.448793 (E_RNA) where: Base-Base interactions energy: -413.348 where: short stacking energy: -173.875 Base-Backbone interact. energy: -2.112 local terms energy: -231.988979 where: bonds (distance) C4'-P energy: -50.691 bonds (distance) P-C4' energy: -51.705 flat angles C4'-P-C4' energy: -53.554 flat angles P-C4'-P energy: -38.333 tors. eta vs tors. theta energy: -37.707 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: 9, replica: 5 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -679.225860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.225860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.025860 (E_RNA) where: Base-Base interactions energy: -397.642 where: short stacking energy: -172.813 Base-Backbone interact. energy: -0.169 local terms energy: -166.213904 where: bonds (distance) C4'-P energy: -41.079 bonds (distance) P-C4' energy: -44.873 flat angles C4'-P-C4' energy: -33.133 flat angles P-C4'-P energy: -18.902 tors. eta vs tors. theta energy: -28.227 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: 10, replica: 1 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -559.304119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.304119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.704119 (E_RNA) where: Base-Base interactions energy: -309.195 where: short stacking energy: -118.336 Base-Backbone interact. energy: -0.749 local terms energy: -155.760243 where: bonds (distance) C4'-P energy: -36.097 bonds (distance) P-C4' energy: -49.651 flat angles C4'-P-C4' energy: -42.618 flat angles P-C4'-P energy: -16.263 tors. eta vs tors. theta energy: -11.131 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: 1, replica: 7 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -1064.099059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.099059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.299059 (E_RNA) where: Base-Base interactions energy: -646.636 where: short stacking energy: -276.973 Base-Backbone interact. energy: -3.423 local terms energy: -295.240091 where: bonds (distance) C4'-P energy: -56.690 bonds (distance) P-C4' energy: -58.375 flat angles C4'-P-C4' energy: -60.383 flat angles P-C4'-P energy: -41.481 tors. eta vs tors. theta energy: -78.310 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: 2, replica: 10 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -1012.110748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.110748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.510748 (E_RNA) where: Base-Base interactions energy: -614.756 where: short stacking energy: -261.481 Base-Backbone interact. energy: 1.100 local terms energy: -277.855033 where: bonds (distance) C4'-P energy: -44.599 bonds (distance) P-C4' energy: -52.246 flat angles C4'-P-C4' energy: -58.810 flat angles P-C4'-P energy: -43.342 tors. eta vs tors. theta energy: -78.858 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: 3, replica: 8 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -991.686722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.686722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.286722 (E_RNA) where: Base-Base interactions energy: -597.478 where: short stacking energy: -239.197 Base-Backbone interact. energy: -0.324 local terms energy: -271.483864 where: bonds (distance) C4'-P energy: -56.114 bonds (distance) P-C4' energy: -50.223 flat angles C4'-P-C4' energy: -59.981 flat angles P-C4'-P energy: -36.724 tors. eta vs tors. theta energy: -68.442 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: 4, replica: 3 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -964.571377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.571377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.571377 (E_RNA) where: Base-Base interactions energy: -573.156 where: short stacking energy: -238.819 Base-Backbone interact. energy: -1.155 local terms energy: -273.260434 where: bonds (distance) C4'-P energy: -45.287 bonds (distance) P-C4' energy: -52.952 flat angles C4'-P-C4' energy: -59.038 flat angles P-C4'-P energy: -43.369 tors. eta vs tors. theta energy: -72.614 Dist. restrs. and SS energy: -117.000 (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: 185 Temperature: 1.100000 Total energy: -922.562905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.562905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.162905 (E_RNA) where: Base-Base interactions energy: -561.224 where: short stacking energy: -219.821 Base-Backbone interact. energy: -1.497 local terms energy: -237.442053 where: bonds (distance) C4'-P energy: -40.545 bonds (distance) P-C4' energy: -42.039 flat angles C4'-P-C4' energy: -59.479 flat angles P-C4'-P energy: -37.295 tors. eta vs tors. theta energy: -58.084 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: 6, replica: 4 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -899.219441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.219441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.819441 (E_RNA) where: Base-Base interactions energy: -532.886 where: short stacking energy: -211.737 Base-Backbone interact. energy: 0.138 local terms energy: -253.071619 where: bonds (distance) C4'-P energy: -42.649 bonds (distance) P-C4' energy: -52.067 flat angles C4'-P-C4' energy: -54.005 flat angles P-C4'-P energy: -38.365 tors. eta vs tors. theta energy: -65.986 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: 7, replica: 9 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -838.461979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.461979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.661979 (E_RNA) where: Base-Base interactions energy: -506.036 where: short stacking energy: -199.303 Base-Backbone interact. energy: 0.379 local terms energy: -214.005181 where: bonds (distance) C4'-P energy: -47.207 bonds (distance) P-C4' energy: -45.456 flat angles C4'-P-C4' energy: -42.679 flat angles P-C4'-P energy: -26.250 tors. eta vs tors. theta energy: -52.413 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: 6 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -708.729683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.729683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.129683 (E_RNA) where: Base-Base interactions energy: -411.894 where: short stacking energy: -173.354 Base-Backbone interact. energy: -0.812 local terms energy: -202.423460 where: bonds (distance) C4'-P energy: -51.039 bonds (distance) P-C4' energy: -43.551 flat angles C4'-P-C4' energy: -44.265 flat angles P-C4'-P energy: -30.283 tors. eta vs tors. theta energy: -33.285 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: 9, replica: 5 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -686.865909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.865909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.265909 (E_RNA) where: Base-Base interactions energy: -382.451 where: short stacking energy: -156.066 Base-Backbone interact. energy: 0.093 local terms energy: -183.908146 where: bonds (distance) C4'-P energy: -38.337 bonds (distance) P-C4' energy: -38.447 flat angles C4'-P-C4' energy: -53.272 flat angles P-C4'-P energy: -25.604 tors. eta vs tors. theta energy: -28.249 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: 10, replica: 1 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -565.902996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.902996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.102996 (E_RNA) where: Base-Base interactions energy: -293.840 where: short stacking energy: -134.569 Base-Backbone interact. energy: -0.560 local terms energy: -179.703325 where: bonds (distance) C4'-P energy: -44.611 bonds (distance) P-C4' energy: -46.016 flat angles C4'-P-C4' energy: -47.039 flat angles P-C4'-P energy: -25.631 tors. eta vs tors. theta energy: -16.407 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: 1, replica: 7 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -1056.432185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.432185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.032185 (E_RNA) where: Base-Base interactions energy: -643.210 where: short stacking energy: -268.095 Base-Backbone interact. energy: -1.272 local terms energy: -289.549537 where: bonds (distance) C4'-P energy: -57.570 bonds (distance) P-C4' energy: -54.371 flat angles C4'-P-C4' energy: -59.567 flat angles P-C4'-P energy: -43.700 tors. eta vs tors. theta energy: -74.343 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: 2, replica: 10 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -1018.092229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.092229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.692229 (E_RNA) where: Base-Base interactions energy: -613.506 where: short stacking energy: -261.290 Base-Backbone interact. energy: -0.727 local terms energy: -281.459447 where: bonds (distance) C4'-P energy: -41.580 bonds (distance) P-C4' energy: -48.963 flat angles C4'-P-C4' energy: -60.369 flat angles P-C4'-P energy: -52.808 tors. eta vs tors. theta energy: -77.739 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: 3, replica: 8 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -994.724635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.724635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.324635 (E_RNA) where: Base-Base interactions energy: -590.654 where: short stacking energy: -230.142 Base-Backbone interact. energy: -0.978 local terms energy: -280.693163 where: bonds (distance) C4'-P energy: -57.308 bonds (distance) P-C4' energy: -54.770 flat angles C4'-P-C4' energy: -57.130 flat angles P-C4'-P energy: -36.434 tors. eta vs tors. theta energy: -75.050 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: 4, replica: 3 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -958.838940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.838940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.438940 (E_RNA) where: Base-Base interactions energy: -564.365 where: short stacking energy: -237.519 Base-Backbone interact. energy: -0.984 local terms energy: -271.090241 where: bonds (distance) C4'-P energy: -54.074 bonds (distance) P-C4' energy: -57.445 flat angles C4'-P-C4' energy: -53.926 flat angles P-C4'-P energy: -36.546 tors. eta vs tors. theta energy: -69.100 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: 5, replica: 4 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -944.218994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.218994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.418994 (E_RNA) where: Base-Base interactions energy: -565.944 where: short stacking energy: -231.431 Base-Backbone interact. energy: 0.412 local terms energy: -259.886729 where: bonds (distance) C4'-P energy: -46.601 bonds (distance) P-C4' energy: -48.299 flat angles C4'-P-C4' energy: -51.408 flat angles P-C4'-P energy: -39.862 tors. eta vs tors. theta energy: -73.716 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: 6, replica: 2 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -906.733915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.733915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.333915 (E_RNA) where: Base-Base interactions energy: -558.694 where: short stacking energy: -224.348 Base-Backbone interact. energy: 1.223 local terms energy: -226.862658 where: bonds (distance) C4'-P energy: -30.966 bonds (distance) P-C4' energy: -58.436 flat angles C4'-P-C4' energy: -51.481 flat angles P-C4'-P energy: -30.965 tors. eta vs tors. theta energy: -55.014 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: 7, replica: 9 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -838.578047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.578047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.978047 (E_RNA) where: Base-Base interactions energy: -498.983 where: short stacking energy: -206.604 Base-Backbone interact. energy: -1.441 local terms energy: -217.554218 where: bonds (distance) C4'-P energy: -42.728 bonds (distance) P-C4' energy: -44.785 flat angles C4'-P-C4' energy: -42.030 flat angles P-C4'-P energy: -37.855 tors. eta vs tors. theta energy: -50.156 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: 6 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -695.218837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.218837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.418837 (E_RNA) where: Base-Base interactions energy: -419.848 where: short stacking energy: -172.655 Base-Backbone interact. energy: -0.935 local terms energy: -182.635859 where: bonds (distance) C4'-P energy: -31.923 bonds (distance) P-C4' energy: -38.460 flat angles C4'-P-C4' energy: -52.109 flat angles P-C4'-P energy: -22.915 tors. eta vs tors. theta energy: -37.227 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: 5 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -695.260039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.260039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.660039 (E_RNA) where: Base-Base interactions energy: -372.912 where: short stacking energy: -150.386 Base-Backbone interact. energy: 0.927 local terms energy: -202.675312 where: bonds (distance) C4'-P energy: -43.406 bonds (distance) P-C4' energy: -47.698 flat angles C4'-P-C4' energy: -42.906 flat angles P-C4'-P energy: -31.413 tors. eta vs tors. theta energy: -37.252 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: 10, replica: 1 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -546.766441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.766441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.966441 (E_RNA) where: Base-Base interactions energy: -285.614 where: short stacking energy: -127.137 Base-Backbone interact. energy: 0.743 local terms energy: -170.096112 where: bonds (distance) C4'-P energy: -47.672 bonds (distance) P-C4' energy: -39.692 flat angles C4'-P-C4' energy: -46.303 flat angles P-C4'-P energy: -25.193 tors. eta vs tors. theta energy: -11.235 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: 1, replica: 7 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -1052.305336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.305336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.705336 (E_RNA) where: Base-Base interactions energy: -654.690 where: short stacking energy: -255.773 Base-Backbone interact. energy: -1.643 local terms energy: -275.373227 where: bonds (distance) C4'-P energy: -56.963 bonds (distance) P-C4' energy: -51.380 flat angles C4'-P-C4' energy: -62.693 flat angles P-C4'-P energy: -31.972 tors. eta vs tors. theta energy: -72.365 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: 2, replica: 8 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -1012.719385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.719385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.719385 (E_RNA) where: Base-Base interactions energy: -613.277 where: short stacking energy: -251.906 Base-Backbone interact. energy: -1.222 local terms energy: -281.220082 where: bonds (distance) C4'-P energy: -51.100 bonds (distance) P-C4' energy: -55.808 flat angles C4'-P-C4' energy: -56.547 flat angles P-C4'-P energy: -43.405 tors. eta vs tors. theta energy: -74.360 Dist. restrs. and SS energy: -117.000 (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: 187 Temperature: 1.000000 Total energy: -996.244697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.244697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.644697 (E_RNA) where: Base-Base interactions energy: -597.050 where: short stacking energy: -234.679 Base-Backbone interact. energy: -0.648 local terms energy: -277.946403 where: bonds (distance) C4'-P energy: -56.628 bonds (distance) P-C4' energy: -57.790 flat angles C4'-P-C4' energy: -53.531 flat angles P-C4'-P energy: -34.773 tors. eta vs tors. theta energy: -75.224 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: 4, replica: 4 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -978.954555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.954555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.554555 (E_RNA) where: Base-Base interactions energy: -597.115 where: short stacking energy: -250.607 Base-Backbone interact. energy: 1.866 local terms energy: -261.305272 where: bonds (distance) C4'-P energy: -41.893 bonds (distance) P-C4' energy: -50.046 flat angles C4'-P-C4' energy: -58.975 flat angles P-C4'-P energy: -31.357 tors. eta vs tors. theta energy: -79.034 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: 5, replica: 3 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -924.710445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.710445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.310445 (E_RNA) where: Base-Base interactions energy: -538.677 where: short stacking energy: -219.249 Base-Backbone interact. energy: -1.228 local terms energy: -262.405464 where: bonds (distance) C4'-P energy: -51.919 bonds (distance) P-C4' energy: -50.579 flat angles C4'-P-C4' energy: -54.719 flat angles P-C4'-P energy: -40.749 tors. eta vs tors. theta energy: -64.440 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: 6, replica: 2 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -886.324545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.324545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.724545 (E_RNA) where: Base-Base interactions energy: -540.498 where: short stacking energy: -205.572 Base-Backbone interact. energy: -1.162 local terms energy: -224.064202 where: bonds (distance) C4'-P energy: -43.802 bonds (distance) P-C4' energy: -45.801 flat angles C4'-P-C4' energy: -49.172 flat angles P-C4'-P energy: -35.500 tors. eta vs tors. theta energy: -49.789 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: 7, replica: 9 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -840.949002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.949002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.349002 (E_RNA) where: Base-Base interactions energy: -489.307 where: short stacking energy: -216.280 Base-Backbone interact. energy: 0.919 local terms energy: -231.961376 where: bonds (distance) C4'-P energy: -51.248 bonds (distance) P-C4' energy: -48.247 flat angles C4'-P-C4' energy: -52.188 flat angles P-C4'-P energy: -22.265 tors. eta vs tors. theta energy: -58.014 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: 5 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -748.245062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.245062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.445062 (E_RNA) where: Base-Base interactions energy: -420.081 where: short stacking energy: -198.220 Base-Backbone interact. energy: -0.386 local terms energy: -208.978583 where: bonds (distance) C4'-P energy: -42.514 bonds (distance) P-C4' energy: -41.382 flat angles C4'-P-C4' energy: -51.485 flat angles P-C4'-P energy: -27.903 tors. eta vs tors. theta energy: -45.695 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: 9, replica: 6 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -687.778274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.778274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.178274 (E_RNA) where: Base-Base interactions energy: -412.891 where: short stacking energy: -164.476 Base-Backbone interact. energy: -0.369 local terms energy: -180.918078 where: bonds (distance) C4'-P energy: -43.342 bonds (distance) P-C4' energy: -34.524 flat angles C4'-P-C4' energy: -47.890 flat angles P-C4'-P energy: -24.756 tors. eta vs tors. theta energy: -30.406 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: 1 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -558.544219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.544219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.544219 (E_RNA) where: Base-Base interactions energy: -291.590 where: short stacking energy: -116.087 Base-Backbone interact. energy: -0.689 local terms energy: -176.265585 where: bonds (distance) C4'-P energy: -39.379 bonds (distance) P-C4' energy: -43.651 flat angles C4'-P-C4' energy: -42.714 flat angles P-C4'-P energy: -33.779 tors. eta vs tors. theta energy: -16.743 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: 1, replica: 7 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -1066.455745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.455745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.055745 (E_RNA) where: Base-Base interactions energy: -653.128 where: short stacking energy: -268.474 Base-Backbone interact. energy: -2.396 local terms energy: -288.531319 where: bonds (distance) C4'-P energy: -60.636 bonds (distance) P-C4' energy: -54.294 flat angles C4'-P-C4' energy: -63.970 flat angles P-C4'-P energy: -36.722 tors. eta vs tors. theta energy: -72.908 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: 2, replica: 8 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -1007.620725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.620725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.220725 (E_RNA) where: Base-Base interactions energy: -601.022 where: short stacking energy: -246.326 Base-Backbone interact. energy: -1.301 local terms energy: -282.898103 where: bonds (distance) C4'-P energy: -54.588 bonds (distance) P-C4' energy: -55.339 flat angles C4'-P-C4' energy: -61.467 flat angles P-C4'-P energy: -38.892 tors. eta vs tors. theta energy: -72.613 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: 3, replica: 10 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -1009.904629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.904629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.504629 (E_RNA) where: Base-Base interactions energy: -609.124 where: short stacking energy: -259.706 Base-Backbone interact. energy: -1.313 local terms energy: -277.068565 where: bonds (distance) C4'-P energy: -51.350 bonds (distance) P-C4' energy: -52.056 flat angles C4'-P-C4' energy: -61.603 flat angles P-C4'-P energy: -39.021 tors. eta vs tors. theta energy: -73.039 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: 4, replica: 4 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -977.257257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.257257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.857257 (E_RNA) where: Base-Base interactions energy: -599.934 where: short stacking energy: -250.243 Base-Backbone interact. energy: -0.372 local terms energy: -254.551661 where: bonds (distance) C4'-P energy: -43.845 bonds (distance) P-C4' energy: -50.868 flat angles C4'-P-C4' energy: -52.424 flat angles P-C4'-P energy: -40.928 tors. eta vs tors. theta energy: -66.487 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: 5, replica: 3 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -921.949413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.949413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.349413 (E_RNA) where: Base-Base interactions energy: -544.709 where: short stacking energy: -211.462 Base-Backbone interact. energy: -1.669 local terms energy: -254.971358 where: bonds (distance) C4'-P energy: -53.509 bonds (distance) P-C4' energy: -47.547 flat angles C4'-P-C4' energy: -45.877 flat angles P-C4'-P energy: -40.946 tors. eta vs tors. theta energy: -67.092 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: 6, replica: 2 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -895.212181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.212181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.412181 (E_RNA) where: Base-Base interactions energy: -548.351 where: short stacking energy: -198.965 Base-Backbone interact. energy: -2.022 local terms energy: -226.039273 where: bonds (distance) C4'-P energy: -54.285 bonds (distance) P-C4' energy: -39.682 flat angles C4'-P-C4' energy: -55.136 flat angles P-C4'-P energy: -27.007 tors. eta vs tors. theta energy: -49.929 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: 9 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -849.578510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.578510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.178510 (E_RNA) where: Base-Base interactions energy: -489.495 where: short stacking energy: -185.158 Base-Backbone interact. energy: -1.951 local terms energy: -235.732095 where: bonds (distance) C4'-P energy: -55.634 bonds (distance) P-C4' energy: -56.216 flat angles C4'-P-C4' energy: -48.500 flat angles P-C4'-P energy: -31.763 tors. eta vs tors. theta energy: -43.618 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: 8, replica: 5 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -771.023786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.023786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.023786 (E_RNA) where: Base-Base interactions energy: -446.367 where: short stacking energy: -192.781 Base-Backbone interact. energy: 0.636 local terms energy: -208.292687 where: bonds (distance) C4'-P energy: -44.436 bonds (distance) P-C4' energy: -52.296 flat angles C4'-P-C4' energy: -45.313 flat angles P-C4'-P energy: -22.945 tors. eta vs tors. theta energy: -43.303 Dist. restrs. and SS energy: -117.000 (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: 188 Temperature: 1.300000 Total energy: -697.900060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.900060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.100060 (E_RNA) where: Base-Base interactions energy: -405.461 where: short stacking energy: -175.749 Base-Backbone interact. energy: -1.051 local terms energy: -199.587821 where: bonds (distance) C4'-P energy: -45.136 bonds (distance) P-C4' energy: -38.379 flat angles C4'-P-C4' energy: -51.839 flat angles P-C4'-P energy: -28.606 tors. eta vs tors. theta energy: -35.628 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: 10, replica: 1 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -572.375283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.375283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.775283 (E_RNA) where: Base-Base interactions energy: -304.706 where: short stacking energy: -135.153 Base-Backbone interact. energy: -0.309 local terms energy: -173.760420 where: bonds (distance) C4'-P energy: -35.009 bonds (distance) P-C4' energy: -44.856 flat angles C4'-P-C4' energy: -46.894 flat angles P-C4'-P energy: -25.103 tors. eta vs tors. theta energy: -21.898 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: 1, replica: 7 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -1065.068913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.068913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.468913 (E_RNA) where: Base-Base interactions energy: -659.907 where: short stacking energy: -270.014 Base-Backbone interact. energy: -0.235 local terms energy: -284.326400 where: bonds (distance) C4'-P energy: -52.519 bonds (distance) P-C4' energy: -52.698 flat angles C4'-P-C4' energy: -63.821 flat angles P-C4'-P energy: -40.357 tors. eta vs tors. theta energy: -74.932 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: 2, replica: 10 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -1029.306086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.306086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.506086 (E_RNA) where: Base-Base interactions energy: -634.653 where: short stacking energy: -260.864 Base-Backbone interact. energy: -0.187 local terms energy: -275.665697 where: bonds (distance) C4'-P energy: -51.659 bonds (distance) P-C4' energy: -55.556 flat angles C4'-P-C4' energy: -61.433 flat angles P-C4'-P energy: -31.504 tors. eta vs tors. theta energy: -75.515 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: 3, replica: 8 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -999.149220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.149220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.749220 (E_RNA) where: Base-Base interactions energy: -602.662 where: short stacking energy: -243.447 Base-Backbone interact. energy: -2.217 local terms energy: -271.870367 where: bonds (distance) C4'-P energy: -44.831 bonds (distance) P-C4' energy: -57.856 flat angles C4'-P-C4' energy: -62.205 flat angles P-C4'-P energy: -43.623 tors. eta vs tors. theta energy: -63.355 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: 4, replica: 3 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -966.292101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.292101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.892101 (E_RNA) where: Base-Base interactions energy: -569.110 where: short stacking energy: -242.685 Base-Backbone interact. energy: -0.787 local terms energy: -273.995570 where: bonds (distance) C4'-P energy: -51.167 bonds (distance) P-C4' energy: -58.221 flat angles C4'-P-C4' energy: -60.150 flat angles P-C4'-P energy: -36.707 tors. eta vs tors. theta energy: -67.750 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: 5, replica: 4 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -964.200821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.200821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.600821 (E_RNA) where: Base-Base interactions energy: -579.259 where: short stacking energy: -235.645 Base-Backbone interact. energy: -1.068 local terms energy: -263.274296 where: bonds (distance) C4'-P energy: -46.051 bonds (distance) P-C4' energy: -62.574 flat angles C4'-P-C4' energy: -56.367 flat angles P-C4'-P energy: -33.663 tors. eta vs tors. theta energy: -64.619 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: 6, replica: 9 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -892.714872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.714872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.314872 (E_RNA) where: Base-Base interactions energy: -531.010 where: short stacking energy: -224.627 Base-Backbone interact. energy: -0.356 local terms energy: -238.948979 where: bonds (distance) C4'-P energy: -45.735 bonds (distance) P-C4' energy: -44.078 flat angles C4'-P-C4' energy: -53.039 flat angles P-C4'-P energy: -35.919 tors. eta vs tors. theta energy: -60.178 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: 7, replica: 2 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -864.594622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.594622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.394622 (E_RNA) where: Base-Base interactions energy: -526.750 where: short stacking energy: -201.472 Base-Backbone interact. energy: 0.256 local terms energy: -222.900954 where: bonds (distance) C4'-P energy: -40.951 bonds (distance) P-C4' energy: -43.125 flat angles C4'-P-C4' energy: -50.671 flat angles P-C4'-P energy: -34.102 tors. eta vs tors. theta energy: -54.052 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: 8, replica: 5 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -760.037432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.037432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.637432 (E_RNA) where: Base-Base interactions energy: -451.899 where: short stacking energy: -181.293 Base-Backbone interact. energy: 2.488 local terms energy: -188.226146 where: bonds (distance) C4'-P energy: -36.997 bonds (distance) P-C4' energy: -38.176 flat angles C4'-P-C4' energy: -42.610 flat angles P-C4'-P energy: -28.403 tors. eta vs tors. theta energy: -42.040 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: 9, replica: 6 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -666.569881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.569881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.969881 (E_RNA) where: Base-Base interactions energy: -382.089 where: short stacking energy: -153.591 Base-Backbone interact. energy: -1.313 local terms energy: -189.568103 where: bonds (distance) C4'-P energy: -33.666 bonds (distance) P-C4' energy: -46.365 flat angles C4'-P-C4' energy: -47.758 flat angles P-C4'-P energy: -32.949 tors. eta vs tors. theta energy: -28.830 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: 1 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -550.838222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.838222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.838222 (E_RNA) where: Base-Base interactions energy: -284.262 where: short stacking energy: -118.158 Base-Backbone interact. energy: -0.891 local terms energy: -175.685145 where: bonds (distance) C4'-P energy: -47.967 bonds (distance) P-C4' energy: -49.257 flat angles C4'-P-C4' energy: -31.524 flat angles P-C4'-P energy: -27.442 tors. eta vs tors. theta energy: -19.494 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: 1, replica: 7 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -1079.538069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.538069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.138069 (E_RNA) where: Base-Base interactions energy: -660.912 where: short stacking energy: -272.001 Base-Backbone interact. energy: -1.161 local terms energy: -295.064569 where: bonds (distance) C4'-P energy: -46.733 bonds (distance) P-C4' energy: -60.967 flat angles C4'-P-C4' energy: -60.782 flat angles P-C4'-P energy: -47.302 tors. eta vs tors. theta energy: -79.280 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: 2, replica: 10 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -1002.762909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.762909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.362909 (E_RNA) where: Base-Base interactions energy: -596.874 where: short stacking energy: -232.729 Base-Backbone interact. energy: -1.878 local terms energy: -281.610158 where: bonds (distance) C4'-P energy: -52.744 bonds (distance) P-C4' energy: -58.071 flat angles C4'-P-C4' energy: -62.330 flat angles P-C4'-P energy: -36.926 tors. eta vs tors. theta energy: -71.540 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: 3, replica: 8 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -1001.133907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.133907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.733907 (E_RNA) where: Base-Base interactions energy: -617.798 where: short stacking energy: -253.237 Base-Backbone interact. energy: -0.502 local terms energy: -260.434496 where: bonds (distance) C4'-P energy: -47.907 bonds (distance) P-C4' energy: -54.771 flat angles C4'-P-C4' energy: -52.821 flat angles P-C4'-P energy: -34.518 tors. eta vs tors. theta energy: -70.417 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: 4, replica: 3 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -960.416564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.416564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.816564 (E_RNA) where: Base-Base interactions energy: -567.939 where: short stacking energy: -239.158 Base-Backbone interact. energy: -1.158 local terms energy: -270.719526 where: bonds (distance) C4'-P energy: -46.493 bonds (distance) P-C4' energy: -51.236 flat angles C4'-P-C4' energy: -64.396 flat angles P-C4'-P energy: -44.130 tors. eta vs tors. theta energy: -64.464 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: 5, replica: 9 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -922.703782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.703782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.303782 (E_RNA) where: Base-Base interactions energy: -545.679 where: short stacking energy: -226.364 Base-Backbone interact. energy: -0.531 local terms energy: -254.093794 where: bonds (distance) C4'-P energy: -46.931 bonds (distance) P-C4' energy: -51.247 flat angles C4'-P-C4' energy: -58.219 flat angles P-C4'-P energy: -35.744 tors. eta vs tors. theta energy: -61.953 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: 6, replica: 4 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -900.167093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.167093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.367093 (E_RNA) where: Base-Base interactions energy: -540.728 where: short stacking energy: -220.765 Base-Backbone interact. energy: -0.680 local terms energy: -239.959728 where: bonds (distance) C4'-P energy: -43.291 bonds (distance) P-C4' energy: -43.377 flat angles C4'-P-C4' energy: -56.341 flat angles P-C4'-P energy: -40.885 tors. eta vs tors. theta energy: -56.066 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: 2 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -846.783172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.783172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.183172 (E_RNA) where: Base-Base interactions energy: -486.815 where: short stacking energy: -199.433 Base-Backbone interact. energy: -0.759 local terms energy: -238.608817 where: bonds (distance) C4'-P energy: -44.915 bonds (distance) P-C4' energy: -54.054 flat angles C4'-P-C4' energy: -52.041 flat angles P-C4'-P energy: -34.588 tors. eta vs tors. theta energy: -53.010 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: 5 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -702.068423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.068423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.068423 (E_RNA) where: Base-Base interactions energy: -378.431 where: short stacking energy: -161.852 Base-Backbone interact. energy: 0.536 local terms energy: -207.172943 where: bonds (distance) C4'-P energy: -36.412 bonds (distance) P-C4' energy: -50.638 flat angles C4'-P-C4' energy: -52.510 flat angles P-C4'-P energy: -32.308 tors. eta vs tors. theta energy: -35.304 Dist. restrs. and SS energy: -117.000 (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: 190 Temperature: 1.300000 Total energy: -676.585337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.585337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.585337 (E_RNA) where: Base-Base interactions energy: -386.336 where: short stacking energy: -159.713 Base-Backbone interact. energy: -0.980 local terms energy: -199.269544 where: bonds (distance) C4'-P energy: -47.478 bonds (distance) P-C4' energy: -50.748 flat angles C4'-P-C4' energy: -40.578 flat angles P-C4'-P energy: -32.127 tors. eta vs tors. theta energy: -28.339 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: 10, replica: 1 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -543.149288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.149288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.349288 (E_RNA) where: Base-Base interactions energy: -285.724 where: short stacking energy: -116.934 Base-Backbone interact. energy: -0.971 local terms energy: -164.654400 where: bonds (distance) C4'-P energy: -43.281 bonds (distance) P-C4' energy: -46.698 flat angles C4'-P-C4' energy: -36.995 flat angles P-C4'-P energy: -20.616 tors. eta vs tors. theta energy: -17.063 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: 1, replica: 7 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -1063.761837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.761837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.161837 (E_RNA) where: Base-Base interactions energy: -649.075 where: short stacking energy: -263.855 Base-Backbone interact. energy: -0.202 local terms energy: -293.884333 where: bonds (distance) C4'-P energy: -56.974 bonds (distance) P-C4' energy: -57.392 flat angles C4'-P-C4' energy: -60.129 flat angles P-C4'-P energy: -42.542 tors. eta vs tors. theta energy: -76.848 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: 2, replica: 10 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -1010.499844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.499844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.099844 (E_RNA) where: Base-Base interactions energy: -603.935 where: short stacking energy: -243.972 Base-Backbone interact. energy: -1.055 local terms energy: -283.110702 where: bonds (distance) C4'-P energy: -54.057 bonds (distance) P-C4' energy: -51.878 flat angles C4'-P-C4' energy: -57.906 flat angles P-C4'-P energy: -45.597 tors. eta vs tors. theta energy: -73.672 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: 3, replica: 8 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -988.011343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.011343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.411343 (E_RNA) where: Base-Base interactions energy: -572.878 where: short stacking energy: -236.590 Base-Backbone interact. energy: -1.107 local terms energy: -293.426294 where: bonds (distance) C4'-P energy: -54.446 bonds (distance) P-C4' energy: -62.281 flat angles C4'-P-C4' energy: -57.974 flat angles P-C4'-P energy: -48.258 tors. eta vs tors. theta energy: -70.467 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: 4, replica: 3 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -946.610157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.610157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.210157 (E_RNA) where: Base-Base interactions energy: -558.926 where: short stacking energy: -230.799 Base-Backbone interact. energy: -1.671 local terms energy: -263.612732 where: bonds (distance) C4'-P energy: -54.024 bonds (distance) P-C4' energy: -54.796 flat angles C4'-P-C4' energy: -45.631 flat angles P-C4'-P energy: -40.152 tors. eta vs tors. theta energy: -69.011 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: 5, replica: 9 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -897.407355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.407355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.607355 (E_RNA) where: Base-Base interactions energy: -527.094 where: short stacking energy: -209.091 Base-Backbone interact. energy: 2.298 local terms energy: -253.811363 where: bonds (distance) C4'-P energy: -49.979 bonds (distance) P-C4' energy: -54.617 flat angles C4'-P-C4' energy: -57.429 flat angles P-C4'-P energy: -32.642 tors. eta vs tors. theta energy: -59.145 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: 6, replica: 4 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -922.427886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.427886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.027886 (E_RNA) where: Base-Base interactions energy: -552.760 where: short stacking energy: -240.058 Base-Backbone interact. energy: -0.713 local terms energy: -246.555272 where: bonds (distance) C4'-P energy: -42.492 bonds (distance) P-C4' energy: -43.589 flat angles C4'-P-C4' energy: -51.032 flat angles P-C4'-P energy: -38.380 tors. eta vs tors. theta energy: -71.062 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: 7, replica: 2 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -899.221263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.221263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.221263 (E_RNA) where: Base-Base interactions energy: -536.020 where: short stacking energy: -219.526 Base-Backbone interact. energy: -1.305 local terms energy: -244.896730 where: bonds (distance) C4'-P energy: -49.740 bonds (distance) P-C4' energy: -52.008 flat angles C4'-P-C4' energy: -50.545 flat angles P-C4'-P energy: -35.442 tors. eta vs tors. theta energy: -57.162 Dist. restrs. and SS energy: -117.000 (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: 191 Temperature: 1.250000 Total energy: -708.669458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.669458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.069458 (E_RNA) where: Base-Base interactions energy: -403.727 where: short stacking energy: -157.790 Base-Backbone interact. energy: -0.667 local terms energy: -210.675738 where: bonds (distance) C4'-P energy: -54.616 bonds (distance) P-C4' energy: -52.277 flat angles C4'-P-C4' energy: -51.097 flat angles P-C4'-P energy: -21.044 tors. eta vs tors. theta energy: -31.641 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: 9, replica: 5 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -701.995568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.995568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.795568 (E_RNA) where: Base-Base interactions energy: -382.376 where: short stacking energy: -167.601 Base-Backbone interact. energy: -3.555 local terms energy: -200.864496 where: bonds (distance) C4'-P energy: -47.782 bonds (distance) P-C4' energy: -45.411 flat angles C4'-P-C4' energy: -36.704 flat angles P-C4'-P energy: -28.150 tors. eta vs tors. theta energy: -42.818 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: 10, replica: 1 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -549.634121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.634121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.834121 (E_RNA) where: Base-Base interactions energy: -266.034 where: short stacking energy: -127.692 Base-Backbone interact. energy: -1.188 local terms energy: -199.611888 where: bonds (distance) C4'-P energy: -50.164 bonds (distance) P-C4' energy: -53.305 flat angles C4'-P-C4' energy: -41.755 flat angles P-C4'-P energy: -32.203 tors. eta vs tors. theta energy: -22.186 Dist. restrs. and SS energy: -82.800 (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: 192 Temperature: 0.900000 Total energy: -1034.951735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.951735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.351735 (E_RNA) where: Base-Base interactions energy: -612.892 where: short stacking energy: -253.648 Base-Backbone interact. energy: -1.830 local terms energy: -299.630448 where: bonds (distance) C4'-P energy: -55.217 bonds (distance) P-C4' energy: -63.961 flat angles C4'-P-C4' energy: -61.870 flat angles P-C4'-P energy: -41.687 tors. eta vs tors. theta energy: -76.896 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: 2, replica: 7 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -1052.811309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.811309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.411309 (E_RNA) where: Base-Base interactions energy: -643.990 where: short stacking energy: -260.943 Base-Backbone interact. energy: 0.431 local terms energy: -286.852697 where: bonds (distance) C4'-P energy: -56.733 bonds (distance) P-C4' energy: -53.910 flat angles C4'-P-C4' energy: -58.378 flat angles P-C4'-P energy: -38.109 tors. eta vs tors. theta energy: -79.723 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: 3, replica: 8 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -987.390049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.390049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.590049 (E_RNA) where: Base-Base interactions energy: -581.111 where: short stacking energy: -248.043 Base-Backbone interact. energy: 0.341 local terms energy: -287.819922 where: bonds (distance) C4'-P energy: -53.883 bonds (distance) P-C4' energy: -57.734 flat angles C4'-P-C4' energy: -56.031 flat angles P-C4'-P energy: -42.643 tors. eta vs tors. theta energy: -77.528 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: 4, replica: 3 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -947.195311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.195311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.595311 (E_RNA) where: Base-Base interactions energy: -561.064 where: short stacking energy: -221.680 Base-Backbone interact. energy: -0.163 local terms energy: -265.368688 where: bonds (distance) C4'-P energy: -53.915 bonds (distance) P-C4' energy: -55.079 flat angles C4'-P-C4' energy: -61.553 flat angles P-C4'-P energy: -32.548 tors. eta vs tors. theta energy: -62.273 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: 5, replica: 9 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -899.469705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.469705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.069705 (E_RNA) where: Base-Base interactions energy: -528.628 where: short stacking energy: -218.692 Base-Backbone interact. energy: 0.567 local terms energy: -249.008716 where: bonds (distance) C4'-P energy: -49.030 bonds (distance) P-C4' energy: -46.243 flat angles C4'-P-C4' energy: -59.561 flat angles P-C4'-P energy: -35.350 tors. eta vs tors. theta energy: -58.824 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: 6, replica: 4 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -889.154535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.154535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.554535 (E_RNA) where: Base-Base interactions energy: -536.558 where: short stacking energy: -225.091 Base-Backbone interact. energy: 1.548 local terms energy: -233.544454 where: bonds (distance) C4'-P energy: -41.766 bonds (distance) P-C4' energy: -48.695 flat angles C4'-P-C4' energy: -49.829 flat angles P-C4'-P energy: -35.717 tors. eta vs tors. theta energy: -57.537 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: 7, replica: 2 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -883.162816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.162816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.162816 (E_RNA) where: Base-Base interactions energy: -522.146 where: short stacking energy: -226.194 Base-Backbone interact. energy: -0.040 local terms energy: -243.976882 where: bonds (distance) C4'-P energy: -55.033 bonds (distance) P-C4' energy: -44.280 flat angles C4'-P-C4' energy: -52.563 flat angles P-C4'-P energy: -28.083 tors. eta vs tors. theta energy: -64.019 Dist. restrs. and SS energy: -117.000 (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: 192 Temperature: 1.250000 Total energy: -699.618401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.618401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.018401 (E_RNA) where: Base-Base interactions energy: -413.184 where: short stacking energy: -175.077 Base-Backbone interact. energy: -1.096 local terms energy: -191.738216 where: bonds (distance) C4'-P energy: -50.096 bonds (distance) P-C4' energy: -42.939 flat angles C4'-P-C4' energy: -43.953 flat angles P-C4'-P energy: -25.868 tors. eta vs tors. theta energy: -28.881 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: 9, replica: 5 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -709.203615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.203615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.603615 (E_RNA) where: Base-Base interactions energy: -390.067 where: short stacking energy: -147.435 Base-Backbone interact. energy: 1.469 local terms energy: -200.005209 where: bonds (distance) C4'-P energy: -50.902 bonds (distance) P-C4' energy: -53.409 flat angles C4'-P-C4' energy: -36.107 flat angles P-C4'-P energy: -34.625 tors. eta vs tors. theta energy: -24.962 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: 10, replica: 1 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -561.177552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.177552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.777552 (E_RNA) where: Base-Base interactions energy: -306.548 where: short stacking energy: -142.577 Base-Backbone interact. energy: -0.590 local terms energy: -167.640065 where: bonds (distance) C4'-P energy: -40.401 bonds (distance) P-C4' energy: -47.192 flat angles C4'-P-C4' energy: -41.856 flat angles P-C4'-P energy: -19.726 tors. eta vs tors. theta energy: -18.465 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: 10 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -1019.361230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.361230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.961230 (E_RNA) where: Base-Base interactions energy: -607.963 where: short stacking energy: -248.248 Base-Backbone interact. energy: -0.644 local terms energy: -288.354211 where: bonds (distance) C4'-P energy: -52.903 bonds (distance) P-C4' energy: -56.477 flat angles C4'-P-C4' energy: -56.415 flat angles P-C4'-P energy: -37.310 tors. eta vs tors. theta energy: -85.250 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: 2, replica: 7 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -1056.410276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.410276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.010276 (E_RNA) where: Base-Base interactions energy: -633.994 where: short stacking energy: -257.949 Base-Backbone interact. energy: -2.256 local terms energy: -297.760639 where: bonds (distance) C4'-P energy: -59.876 bonds (distance) P-C4' energy: -56.660 flat angles C4'-P-C4' energy: -63.926 flat angles P-C4'-P energy: -40.665 tors. eta vs tors. theta energy: -76.633 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: 3, replica: 8 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -996.383006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.383006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.983006 (E_RNA) where: Base-Base interactions energy: -605.095 where: short stacking energy: -263.272 Base-Backbone interact. energy: -0.493 local terms energy: -268.394486 where: bonds (distance) C4'-P energy: -55.399 bonds (distance) P-C4' energy: -42.121 flat angles C4'-P-C4' energy: -56.252 flat angles P-C4'-P energy: -40.732 tors. eta vs tors. theta energy: -73.891 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: 4, replica: 3 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -975.537565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.537565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.137565 (E_RNA) where: Base-Base interactions energy: -591.515 where: short stacking energy: -220.913 Base-Backbone interact. energy: -0.822 local terms energy: -260.800113 where: bonds (distance) C4'-P energy: -52.506 bonds (distance) P-C4' energy: -55.378 flat angles C4'-P-C4' energy: -53.410 flat angles P-C4'-P energy: -36.350 tors. eta vs tors. theta energy: -63.156 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: 5, replica: 9 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -880.293837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.293837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.693837 (E_RNA) where: Base-Base interactions energy: -512.538 where: short stacking energy: -225.859 Base-Backbone interact. energy: 0.956 local terms energy: -248.112487 where: bonds (distance) C4'-P energy: -52.146 bonds (distance) P-C4' energy: -47.008 flat angles C4'-P-C4' energy: -44.487 flat angles P-C4'-P energy: -43.526 tors. eta vs tors. theta energy: -60.945 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: 6, replica: 2 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -857.453745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.453745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.853745 (E_RNA) where: Base-Base interactions energy: -496.560 where: short stacking energy: -195.983 Base-Backbone interact. energy: 1.572 local terms energy: -241.865120 where: bonds (distance) C4'-P energy: -43.625 bonds (distance) P-C4' energy: -43.635 flat angles C4'-P-C4' energy: -54.475 flat angles P-C4'-P energy: -44.655 tors. eta vs tors. theta energy: -55.476 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: 7, replica: 4 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -857.778466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.778466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.978466 (E_RNA) where: Base-Base interactions energy: -515.850 where: short stacking energy: -215.569 Base-Backbone interact. energy: -2.114 local terms energy: -221.013682 where: bonds (distance) C4'-P energy: -51.533 bonds (distance) P-C4' energy: -46.093 flat angles C4'-P-C4' energy: -49.622 flat angles P-C4'-P energy: -29.015 tors. eta vs tors. theta energy: -44.749 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: 5 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -736.828832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.828832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.228832 (E_RNA) where: Base-Base interactions energy: -406.541 where: short stacking energy: -162.160 Base-Backbone interact. energy: -0.154 local terms energy: -209.533560 where: bonds (distance) C4'-P energy: -55.734 bonds (distance) P-C4' energy: -50.564 flat angles C4'-P-C4' energy: -42.427 flat angles P-C4'-P energy: -25.313 tors. eta vs tors. theta energy: -35.496 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: 9, replica: 6 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -689.419790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.419790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.219790 (E_RNA) where: Base-Base interactions energy: -398.045 where: short stacking energy: -160.334 Base-Backbone interact. energy: 0.383 local terms energy: -203.558058 where: bonds (distance) C4'-P energy: -44.285 bonds (distance) P-C4' energy: -50.031 flat angles C4'-P-C4' energy: -47.405 flat angles P-C4'-P energy: -24.939 tors. eta vs tors. theta energy: -36.898 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: 10, replica: 1 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -548.818143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.818143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.418143 (E_RNA) where: Base-Base interactions energy: -304.798 where: short stacking energy: -128.504 Base-Backbone interact. energy: 1.359 local terms energy: -158.979876 where: bonds (distance) C4'-P energy: -44.287 bonds (distance) P-C4' energy: -32.154 flat angles C4'-P-C4' energy: -38.377 flat angles P-C4'-P energy: -27.599 tors. eta vs tors. theta energy: -16.563 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: 194 Temperature: 0.900000 Total energy: -1090.551155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.551155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.151155 (E_RNA) where: Base-Base interactions energy: -664.153 where: short stacking energy: -265.732 Base-Backbone interact. energy: -3.198 local terms energy: -300.799835 where: bonds (distance) C4'-P energy: -59.218 bonds (distance) P-C4' energy: -56.763 flat angles C4'-P-C4' energy: -64.193 flat angles P-C4'-P energy: -40.490 tors. eta vs tors. theta energy: -80.136 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: 2, replica: 10 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -1020.440435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.440435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.440435 (E_RNA) where: Base-Base interactions energy: -598.001 where: short stacking energy: -260.191 Base-Backbone interact. energy: -0.735 local terms energy: -304.704667 where: bonds (distance) C4'-P energy: -58.064 bonds (distance) P-C4' energy: -58.181 flat angles C4'-P-C4' energy: -62.608 flat angles P-C4'-P energy: -46.373 tors. eta vs tors. theta energy: -79.479 Dist. restrs. and SS energy: -117.000 (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: 194 Temperature: 1.000000 Total energy: -981.861786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.861786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.461786 (E_RNA) where: Base-Base interactions energy: -591.820 where: short stacking energy: -236.241 Base-Backbone interact. energy: -1.288 local terms energy: -266.353746 where: bonds (distance) C4'-P energy: -51.947 bonds (distance) P-C4' energy: -58.628 flat angles C4'-P-C4' energy: -56.044 flat angles P-C4'-P energy: -34.174 tors. eta vs tors. theta energy: -65.561 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: 4, replica: 8 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -952.702365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.702365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.902365 (E_RNA) where: Base-Base interactions energy: -581.591 where: short stacking energy: -241.510 Base-Backbone interact. energy: -1.122 local terms energy: -251.188753 where: bonds (distance) C4'-P energy: -43.309 bonds (distance) P-C4' energy: -48.739 flat angles C4'-P-C4' energy: -58.200 flat angles P-C4'-P energy: -30.057 tors. eta vs tors. theta energy: -70.884 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: 5, replica: 2 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -882.275031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.275031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.675031 (E_RNA) where: Base-Base interactions energy: -518.741 where: short stacking energy: -203.663 Base-Backbone interact. energy: -0.150 local terms energy: -242.784392 where: bonds (distance) C4'-P energy: -47.563 bonds (distance) P-C4' energy: -45.435 flat angles C4'-P-C4' energy: -54.870 flat angles P-C4'-P energy: -32.731 tors. eta vs tors. theta energy: -62.185 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: 6, replica: 9 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -866.744254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.744254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.944254 (E_RNA) where: Base-Base interactions energy: -518.789 where: short stacking energy: -222.798 Base-Backbone interact. energy: -0.398 local terms energy: -228.757879 where: bonds (distance) C4'-P energy: -48.389 bonds (distance) P-C4' energy: -38.639 flat angles C4'-P-C4' energy: -53.925 flat angles P-C4'-P energy: -33.947 tors. eta vs tors. theta energy: -53.858 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: 4 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -842.417028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.417028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.817028 (E_RNA) where: Base-Base interactions energy: -515.469 where: short stacking energy: -207.630 Base-Backbone interact. energy: -0.742 local terms energy: -205.605706 where: bonds (distance) C4'-P energy: -37.436 bonds (distance) P-C4' energy: -40.114 flat angles C4'-P-C4' energy: -53.572 flat angles P-C4'-P energy: -30.095 tors. eta vs tors. theta energy: -44.389 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: 5 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -713.948219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.948219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.348219 (E_RNA) where: Base-Base interactions energy: -389.758 where: short stacking energy: -173.267 Base-Backbone interact. energy: -1.024 local terms energy: -202.566233 where: bonds (distance) C4'-P energy: -46.702 bonds (distance) P-C4' energy: -50.125 flat angles C4'-P-C4' energy: -38.596 flat angles P-C4'-P energy: -24.294 tors. eta vs tors. theta energy: -42.849 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: 9, replica: 6 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -705.469473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.469473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.269473 (E_RNA) where: Base-Base interactions energy: -419.747 where: short stacking energy: -178.090 Base-Backbone interact. energy: -0.891 local terms energy: -196.630706 where: bonds (distance) C4'-P energy: -23.948 bonds (distance) P-C4' energy: -37.425 flat angles C4'-P-C4' energy: -51.091 flat angles P-C4'-P energy: -36.201 tors. eta vs tors. theta energy: -47.966 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: 10, replica: 1 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -565.887023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.887023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.487023 (E_RNA) where: Base-Base interactions energy: -301.551 where: short stacking energy: -126.049 Base-Backbone interact. energy: -0.534 local terms energy: -177.401735 where: bonds (distance) C4'-P energy: -49.421 bonds (distance) P-C4' energy: -55.809 flat angles C4'-P-C4' energy: -37.946 flat angles P-C4'-P energy: -24.157 tors. eta vs tors. theta energy: -10.068 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: 195 Temperature: 0.900000 Total energy: -1069.939316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.939316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.539316 (E_RNA) where: Base-Base interactions energy: -652.788 where: short stacking energy: -260.464 Base-Backbone interact. energy: -1.349 local terms energy: -293.402203 where: bonds (distance) C4'-P energy: -48.261 bonds (distance) P-C4' energy: -63.558 flat angles C4'-P-C4' energy: -57.297 flat angles P-C4'-P energy: -39.442 tors. eta vs tors. theta energy: -84.844 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: 2, replica: 10 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -1038.199815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.199815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.599815 (E_RNA) where: Base-Base interactions energy: -632.925 where: short stacking energy: -259.793 Base-Backbone interact. energy: -0.342 local terms energy: -284.333223 where: bonds (distance) C4'-P energy: -55.271 bonds (distance) P-C4' energy: -59.905 flat angles C4'-P-C4' energy: -61.731 flat angles P-C4'-P energy: -30.380 tors. eta vs tors. theta energy: -77.046 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: 3, replica: 3 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -994.664629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.664629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.264629 (E_RNA) where: Base-Base interactions energy: -588.177 where: short stacking energy: -229.452 Base-Backbone interact. energy: -2.508 local terms energy: -281.579312 where: bonds (distance) C4'-P energy: -54.993 bonds (distance) P-C4' energy: -60.443 flat angles C4'-P-C4' energy: -52.813 flat angles P-C4'-P energy: -39.432 tors. eta vs tors. theta energy: -73.898 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: 4, replica: 8 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -958.917096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.917096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.117096 (E_RNA) where: Base-Base interactions energy: -563.218 where: short stacking energy: -246.315 Base-Backbone interact. energy: 0.046 local terms energy: -276.944831 where: bonds (distance) C4'-P energy: -49.635 bonds (distance) P-C4' energy: -48.485 flat angles C4'-P-C4' energy: -67.056 flat angles P-C4'-P energy: -33.864 tors. eta vs tors. theta energy: -77.904 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: 5, replica: 2 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -893.608386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.608386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.008386 (E_RNA) where: Base-Base interactions energy: -523.769 where: short stacking energy: -216.910 Base-Backbone interact. energy: -1.566 local terms energy: -247.673606 where: bonds (distance) C4'-P energy: -40.001 bonds (distance) P-C4' energy: -58.082 flat angles C4'-P-C4' energy: -47.499 flat angles P-C4'-P energy: -35.515 tors. eta vs tors. theta energy: -66.577 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: 6, replica: 4 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -855.523001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.523001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.923001 (E_RNA) where: Base-Base interactions energy: -494.248 where: short stacking energy: -193.233 Base-Backbone interact. energy: -0.692 local terms energy: -239.983146 where: bonds (distance) C4'-P energy: -58.774 bonds (distance) P-C4' energy: -46.921 flat angles C4'-P-C4' energy: -50.609 flat angles P-C4'-P energy: -27.626 tors. eta vs tors. theta energy: -56.054 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: 7, replica: 9 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -846.677014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.677014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.277014 (E_RNA) where: Base-Base interactions energy: -493.870 where: short stacking energy: -210.176 Base-Backbone interact. energy: -0.840 local terms energy: -229.566687 where: bonds (distance) C4'-P energy: -43.824 bonds (distance) P-C4' energy: -52.571 flat angles C4'-P-C4' energy: -50.304 flat angles P-C4'-P energy: -24.743 tors. eta vs tors. theta energy: -58.125 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: 8, replica: 6 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -734.549205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.549205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.549205 (E_RNA) where: Base-Base interactions energy: -430.897 where: short stacking energy: -184.886 Base-Backbone interact. energy: 0.542 local terms energy: -214.194754 where: bonds (distance) C4'-P energy: -48.193 bonds (distance) P-C4' energy: -48.083 flat angles C4'-P-C4' energy: -46.026 flat angles P-C4'-P energy: -24.641 tors. eta vs tors. theta energy: -47.252 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: 9, replica: 5 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -676.735132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.735132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.935132 (E_RNA) where: Base-Base interactions energy: -371.537 where: short stacking energy: -146.511 Base-Backbone interact. energy: 0.130 local terms energy: -186.528453 where: bonds (distance) C4'-P energy: -45.998 bonds (distance) P-C4' energy: -43.543 flat angles C4'-P-C4' energy: -47.098 flat angles P-C4'-P energy: -22.147 tors. eta vs tors. theta energy: -27.743 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: 10, replica: 1 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -524.183883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.183883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.583883 (E_RNA) where: Base-Base interactions energy: -273.024 where: short stacking energy: -127.344 Base-Backbone interact. energy: -0.723 local terms energy: -165.837784 where: bonds (distance) C4'-P energy: -44.228 bonds (distance) P-C4' energy: -42.081 flat angles C4'-P-C4' energy: -41.344 flat angles P-C4'-P energy: -24.538 tors. eta vs tors. theta energy: -13.646 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: 1, replica: 7 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -1076.760877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.760877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.160877 (E_RNA) where: Base-Base interactions energy: -677.312 where: short stacking energy: -272.956 Base-Backbone interact. energy: -2.969 local terms energy: -275.879998 where: bonds (distance) C4'-P energy: -52.024 bonds (distance) P-C4' energy: -41.657 flat angles C4'-P-C4' energy: -65.553 flat angles P-C4'-P energy: -32.963 tors. eta vs tors. theta energy: -83.682 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: 2, replica: 10 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -1020.704538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.704538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.304538 (E_RNA) where: Base-Base interactions energy: -630.504 where: short stacking energy: -259.373 Base-Backbone interact. energy: -0.975 local terms energy: -266.825434 where: bonds (distance) C4'-P energy: -52.769 bonds (distance) P-C4' energy: -43.681 flat angles C4'-P-C4' energy: -56.649 flat angles P-C4'-P energy: -39.274 tors. eta vs tors. theta energy: -74.453 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: 3, replica: 3 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -1004.825451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.825451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.225451 (E_RNA) where: Base-Base interactions energy: -603.710 where: short stacking energy: -241.211 Base-Backbone interact. energy: -1.612 local terms energy: -278.903729 where: bonds (distance) C4'-P energy: -51.955 bonds (distance) P-C4' energy: -53.947 flat angles C4'-P-C4' energy: -60.756 flat angles P-C4'-P energy: -41.409 tors. eta vs tors. theta energy: -70.836 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: 4, replica: 8 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -955.789860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.789860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.189860 (E_RNA) where: Base-Base interactions energy: -584.325 where: short stacking energy: -223.117 Base-Backbone interact. energy: -1.357 local terms energy: -249.507999 where: bonds (distance) C4'-P energy: -45.164 bonds (distance) P-C4' energy: -51.478 flat angles C4'-P-C4' energy: -58.074 flat angles P-C4'-P energy: -30.111 tors. eta vs tors. theta energy: -64.681 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: 5, replica: 2 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -887.692475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.692475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.092475 (E_RNA) where: Base-Base interactions energy: -517.273 where: short stacking energy: -215.095 Base-Backbone interact. energy: 0.528 local terms energy: -250.347531 where: bonds (distance) C4'-P energy: -49.123 bonds (distance) P-C4' energy: -52.975 flat angles C4'-P-C4' energy: -58.891 flat angles P-C4'-P energy: -34.310 tors. eta vs tors. theta energy: -55.048 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: 6, replica: 4 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -880.485237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.485237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.885237 (E_RNA) where: Base-Base interactions energy: -521.878 where: short stacking energy: -200.509 Base-Backbone interact. energy: -1.630 local terms energy: -236.377957 where: bonds (distance) C4'-P energy: -48.711 bonds (distance) P-C4' energy: -51.938 flat angles C4'-P-C4' energy: -55.289 flat angles P-C4'-P energy: -33.381 tors. eta vs tors. theta energy: -47.059 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: 7, replica: 9 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -835.898601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.898601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.898601 (E_RNA) where: Base-Base interactions energy: -480.609 where: short stacking energy: -185.430 Base-Backbone interact. energy: -0.017 local terms energy: -238.272141 where: bonds (distance) C4'-P energy: -42.550 bonds (distance) P-C4' energy: -59.061 flat angles C4'-P-C4' energy: -49.608 flat angles P-C4'-P energy: -36.697 tors. eta vs tors. theta energy: -50.356 Dist. restrs. and SS energy: -117.000 (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: 196 Temperature: 1.250000 Total energy: -713.831364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.831364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.831364 (E_RNA) where: Base-Base interactions energy: -414.488 where: short stacking energy: -167.653 Base-Backbone interact. energy: -0.829 local terms energy: -208.515286 where: bonds (distance) C4'-P energy: -37.809 bonds (distance) P-C4' energy: -42.986 flat angles C4'-P-C4' energy: -52.596 flat angles P-C4'-P energy: -37.958 tors. eta vs tors. theta energy: -37.167 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: 9, replica: 5 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -694.067413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.067413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.867413 (E_RNA) where: Base-Base interactions energy: -369.565 where: short stacking energy: -141.523 Base-Backbone interact. energy: 3.626 local terms energy: -212.929050 where: bonds (distance) C4'-P energy: -47.860 bonds (distance) P-C4' energy: -57.617 flat angles C4'-P-C4' energy: -41.881 flat angles P-C4'-P energy: -35.845 tors. eta vs tors. theta energy: -29.726 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: 10, replica: 1 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -554.059049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.059049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.059049 (E_RNA) where: Base-Base interactions energy: -294.281 where: short stacking energy: -139.527 Base-Backbone interact. energy: -0.488 local terms energy: -169.290423 where: bonds (distance) C4'-P energy: -47.269 bonds (distance) P-C4' energy: -35.417 flat angles C4'-P-C4' energy: -35.376 flat angles P-C4'-P energy: -28.784 tors. eta vs tors. theta energy: -22.445 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: 1, replica: 7 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -1045.865298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.865298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.265298 (E_RNA) where: Base-Base interactions energy: -652.468 where: short stacking energy: -260.123 Base-Backbone interact. energy: -2.433 local terms energy: -270.364561 where: bonds (distance) C4'-P energy: -49.660 bonds (distance) P-C4' energy: -56.997 flat angles C4'-P-C4' energy: -59.326 flat angles P-C4'-P energy: -30.493 tors. eta vs tors. theta energy: -73.888 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: 2, replica: 3 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -1026.875430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.875430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.475430 (E_RNA) where: Base-Base interactions energy: -640.584 where: short stacking energy: -253.735 Base-Backbone interact. energy: 2.062 local terms energy: -265.953008 where: bonds (distance) C4'-P energy: -45.413 bonds (distance) P-C4' energy: -48.875 flat angles C4'-P-C4' energy: -58.422 flat angles P-C4'-P energy: -36.285 tors. eta vs tors. theta energy: -76.957 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: 3, replica: 10 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -972.172594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.172594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.772594 (E_RNA) where: Base-Base interactions energy: -576.093 where: short stacking energy: -243.580 Base-Backbone interact. energy: -1.141 local terms energy: -272.538341 where: bonds (distance) C4'-P energy: -57.570 bonds (distance) P-C4' energy: -55.600 flat angles C4'-P-C4' energy: -56.380 flat angles P-C4'-P energy: -31.499 tors. eta vs tors. theta energy: -71.490 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: 4, replica: 8 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -950.436871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.436871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.036871 (E_RNA) where: Base-Base interactions energy: -562.406 where: short stacking energy: -214.159 Base-Backbone interact. energy: 0.428 local terms energy: -266.059148 where: bonds (distance) C4'-P energy: -59.174 bonds (distance) P-C4' energy: -49.410 flat angles C4'-P-C4' energy: -57.615 flat angles P-C4'-P energy: -36.493 tors. eta vs tors. theta energy: -63.367 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: 5, replica: 2 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -924.875094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.875094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.475094 (E_RNA) where: Base-Base interactions energy: -553.577 where: short stacking energy: -252.007 Base-Backbone interact. energy: 2.034 local terms energy: -250.931863 where: bonds (distance) C4'-P energy: -45.231 bonds (distance) P-C4' energy: -42.159 flat angles C4'-P-C4' energy: -58.797 flat angles P-C4'-P energy: -35.831 tors. eta vs tors. theta energy: -68.914 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: 6, replica: 9 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -891.142839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.142839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.342839 (E_RNA) where: Base-Base interactions energy: -540.982 where: short stacking energy: -232.978 Base-Backbone interact. energy: 6.618 local terms energy: -237.979022 where: bonds (distance) C4'-P energy: -44.379 bonds (distance) P-C4' energy: -45.408 flat angles C4'-P-C4' energy: -55.411 flat angles P-C4'-P energy: -34.098 tors. eta vs tors. theta energy: -58.682 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: 4 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -859.925851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.925851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.525851 (E_RNA) where: Base-Base interactions energy: -509.092 where: short stacking energy: -211.424 Base-Backbone interact. energy: -0.110 local terms energy: -228.323435 where: bonds (distance) C4'-P energy: -40.434 bonds (distance) P-C4' energy: -45.407 flat angles C4'-P-C4' energy: -56.945 flat angles P-C4'-P energy: -33.474 tors. eta vs tors. theta energy: -52.063 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: 8, replica: 5 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -727.136980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.136980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.536980 (E_RNA) where: Base-Base interactions energy: -404.659 where: short stacking energy: -174.241 Base-Backbone interact. energy: 0.246 local terms energy: -202.123540 where: bonds (distance) C4'-P energy: -33.148 bonds (distance) P-C4' energy: -46.190 flat angles C4'-P-C4' energy: -53.184 flat angles P-C4'-P energy: -34.214 tors. eta vs tors. theta energy: -35.388 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: 9, replica: 6 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -693.300698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.300698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.700698 (E_RNA) where: Base-Base interactions energy: -387.537 where: short stacking energy: -157.811 Base-Backbone interact. energy: -1.886 local terms energy: -210.278422 where: bonds (distance) C4'-P energy: -44.524 bonds (distance) P-C4' energy: -51.074 flat angles C4'-P-C4' energy: -45.207 flat angles P-C4'-P energy: -29.523 tors. eta vs tors. theta energy: -39.951 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: 1 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -564.911830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.911830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.311830 (E_RNA) where: Base-Base interactions energy: -294.087 where: short stacking energy: -142.603 Base-Backbone interact. energy: 0.163 local terms energy: -186.387135 where: bonds (distance) C4'-P energy: -46.332 bonds (distance) P-C4' energy: -35.761 flat angles C4'-P-C4' energy: -37.242 flat angles P-C4'-P energy: -36.975 tors. eta vs tors. theta energy: -30.077 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: 1, replica: 7 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -1067.604135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.604135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.004135 (E_RNA) where: Base-Base interactions energy: -647.862 where: short stacking energy: -263.781 Base-Backbone interact. energy: -1.669 local terms energy: -297.473435 where: bonds (distance) C4'-P energy: -59.419 bonds (distance) P-C4' energy: -55.714 flat angles C4'-P-C4' energy: -59.206 flat angles P-C4'-P energy: -45.591 tors. eta vs tors. theta energy: -77.543 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: 2, replica: 3 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -1039.818495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.818495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.218495 (E_RNA) where: Base-Base interactions energy: -625.535 where: short stacking energy: -266.566 Base-Backbone interact. energy: -1.986 local terms energy: -291.698181 where: bonds (distance) C4'-P energy: -60.477 bonds (distance) P-C4' energy: -54.815 flat angles C4'-P-C4' energy: -58.550 flat angles P-C4'-P energy: -41.454 tors. eta vs tors. theta energy: -76.402 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: 3, replica: 10 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -988.628017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.628017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.028017 (E_RNA) where: Base-Base interactions energy: -582.874 where: short stacking energy: -240.375 Base-Backbone interact. energy: -1.290 local terms energy: -283.863901 where: bonds (distance) C4'-P energy: -59.387 bonds (distance) P-C4' energy: -52.119 flat angles C4'-P-C4' energy: -59.405 flat angles P-C4'-P energy: -31.839 tors. eta vs tors. theta energy: -81.114 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: 4, replica: 8 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -942.218629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.218629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.818629 (E_RNA) where: Base-Base interactions energy: -570.503 where: short stacking energy: -226.204 Base-Backbone interact. energy: -0.966 local terms energy: -248.349423 where: bonds (distance) C4'-P energy: -50.016 bonds (distance) P-C4' energy: -38.110 flat angles C4'-P-C4' energy: -62.862 flat angles P-C4'-P energy: -30.980 tors. eta vs tors. theta energy: -66.381 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: 5, replica: 9 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -911.763081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.763081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.163081 (E_RNA) where: Base-Base interactions energy: -550.857 where: short stacking energy: -217.150 Base-Backbone interact. energy: -0.666 local terms energy: -239.639636 where: bonds (distance) C4'-P energy: -39.366 bonds (distance) P-C4' energy: -46.243 flat angles C4'-P-C4' energy: -57.230 flat angles P-C4'-P energy: -37.834 tors. eta vs tors. theta energy: -58.967 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: 6, replica: 2 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -873.471394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.471394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.871394 (E_RNA) where: Base-Base interactions energy: -516.067 where: short stacking energy: -229.023 Base-Backbone interact. energy: -0.435 local terms energy: -236.369642 where: bonds (distance) C4'-P energy: -46.456 bonds (distance) P-C4' energy: -48.560 flat angles C4'-P-C4' energy: -30.959 flat angles P-C4'-P energy: -43.929 tors. eta vs tors. theta energy: -66.465 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: 7, replica: 4 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -817.134492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.134492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.734492 (E_RNA) where: Base-Base interactions energy: -477.781 where: short stacking energy: -209.229 Base-Backbone interact. energy: -1.316 local terms energy: -215.637414 where: bonds (distance) C4'-P energy: -40.501 bonds (distance) P-C4' energy: -45.472 flat angles C4'-P-C4' energy: -51.409 flat angles P-C4'-P energy: -29.054 tors. eta vs tors. theta energy: -49.202 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: 8, replica: 5 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -722.451589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.451589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.851589 (E_RNA) where: Base-Base interactions energy: -402.710 where: short stacking energy: -164.992 Base-Backbone interact. energy: 0.633 local terms energy: -199.774646 where: bonds (distance) C4'-P energy: -58.443 bonds (distance) P-C4' energy: -51.235 flat angles C4'-P-C4' energy: -41.055 flat angles P-C4'-P energy: -23.276 tors. eta vs tors. theta energy: -25.766 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: 9, replica: 6 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -706.264217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.264217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.464217 (E_RNA) where: Base-Base interactions energy: -421.030 where: short stacking energy: -152.910 Base-Backbone interact. energy: 1.489 local terms energy: -194.922696 where: bonds (distance) C4'-P energy: -43.977 bonds (distance) P-C4' energy: -33.979 flat angles C4'-P-C4' energy: -52.872 flat angles P-C4'-P energy: -36.157 tors. eta vs tors. theta energy: -27.938 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: 10, replica: 1 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -585.770547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.770547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.970547 (E_RNA) where: Base-Base interactions energy: -332.704 where: short stacking energy: -135.443 Base-Backbone interact. energy: -0.488 local terms energy: -160.778514 where: bonds (distance) C4'-P energy: -31.846 bonds (distance) P-C4' energy: -49.983 flat angles C4'-P-C4' energy: -32.684 flat angles P-C4'-P energy: -27.095 tors. eta vs tors. theta energy: -19.170 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: 1, replica: 7 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -1071.430150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.430150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.030150 (E_RNA) where: Base-Base interactions energy: -654.402 where: short stacking energy: -269.141 Base-Backbone interact. energy: -3.587 local terms energy: -291.041614 where: bonds (distance) C4'-P energy: -55.667 bonds (distance) P-C4' energy: -58.015 flat angles C4'-P-C4' energy: -57.762 flat angles P-C4'-P energy: -39.546 tors. eta vs tors. theta energy: -80.051 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: 2, replica: 3 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -1005.927463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.927463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.327463 (E_RNA) where: Base-Base interactions energy: -606.075 where: short stacking energy: -247.208 Base-Backbone interact. energy: -1.789 local terms energy: -277.462806 where: bonds (distance) C4'-P energy: -52.324 bonds (distance) P-C4' energy: -53.346 flat angles C4'-P-C4' energy: -60.007 flat angles P-C4'-P energy: -37.846 tors. eta vs tors. theta energy: -73.941 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: 3, replica: 10 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -1013.083491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.083491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.483491 (E_RNA) where: Base-Base interactions energy: -610.981 where: short stacking energy: -251.760 Base-Backbone interact. energy: -1.335 local terms energy: -280.167240 where: bonds (distance) C4'-P energy: -50.307 bonds (distance) P-C4' energy: -56.635 flat angles C4'-P-C4' energy: -54.184 flat angles P-C4'-P energy: -45.723 tors. eta vs tors. theta energy: -73.318 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: 4, replica: 8 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -967.624164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.624164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.224165 (E_RNA) where: Base-Base interactions energy: -600.552 where: short stacking energy: -239.727 Base-Backbone interact. energy: 2.033 local terms energy: -246.705631 where: bonds (distance) C4'-P energy: -41.593 bonds (distance) P-C4' energy: -50.827 flat angles C4'-P-C4' energy: -55.056 flat angles P-C4'-P energy: -29.465 tors. eta vs tors. theta energy: -69.765 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: 5, replica: 9 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -905.305802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.305802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.705802 (E_RNA) where: Base-Base interactions energy: -533.165 where: short stacking energy: -225.209 Base-Backbone interact. energy: -0.527 local terms energy: -251.013710 where: bonds (distance) C4'-P energy: -41.162 bonds (distance) P-C4' energy: -51.536 flat angles C4'-P-C4' energy: -56.632 flat angles P-C4'-P energy: -41.889 tors. eta vs tors. theta energy: -59.795 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: 6, replica: 2 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -879.996006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.996006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.396006 (E_RNA) where: Base-Base interactions energy: -516.986 where: short stacking energy: -222.163 Base-Backbone interact. energy: -1.162 local terms energy: -241.248299 where: bonds (distance) C4'-P energy: -47.965 bonds (distance) P-C4' energy: -47.212 flat angles C4'-P-C4' energy: -44.573 flat angles P-C4'-P energy: -36.543 tors. eta vs tors. theta energy: -64.954 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: 7, replica: 4 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -826.148549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.148549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.748549 (E_RNA) where: Base-Base interactions energy: -482.282 where: short stacking energy: -184.687 Base-Backbone interact. energy: 2.947 local terms energy: -224.413551 where: bonds (distance) C4'-P energy: -39.973 bonds (distance) P-C4' energy: -51.321 flat angles C4'-P-C4' energy: -52.197 flat angles P-C4'-P energy: -38.859 tors. eta vs tors. theta energy: -42.063 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: 8, replica: 6 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -731.513088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.513088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.713088 (E_RNA) where: Base-Base interactions energy: -434.994 where: short stacking energy: -182.888 Base-Backbone interact. energy: -0.589 local terms energy: -204.130882 where: bonds (distance) C4'-P energy: -39.982 bonds (distance) P-C4' energy: -45.944 flat angles C4'-P-C4' energy: -49.009 flat angles P-C4'-P energy: -33.879 tors. eta vs tors. theta energy: -35.317 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: 5 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -699.730638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.730638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.130638 (E_RNA) where: Base-Base interactions energy: -389.272 where: short stacking energy: -160.792 Base-Backbone interact. energy: 1.113 local terms energy: -190.971137 where: bonds (distance) C4'-P energy: -40.596 bonds (distance) P-C4' energy: -50.480 flat angles C4'-P-C4' energy: -42.227 flat angles P-C4'-P energy: -28.627 tors. eta vs tors. theta energy: -29.041 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: 10, replica: 1 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -575.346636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.346636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.546636 (E_RNA) where: Base-Base interactions energy: -298.179 where: short stacking energy: -121.625 Base-Backbone interact. energy: -0.337 local terms energy: -185.030410 where: bonds (distance) C4'-P energy: -49.652 bonds (distance) P-C4' energy: -44.884 flat angles C4'-P-C4' energy: -41.236 flat angles P-C4'-P energy: -28.148 tors. eta vs tors. theta energy: -21.110 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: 1, replica: 7 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -1043.622222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.622222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.022222 (E_RNA) where: Base-Base interactions energy: -632.035 where: short stacking energy: -256.576 Base-Backbone interact. energy: -3.084 local terms energy: -287.903689 where: bonds (distance) C4'-P energy: -59.760 bonds (distance) P-C4' energy: -53.401 flat angles C4'-P-C4' energy: -59.443 flat angles P-C4'-P energy: -34.680 tors. eta vs tors. theta energy: -80.620 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: 2, replica: 3 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -1015.189187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.189187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.789187 (E_RNA) where: Base-Base interactions energy: -605.237 where: short stacking energy: -249.686 Base-Backbone interact. energy: -1.965 local terms energy: -285.587820 where: bonds (distance) C4'-P energy: -54.269 bonds (distance) P-C4' energy: -59.308 flat angles C4'-P-C4' energy: -56.864 flat angles P-C4'-P energy: -38.813 tors. eta vs tors. theta energy: -76.334 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: 3, replica: 8 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -975.240147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.240147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.240147 (E_RNA) where: Base-Base interactions energy: -596.270 where: short stacking energy: -219.342 Base-Backbone interact. energy: -2.589 local terms energy: -259.380616 where: bonds (distance) C4'-P energy: -48.268 bonds (distance) P-C4' energy: -46.588 flat angles C4'-P-C4' energy: -60.351 flat angles P-C4'-P energy: -42.450 tors. eta vs tors. theta energy: -61.723 Dist. restrs. and SS energy: -117.000 (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: 200 Temperature: 1.050000 Total energy: -968.032976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.032976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.232976 (E_RNA) where: Base-Base interactions energy: -583.623 where: short stacking energy: -231.720 Base-Backbone interact. energy: -0.521 local terms energy: -265.088313 where: bonds (distance) C4'-P energy: -57.453 bonds (distance) P-C4' energy: -45.465 flat angles C4'-P-C4' energy: -52.692 flat angles P-C4'-P energy: -33.967 tors. eta vs tors. theta energy: -75.511 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: 5, replica: 2 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -910.039597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.039597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.639597 (E_RNA) where: Base-Base interactions energy: -529.209 where: short stacking energy: -237.546 Base-Backbone interact. energy: -1.547 local terms energy: -256.883656 where: bonds (distance) C4'-P energy: -51.020 bonds (distance) P-C4' energy: -44.552 flat angles C4'-P-C4' energy: -58.323 flat angles P-C4'-P energy: -38.242 tors. eta vs tors. theta energy: -64.746 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: 6, replica: 9 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -887.873808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.873808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.073808 (E_RNA) where: Base-Base interactions energy: -529.431 where: short stacking energy: -223.659 Base-Backbone interact. energy: -0.331 local terms energy: -239.311035 where: bonds (distance) C4'-P energy: -36.072 bonds (distance) P-C4' energy: -45.285 flat angles C4'-P-C4' energy: -52.088 flat angles P-C4'-P energy: -40.905 tors. eta vs tors. theta energy: -64.961 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: 4 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -821.606416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.606416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.006416 (E_RNA) where: Base-Base interactions energy: -480.148 where: short stacking energy: -207.792 Base-Backbone interact. energy: 0.293 local terms energy: -221.150894 where: bonds (distance) C4'-P energy: -46.561 bonds (distance) P-C4' energy: -55.355 flat angles C4'-P-C4' energy: -42.048 flat angles P-C4'-P energy: -31.011 tors. eta vs tors. theta energy: -46.176 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: 6 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -698.803961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.803961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.203961 (E_RNA) where: Base-Base interactions energy: -407.912 where: short stacking energy: -172.578 Base-Backbone interact. energy: -1.809 local terms energy: -195.482873 where: bonds (distance) C4'-P energy: -35.402 bonds (distance) P-C4' energy: -40.921 flat angles C4'-P-C4' energy: -54.501 flat angles P-C4'-P energy: -26.105 tors. eta vs tors. theta energy: -38.554 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: 9, replica: 5 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -683.042815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.042815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.842815 (E_RNA) where: Base-Base interactions energy: -387.066 where: short stacking energy: -135.243 Base-Backbone interact. energy: 1.519 local terms energy: -182.296107 where: bonds (distance) C4'-P energy: -39.086 bonds (distance) P-C4' energy: -52.725 flat angles C4'-P-C4' energy: -47.430 flat angles P-C4'-P energy: -30.023 tors. eta vs tors. theta energy: -13.031 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: 10, replica: 1 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -566.316124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.316124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.516124 (E_RNA) where: Base-Base interactions energy: -295.223 where: short stacking energy: -123.094 Base-Backbone interact. energy: 1.073 local terms energy: -180.366583 where: bonds (distance) C4'-P energy: -50.056 bonds (distance) P-C4' energy: -36.358 flat angles C4'-P-C4' energy: -43.291 flat angles P-C4'-P energy: -27.630 tors. eta vs tors. theta energy: -23.032 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: 1, replica: 7 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -1055.536193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.536193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.136193 (E_RNA) where: Base-Base interactions energy: -639.061 where: short stacking energy: -264.272 Base-Backbone interact. energy: -1.998 local terms energy: -292.076366 where: bonds (distance) C4'-P energy: -61.858 bonds (distance) P-C4' energy: -56.300 flat angles C4'-P-C4' energy: -57.964 flat angles P-C4'-P energy: -36.869 tors. eta vs tors. theta energy: -79.086 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: 2, replica: 3 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -1012.522000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.522000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.122000 (E_RNA) where: Base-Base interactions energy: -626.874 where: short stacking energy: -260.718 Base-Backbone interact. energy: -1.131 local terms energy: -262.117361 where: bonds (distance) C4'-P energy: -58.532 bonds (distance) P-C4' energy: -39.545 flat angles C4'-P-C4' energy: -57.636 flat angles P-C4'-P energy: -35.508 tors. eta vs tors. theta energy: -70.896 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: 3, replica: 8 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -972.266557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.266557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.666557 (E_RNA) where: Base-Base interactions energy: -589.719 where: short stacking energy: -261.006 Base-Backbone interact. energy: -1.838 local terms energy: -260.109485 where: bonds (distance) C4'-P energy: -51.957 bonds (distance) P-C4' energy: -41.811 flat angles C4'-P-C4' energy: -54.996 flat angles P-C4'-P energy: -39.197 tors. eta vs tors. theta energy: -72.148 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: 4, replica: 2 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -954.703593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.703593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.303593 (E_RNA) where: Base-Base interactions energy: -574.253 where: short stacking energy: -251.798 Base-Backbone interact. energy: -2.029 local terms energy: -265.021141 where: bonds (distance) C4'-P energy: -54.237 bonds (distance) P-C4' energy: -43.719 flat angles C4'-P-C4' energy: -55.962 flat angles P-C4'-P energy: -38.338 tors. eta vs tors. theta energy: -72.765 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: 5, replica: 10 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -940.396954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.396954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.596954 (E_RNA) where: Base-Base interactions energy: -576.264 where: short stacking energy: -252.279 Base-Backbone interact. energy: 1.724 local terms energy: -247.057355 where: bonds (distance) C4'-P energy: -54.254 bonds (distance) P-C4' energy: -44.918 flat angles C4'-P-C4' energy: -47.100 flat angles P-C4'-P energy: -30.346 tors. eta vs tors. theta energy: -70.439 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: 6, replica: 9 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -901.240575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.240575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.840575 (E_RNA) where: Base-Base interactions energy: -554.196 where: short stacking energy: -225.874 Base-Backbone interact. energy: 1.263 local terms energy: -225.907306 where: bonds (distance) C4'-P energy: -39.486 bonds (distance) P-C4' energy: -47.659 flat angles C4'-P-C4' energy: -55.097 flat angles P-C4'-P energy: -31.006 tors. eta vs tors. theta energy: -52.660 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: 7, replica: 4 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -837.446928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.446928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.846928 (E_RNA) where: Base-Base interactions energy: -484.481 where: short stacking energy: -207.539 Base-Backbone interact. energy: 0.609 local terms energy: -232.974793 where: bonds (distance) C4'-P energy: -53.552 bonds (distance) P-C4' energy: -48.179 flat angles C4'-P-C4' energy: -54.280 flat angles P-C4'-P energy: -29.130 tors. eta vs tors. theta energy: -47.833 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: 6 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -740.019571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.019571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.019571 (E_RNA) where: Base-Base interactions energy: -441.757 where: short stacking energy: -189.113 Base-Backbone interact. energy: -0.969 local terms energy: -207.294037 where: bonds (distance) C4'-P energy: -31.078 bonds (distance) P-C4' energy: -48.580 flat angles C4'-P-C4' energy: -55.677 flat angles P-C4'-P energy: -32.135 tors. eta vs tors. theta energy: -39.824 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: 9, replica: 5 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -678.568776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.568776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.968776 (E_RNA) where: Base-Base interactions energy: -367.048 where: short stacking energy: -162.781 Base-Backbone interact. energy: 2.554 local terms energy: -193.474892 where: bonds (distance) C4'-P energy: -36.207 bonds (distance) P-C4' energy: -43.663 flat angles C4'-P-C4' energy: -49.282 flat angles P-C4'-P energy: -33.876 tors. eta vs tors. theta energy: -30.446 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: 10, replica: 1 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -555.729914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.729914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.529914 (E_RNA) where: Base-Base interactions energy: -293.745 where: short stacking energy: -123.175 Base-Backbone interact. energy: -0.747 local terms energy: -173.037097 where: bonds (distance) C4'-P energy: -47.767 bonds (distance) P-C4' energy: -36.230 flat angles C4'-P-C4' energy: -43.983 flat angles P-C4'-P energy: -27.869 tors. eta vs tors. theta energy: -17.188 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: 1, replica: 7 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -1064.028345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.028345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.628345 (E_RNA) where: Base-Base interactions energy: -650.874 where: short stacking energy: -251.567 Base-Backbone interact. energy: -0.937 local terms energy: -289.817469 where: bonds (distance) C4'-P energy: -59.622 bonds (distance) P-C4' energy: -49.219 flat angles C4'-P-C4' energy: -65.671 flat angles P-C4'-P energy: -39.946 tors. eta vs tors. theta energy: -75.360 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: 2, replica: 3 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -1003.350615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.350615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.950615 (E_RNA) where: Base-Base interactions energy: -581.794 where: short stacking energy: -253.217 Base-Backbone interact. energy: -0.162 local terms energy: -298.995272 where: bonds (distance) C4'-P energy: -58.818 bonds (distance) P-C4' energy: -59.161 flat angles C4'-P-C4' energy: -63.448 flat angles P-C4'-P energy: -41.605 tors. eta vs tors. theta energy: -75.964 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: 3, replica: 8 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -978.290786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.290786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.490786 (E_RNA) where: Base-Base interactions energy: -582.339 where: short stacking energy: -245.633 Base-Backbone interact. energy: 1.211 local terms energy: -278.363217 where: bonds (distance) C4'-P energy: -53.322 bonds (distance) P-C4' energy: -53.602 flat angles C4'-P-C4' energy: -63.975 flat angles P-C4'-P energy: -33.206 tors. eta vs tors. theta energy: -74.258 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: 4, replica: 2 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -930.333040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.333040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.533040 (E_RNA) where: Base-Base interactions energy: -544.152 where: short stacking energy: -207.270 Base-Backbone interact. energy: 0.236 local terms energy: -267.617234 where: bonds (distance) C4'-P energy: -59.805 bonds (distance) P-C4' energy: -59.134 flat angles C4'-P-C4' energy: -46.173 flat angles P-C4'-P energy: -39.751 tors. eta vs tors. theta energy: -62.755 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: 5, replica: 9 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -914.988558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.988558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.588558 (E_RNA) where: Base-Base interactions energy: -544.240 where: short stacking energy: -224.742 Base-Backbone interact. energy: -0.771 local terms energy: -247.577376 where: bonds (distance) C4'-P energy: -48.316 bonds (distance) P-C4' energy: -50.148 flat angles C4'-P-C4' energy: -52.442 flat angles P-C4'-P energy: -43.411 tors. eta vs tors. theta energy: -53.260 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: 6, replica: 10 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -918.460371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.460371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.060371 (E_RNA) where: Base-Base interactions energy: -536.536 where: short stacking energy: -224.300 Base-Backbone interact. energy: 0.175 local terms energy: -259.699893 where: bonds (distance) C4'-P energy: -50.321 bonds (distance) P-C4' energy: -43.237 flat angles C4'-P-C4' energy: -58.166 flat angles P-C4'-P energy: -39.461 tors. eta vs tors. theta energy: -68.514 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: 7, replica: 4 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -811.942741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.942741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.342741 (E_RNA) where: Base-Base interactions energy: -470.038 where: short stacking energy: -190.478 Base-Backbone interact. energy: 0.259 local terms energy: -230.563652 where: bonds (distance) C4'-P energy: -45.360 bonds (distance) P-C4' energy: -55.326 flat angles C4'-P-C4' energy: -37.359 flat angles P-C4'-P energy: -43.755 tors. eta vs tors. theta energy: -48.764 Dist. restrs. and SS energy: -111.600 (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: 202 Temperature: 1.250000 Total energy: -746.754985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.754985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.154985 (E_RNA) where: Base-Base interactions energy: -465.715 where: short stacking energy: -201.160 Base-Backbone interact. energy: -0.221 local terms energy: -187.219138 where: bonds (distance) C4'-P energy: -36.732 bonds (distance) P-C4' energy: -46.871 flat angles C4'-P-C4' energy: -33.935 flat angles P-C4'-P energy: -24.544 tors. eta vs tors. theta energy: -45.137 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: 9, replica: 5 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -709.384300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.384300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.784300 (E_RNA) where: Base-Base interactions energy: -401.893 where: short stacking energy: -159.696 Base-Backbone interact. energy: -0.296 local terms energy: -186.594663 where: bonds (distance) C4'-P energy: -37.769 bonds (distance) P-C4' energy: -37.866 flat angles C4'-P-C4' energy: -35.761 flat angles P-C4'-P energy: -31.137 tors. eta vs tors. theta energy: -44.062 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: 10, replica: 1 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -546.665061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.665061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.065061 (E_RNA) where: Base-Base interactions energy: -294.949 where: short stacking energy: -124.803 Base-Backbone interact. energy: -1.696 local terms energy: -165.419949 where: bonds (distance) C4'-P energy: -43.839 bonds (distance) P-C4' energy: -42.859 flat angles C4'-P-C4' energy: -37.236 flat angles P-C4'-P energy: -19.194 tors. eta vs tors. theta energy: -22.293 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: 1, replica: 7 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -1071.429308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.429308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.029308 (E_RNA) where: Base-Base interactions energy: -663.662 where: short stacking energy: -275.228 Base-Backbone interact. energy: -1.895 local terms energy: -283.472135 where: bonds (distance) C4'-P energy: -56.317 bonds (distance) P-C4' energy: -48.281 flat angles C4'-P-C4' energy: -56.185 flat angles P-C4'-P energy: -41.145 tors. eta vs tors. theta energy: -81.543 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: 2, replica: 3 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -1008.096857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.096857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.696857 (E_RNA) where: Base-Base interactions energy: -614.972 where: short stacking energy: -259.358 Base-Backbone interact. energy: -1.077 local terms energy: -269.647709 where: bonds (distance) C4'-P energy: -58.572 bonds (distance) P-C4' energy: -49.830 flat angles C4'-P-C4' energy: -54.132 flat angles P-C4'-P energy: -35.748 tors. eta vs tors. theta energy: -71.366 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: 3, replica: 8 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -989.961964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.961964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.161964 (E_RNA) where: Base-Base interactions energy: -601.584 where: short stacking energy: -256.018 Base-Backbone interact. energy: -0.972 local terms energy: -268.606377 where: bonds (distance) C4'-P energy: -58.269 bonds (distance) P-C4' energy: -58.946 flat angles C4'-P-C4' energy: -53.544 flat angles P-C4'-P energy: -29.807 tors. eta vs tors. theta energy: -68.040 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: 4, replica: 9 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -936.464263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.464263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.064263 (E_RNA) where: Base-Base interactions energy: -561.373 where: short stacking energy: -237.409 Base-Backbone interact. energy: 1.042 local terms energy: -253.732732 where: bonds (distance) C4'-P energy: -55.580 bonds (distance) P-C4' energy: -54.338 flat angles C4'-P-C4' energy: -49.969 flat angles P-C4'-P energy: -29.684 tors. eta vs tors. theta energy: -64.162 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: 5, replica: 2 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -921.755636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.755636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.955636 (E_RNA) where: Base-Base interactions energy: -548.724 where: short stacking energy: -217.462 Base-Backbone interact. energy: -1.300 local terms energy: -252.931724 where: bonds (distance) C4'-P energy: -46.663 bonds (distance) P-C4' energy: -53.409 flat angles C4'-P-C4' energy: -45.776 flat angles P-C4'-P energy: -40.621 tors. eta vs tors. theta energy: -66.462 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: 6, replica: 10 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -894.179040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.179040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.779040 (E_RNA) where: Base-Base interactions energy: -530.984 where: short stacking energy: -218.085 Base-Backbone interact. energy: -0.516 local terms energy: -240.279214 where: bonds (distance) C4'-P energy: -41.293 bonds (distance) P-C4' energy: -39.513 flat angles C4'-P-C4' energy: -56.849 flat angles P-C4'-P energy: -39.213 tors. eta vs tors. theta energy: -63.411 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: 7, replica: 4 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -829.854349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.854349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.454349 (E_RNA) where: Base-Base interactions energy: -467.928 where: short stacking energy: -192.105 Base-Backbone interact. energy: -0.963 local terms energy: -238.563808 where: bonds (distance) C4'-P energy: -44.838 bonds (distance) P-C4' energy: -52.282 flat angles C4'-P-C4' energy: -52.060 flat angles P-C4'-P energy: -35.968 tors. eta vs tors. theta energy: -53.415 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: 8, replica: 5 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -757.102494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.102494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.302494 (E_RNA) where: Base-Base interactions energy: -431.897 where: short stacking energy: -182.924 Base-Backbone interact. energy: -0.489 local terms energy: -205.916180 where: bonds (distance) C4'-P energy: -46.898 bonds (distance) P-C4' energy: -43.545 flat angles C4'-P-C4' energy: -46.549 flat angles P-C4'-P energy: -27.370 tors. eta vs tors. theta energy: -41.554 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: 9, replica: 6 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -700.790939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.790939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.790939 (E_RNA) where: Base-Base interactions energy: -428.529 where: short stacking energy: -154.051 Base-Backbone interact. energy: -0.741 local terms energy: -181.521477 where: bonds (distance) C4'-P energy: -28.902 bonds (distance) P-C4' energy: -47.592 flat angles C4'-P-C4' energy: -48.563 flat angles P-C4'-P energy: -32.694 tors. eta vs tors. theta energy: -23.771 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: 10, replica: 1 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -561.748047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.748047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.148047 (E_RNA) where: Base-Base interactions energy: -284.286 where: short stacking energy: -119.847 Base-Backbone interact. energy: -2.503 local terms energy: -181.358798 where: bonds (distance) C4'-P energy: -43.007 bonds (distance) P-C4' energy: -44.741 flat angles C4'-P-C4' energy: -49.038 flat angles P-C4'-P energy: -23.161 tors. eta vs tors. theta energy: -21.412 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: 1, replica: 7 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -1061.221837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.221837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.821837 (E_RNA) where: Base-Base interactions energy: -659.675 where: short stacking energy: -267.555 Base-Backbone interact. energy: -1.718 local terms energy: -277.428601 where: bonds (distance) C4'-P energy: -59.478 bonds (distance) P-C4' energy: -51.851 flat angles C4'-P-C4' energy: -53.626 flat angles P-C4'-P energy: -38.387 tors. eta vs tors. theta energy: -74.087 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: 2, replica: 3 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -1011.570495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.570495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.170495 (E_RNA) where: Base-Base interactions energy: -619.694 where: short stacking energy: -243.952 Base-Backbone interact. energy: 0.567 local terms energy: -270.043134 where: bonds (distance) C4'-P energy: -49.734 bonds (distance) P-C4' energy: -55.546 flat angles C4'-P-C4' energy: -56.081 flat angles P-C4'-P energy: -34.244 tors. eta vs tors. theta energy: -74.437 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: 3, replica: 8 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -983.410363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.410363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.610363 (E_RNA) where: Base-Base interactions energy: -591.683 where: short stacking energy: -242.174 Base-Backbone interact. energy: -1.814 local terms energy: -271.113847 where: bonds (distance) C4'-P energy: -53.618 bonds (distance) P-C4' energy: -50.573 flat angles C4'-P-C4' energy: -61.263 flat angles P-C4'-P energy: -37.717 tors. eta vs tors. theta energy: -67.942 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: 4, replica: 9 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -944.954498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.954498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.354498 (E_RNA) where: Base-Base interactions energy: -565.405 where: short stacking energy: -232.183 Base-Backbone interact. energy: -0.562 local terms energy: -258.387742 where: bonds (distance) C4'-P energy: -45.709 bonds (distance) P-C4' energy: -60.055 flat angles C4'-P-C4' energy: -55.304 flat angles P-C4'-P energy: -32.276 tors. eta vs tors. theta energy: -65.045 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: 5, replica: 10 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -905.535333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.535333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.935333 (E_RNA) where: Base-Base interactions energy: -548.721 where: short stacking energy: -217.385 Base-Backbone interact. energy: 1.250 local terms energy: -237.464138 where: bonds (distance) C4'-P energy: -50.499 bonds (distance) P-C4' energy: -53.028 flat angles C4'-P-C4' energy: -45.761 flat angles P-C4'-P energy: -31.118 tors. eta vs tors. theta energy: -57.057 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: 6, replica: 2 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -899.492818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.492818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.092818 (E_RNA) where: Base-Base interactions energy: -533.889 where: short stacking energy: -231.411 Base-Backbone interact. energy: -0.682 local terms energy: -242.521551 where: bonds (distance) C4'-P energy: -44.760 bonds (distance) P-C4' energy: -46.351 flat angles C4'-P-C4' energy: -63.044 flat angles P-C4'-P energy: -29.790 tors. eta vs tors. theta energy: -58.577 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: 7, replica: 4 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -835.762203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.762203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.362203 (E_RNA) where: Base-Base interactions energy: -484.496 where: short stacking energy: -194.508 Base-Backbone interact. energy: -0.535 local terms energy: -228.330679 where: bonds (distance) C4'-P energy: -52.097 bonds (distance) P-C4' energy: -44.063 flat angles C4'-P-C4' energy: -43.468 flat angles P-C4'-P energy: -31.899 tors. eta vs tors. theta energy: -56.804 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: 8, replica: 5 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -712.834464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.834464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.234464 (E_RNA) where: Base-Base interactions energy: -392.453 where: short stacking energy: -154.804 Base-Backbone interact. energy: -1.834 local terms energy: -197.946911 where: bonds (distance) C4'-P energy: -38.537 bonds (distance) P-C4' energy: -52.562 flat angles C4'-P-C4' energy: -49.589 flat angles P-C4'-P energy: -25.527 tors. eta vs tors. theta energy: -31.731 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: 9, replica: 6 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -701.780773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.780773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.180773 (E_RNA) where: Base-Base interactions energy: -393.850 where: short stacking energy: -165.525 Base-Backbone interact. energy: -2.343 local terms energy: -211.987784 where: bonds (distance) C4'-P energy: -45.721 bonds (distance) P-C4' energy: -50.732 flat angles C4'-P-C4' energy: -53.224 flat angles P-C4'-P energy: -23.983 tors. eta vs tors. theta energy: -38.327 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: 1 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -582.379689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.379689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.779689 (E_RNA) where: Base-Base interactions energy: -312.438 where: short stacking energy: -130.030 Base-Backbone interact. energy: -0.321 local terms energy: -176.021450 where: bonds (distance) C4'-P energy: -33.760 bonds (distance) P-C4' energy: -49.601 flat angles C4'-P-C4' energy: -37.109 flat angles P-C4'-P energy: -29.319 tors. eta vs tors. theta energy: -26.232 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: 1, replica: 7 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -1059.666910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.666910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.066910 (E_RNA) where: Base-Base interactions energy: -636.689 where: short stacking energy: -263.364 Base-Backbone interact. energy: -2.728 local terms energy: -299.649897 where: bonds (distance) C4'-P energy: -56.922 bonds (distance) P-C4' energy: -61.696 flat angles C4'-P-C4' energy: -58.706 flat angles P-C4'-P energy: -44.649 tors. eta vs tors. theta energy: -77.677 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: 2, replica: 3 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -1041.807372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.807372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.407372 (E_RNA) where: Base-Base interactions energy: -628.233 where: short stacking energy: -241.567 Base-Backbone interact. energy: -1.672 local terms energy: -289.502869 where: bonds (distance) C4'-P energy: -48.704 bonds (distance) P-C4' energy: -60.196 flat angles C4'-P-C4' energy: -61.880 flat angles P-C4'-P energy: -48.423 tors. eta vs tors. theta energy: -70.300 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: 3, replica: 8 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -983.324439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.324439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.724439 (E_RNA) where: Base-Base interactions energy: -582.711 where: short stacking energy: -235.924 Base-Backbone interact. energy: -0.951 local terms energy: -279.062717 where: bonds (distance) C4'-P energy: -54.366 bonds (distance) P-C4' energy: -59.776 flat angles C4'-P-C4' energy: -60.931 flat angles P-C4'-P energy: -32.833 tors. eta vs tors. theta energy: -71.157 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: 4, replica: 10 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -958.340747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.340747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.940747 (E_RNA) where: Base-Base interactions energy: -581.660 where: short stacking energy: -246.261 Base-Backbone interact. energy: -1.420 local terms energy: -252.860599 where: bonds (distance) C4'-P energy: -43.955 bonds (distance) P-C4' energy: -47.478 flat angles C4'-P-C4' energy: -56.957 flat angles P-C4'-P energy: -32.229 tors. eta vs tors. theta energy: -72.243 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: 5, replica: 9 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -920.266311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.266311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.666311 (E_RNA) where: Base-Base interactions energy: -538.647 where: short stacking energy: -236.439 Base-Backbone interact. energy: 0.227 local terms energy: -261.245989 where: bonds (distance) C4'-P energy: -55.590 bonds (distance) P-C4' energy: -47.589 flat angles C4'-P-C4' energy: -61.731 flat angles P-C4'-P energy: -33.300 tors. eta vs tors. theta energy: -63.037 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: 6, replica: 4 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -871.645086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.645086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.845086 (E_RNA) where: Base-Base interactions energy: -520.881 where: short stacking energy: -208.147 Base-Backbone interact. energy: -0.263 local terms energy: -231.701395 where: bonds (distance) C4'-P energy: -44.263 bonds (distance) P-C4' energy: -36.463 flat angles C4'-P-C4' energy: -55.635 flat angles P-C4'-P energy: -40.456 tors. eta vs tors. theta energy: -54.884 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: 2 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -853.750498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.750498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.350498 (E_RNA) where: Base-Base interactions energy: -493.340 where: short stacking energy: -204.275 Base-Backbone interact. energy: -0.750 local terms energy: -237.260617 where: bonds (distance) C4'-P energy: -44.669 bonds (distance) P-C4' energy: -44.413 flat angles C4'-P-C4' energy: -49.404 flat angles P-C4'-P energy: -40.188 tors. eta vs tors. theta energy: -58.588 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: 8, replica: 6 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -709.138741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.138741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.938741 (E_RNA) where: Base-Base interactions energy: -420.497 where: short stacking energy: -169.622 Base-Backbone interact. energy: -1.582 local terms energy: -198.859132 where: bonds (distance) C4'-P energy: -44.119 bonds (distance) P-C4' energy: -41.649 flat angles C4'-P-C4' energy: -45.526 flat angles P-C4'-P energy: -25.976 tors. eta vs tors. theta energy: -41.590 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: 9, replica: 5 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -704.886151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.886151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.086151 (E_RNA) where: Base-Base interactions energy: -389.821 where: short stacking energy: -169.460 Base-Backbone interact. energy: -1.296 local terms energy: -194.969049 where: bonds (distance) C4'-P energy: -33.402 bonds (distance) P-C4' energy: -35.863 flat angles C4'-P-C4' energy: -59.268 flat angles P-C4'-P energy: -31.515 tors. eta vs tors. theta energy: -34.921 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: 10, replica: 1 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -556.467094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.467094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.267094 (E_RNA) where: Base-Base interactions energy: -308.157 where: short stacking energy: -126.993 Base-Backbone interact. energy: -0.717 local terms energy: -159.393282 where: bonds (distance) C4'-P energy: -30.991 bonds (distance) P-C4' energy: -39.158 flat angles C4'-P-C4' energy: -45.667 flat angles P-C4'-P energy: -28.967 tors. eta vs tors. theta energy: -14.611 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: 1, replica: 7 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -1075.556653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.556653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.156653 (E_RNA) where: Base-Base interactions energy: -673.593 where: short stacking energy: -261.583 Base-Backbone interact. energy: -2.409 local terms energy: -277.154896 where: bonds (distance) C4'-P energy: -54.388 bonds (distance) P-C4' energy: -53.644 flat angles C4'-P-C4' energy: -54.372 flat angles P-C4'-P energy: -39.887 tors. eta vs tors. theta energy: -74.864 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: 2, replica: 3 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -1037.852621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.852621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.452621 (E_RNA) where: Base-Base interactions energy: -620.851 where: short stacking energy: -250.998 Base-Backbone interact. energy: -0.658 local terms energy: -293.942859 where: bonds (distance) C4'-P energy: -63.703 bonds (distance) P-C4' energy: -57.516 flat angles C4'-P-C4' energy: -60.972 flat angles P-C4'-P energy: -40.108 tors. eta vs tors. theta energy: -71.644 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: 3, replica: 10 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -992.368690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.368690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.968690 (E_RNA) where: Base-Base interactions energy: -598.085 where: short stacking energy: -245.163 Base-Backbone interact. energy: -0.179 local terms energy: -271.704886 where: bonds (distance) C4'-P energy: -53.719 bonds (distance) P-C4' energy: -56.689 flat angles C4'-P-C4' energy: -59.016 flat angles P-C4'-P energy: -31.356 tors. eta vs tors. theta energy: -70.925 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: 4, replica: 8 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -967.104442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.104442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.504442 (E_RNA) where: Base-Base interactions energy: -569.638 where: short stacking energy: -233.254 Base-Backbone interact. energy: -0.048 local terms energy: -276.818421 where: bonds (distance) C4'-P energy: -49.086 bonds (distance) P-C4' energy: -62.793 flat angles C4'-P-C4' energy: -53.361 flat angles P-C4'-P energy: -42.534 tors. eta vs tors. theta energy: -69.045 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: 5, replica: 9 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -921.627048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.627048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.827048 (E_RNA) where: Base-Base interactions energy: -543.076 where: short stacking energy: -226.321 Base-Backbone interact. energy: -0.308 local terms energy: -259.443119 where: bonds (distance) C4'-P energy: -49.162 bonds (distance) P-C4' energy: -52.317 flat angles C4'-P-C4' energy: -54.603 flat angles P-C4'-P energy: -38.014 tors. eta vs tors. theta energy: -65.348 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: 6, replica: 4 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -896.526923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.526923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.126923 (E_RNA) where: Base-Base interactions energy: -526.566 where: short stacking energy: -222.654 Base-Backbone interact. energy: -0.386 local terms energy: -247.175073 where: bonds (distance) C4'-P energy: -43.580 bonds (distance) P-C4' energy: -48.579 flat angles C4'-P-C4' energy: -52.513 flat angles P-C4'-P energy: -38.509 tors. eta vs tors. theta energy: -63.994 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: 7, replica: 6 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -742.408302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.408302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.608302 (E_RNA) where: Base-Base interactions energy: -428.709 where: short stacking energy: -173.808 Base-Backbone interact. energy: 0.157 local terms energy: -222.056396 where: bonds (distance) C4'-P energy: -51.646 bonds (distance) P-C4' energy: -47.335 flat angles C4'-P-C4' energy: -49.865 flat angles P-C4'-P energy: -35.317 tors. eta vs tors. theta energy: -37.892 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: 2 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -842.389756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.389756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.589756 (E_RNA) where: Base-Base interactions energy: -502.570 where: short stacking energy: -193.419 Base-Backbone interact. energy: -1.016 local terms energy: -220.003602 where: bonds (distance) C4'-P energy: -44.087 bonds (distance) P-C4' energy: -44.060 flat angles C4'-P-C4' energy: -52.768 flat angles P-C4'-P energy: -29.968 tors. eta vs tors. theta energy: -49.120 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: 9, replica: 5 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -724.587124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.587124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.987124 (E_RNA) where: Base-Base interactions energy: -410.304 where: short stacking energy: -164.570 Base-Backbone interact. energy: -1.313 local terms energy: -192.369848 where: bonds (distance) C4'-P energy: -47.997 bonds (distance) P-C4' energy: -51.527 flat angles C4'-P-C4' energy: -43.728 flat angles P-C4'-P energy: -17.396 tors. eta vs tors. theta energy: -31.723 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: 10, replica: 1 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -561.124476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.124476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.524476 (E_RNA) where: Base-Base interactions energy: -290.705 where: short stacking energy: -132.818 Base-Backbone interact. energy: 0.492 local terms energy: -177.311320 where: bonds (distance) C4'-P energy: -38.926 bonds (distance) P-C4' energy: -42.327 flat angles C4'-P-C4' energy: -45.952 flat angles P-C4'-P energy: -19.805 tors. eta vs tors. theta energy: -30.300 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: 1, replica: 7 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -1059.438518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.438518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.038518 (E_RNA) where: Base-Base interactions energy: -651.656 where: short stacking energy: -257.359 Base-Backbone interact. energy: -1.209 local terms energy: -284.172828 where: bonds (distance) C4'-P energy: -51.698 bonds (distance) P-C4' energy: -55.459 flat angles C4'-P-C4' energy: -60.315 flat angles P-C4'-P energy: -38.858 tors. eta vs tors. theta energy: -77.842 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: 2, replica: 3 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -1017.073317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.073317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.473317 (E_RNA) where: Base-Base interactions energy: -609.153 where: short stacking energy: -250.275 Base-Backbone interact. energy: 0.289 local terms energy: -287.609246 where: bonds (distance) C4'-P energy: -54.611 bonds (distance) P-C4' energy: -54.178 flat angles C4'-P-C4' energy: -57.047 flat angles P-C4'-P energy: -43.171 tors. eta vs tors. theta energy: -78.602 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: 3, replica: 10 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -968.116284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.116284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.516284 (E_RNA) where: Base-Base interactions energy: -575.920 where: short stacking energy: -247.137 Base-Backbone interact. energy: -1.150 local terms energy: -270.445971 where: bonds (distance) C4'-P energy: -52.308 bonds (distance) P-C4' energy: -57.703 flat angles C4'-P-C4' energy: -50.248 flat angles P-C4'-P energy: -40.861 tors. eta vs tors. theta energy: -69.325 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: 4, replica: 8 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -969.364999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.364999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.364999 (E_RNA) where: Base-Base interactions energy: -583.622 where: short stacking energy: -226.848 Base-Backbone interact. energy: -1.542 local terms energy: -267.201442 where: bonds (distance) C4'-P energy: -56.133 bonds (distance) P-C4' energy: -58.268 flat angles C4'-P-C4' energy: -49.381 flat angles P-C4'-P energy: -37.641 tors. eta vs tors. theta energy: -65.778 Dist. restrs. and SS energy: -117.000 (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: 207 Temperature: 1.100000 Total energy: -907.723965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.723965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.123965 (E_RNA) where: Base-Base interactions energy: -522.618 where: short stacking energy: -213.673 Base-Backbone interact. energy: 0.457 local terms energy: -264.963700 where: bonds (distance) C4'-P energy: -52.657 bonds (distance) P-C4' energy: -53.273 flat angles C4'-P-C4' energy: -60.118 flat angles P-C4'-P energy: -41.042 tors. eta vs tors. theta energy: -57.875 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: 6, replica: 4 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -902.388624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.388624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.988624 (E_RNA) where: Base-Base interactions energy: -508.664 where: short stacking energy: -217.078 Base-Backbone interact. energy: -2.392 local terms energy: -268.932723 where: bonds (distance) C4'-P energy: -52.975 bonds (distance) P-C4' energy: -60.196 flat angles C4'-P-C4' energy: -51.370 flat angles P-C4'-P energy: -43.709 tors. eta vs tors. theta energy: -60.682 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: 7, replica: 6 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -767.626990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.626990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.626990 (E_RNA) where: Base-Base interactions energy: -435.677 where: short stacking energy: -193.818 Base-Backbone interact. energy: 1.123 local terms energy: -243.072447 where: bonds (distance) C4'-P energy: -50.396 bonds (distance) P-C4' energy: -50.856 flat angles C4'-P-C4' energy: -66.470 flat angles P-C4'-P energy: -27.778 tors. eta vs tors. theta energy: -47.572 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: 8, replica: 2 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -811.371535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.371535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.771535 (E_RNA) where: Base-Base interactions energy: -486.295 where: short stacking energy: -197.419 Base-Backbone interact. energy: 1.863 local terms energy: -206.339086 where: bonds (distance) C4'-P energy: -47.481 bonds (distance) P-C4' energy: -27.074 flat angles C4'-P-C4' energy: -45.527 flat angles P-C4'-P energy: -36.778 tors. eta vs tors. theta energy: -49.479 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: 9, replica: 5 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -724.004739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.004739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.604739 (E_RNA) where: Base-Base interactions energy: -408.672 where: short stacking energy: -166.454 Base-Backbone interact. energy: 0.249 local terms energy: -193.181298 where: bonds (distance) C4'-P energy: -40.122 bonds (distance) P-C4' energy: -46.010 flat angles C4'-P-C4' energy: -47.460 flat angles P-C4'-P energy: -27.968 tors. eta vs tors. theta energy: -31.621 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: 10, replica: 1 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -583.959802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.959802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.959802 (E_RNA) where: Base-Base interactions energy: -326.541 where: short stacking energy: -137.755 Base-Backbone interact. energy: -1.444 local terms energy: -165.974960 where: bonds (distance) C4'-P energy: -41.666 bonds (distance) P-C4' energy: -40.249 flat angles C4'-P-C4' energy: -40.590 flat angles P-C4'-P energy: -17.931 tors. eta vs tors. theta energy: -25.539 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: 1, replica: 7 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -1051.273240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.273240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.673240 (E_RNA) where: Base-Base interactions energy: -649.218 where: short stacking energy: -252.255 Base-Backbone interact. energy: -2.878 local terms energy: -278.577533 where: bonds (distance) C4'-P energy: -51.545 bonds (distance) P-C4' energy: -56.089 flat angles C4'-P-C4' energy: -58.327 flat angles P-C4'-P energy: -43.965 tors. eta vs tors. theta energy: -68.652 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: 2, replica: 3 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -1012.033929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.033929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.433929 (E_RNA) where: Base-Base interactions energy: -630.156 where: short stacking energy: -245.229 Base-Backbone interact. energy: 1.961 local terms energy: -263.239118 where: bonds (distance) C4'-P energy: -48.393 bonds (distance) P-C4' energy: -50.530 flat angles C4'-P-C4' energy: -58.991 flat angles P-C4'-P energy: -41.155 tors. eta vs tors. theta energy: -64.170 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: 3, replica: 8 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -1005.071352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.071352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.671352 (E_RNA) where: Base-Base interactions energy: -587.737 where: short stacking energy: -255.018 Base-Backbone interact. energy: -1.900 local terms energy: -293.034601 where: bonds (distance) C4'-P energy: -51.122 bonds (distance) P-C4' energy: -62.722 flat angles C4'-P-C4' energy: -59.797 flat angles P-C4'-P energy: -43.301 tors. eta vs tors. theta energy: -76.094 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: 4, replica: 10 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -947.854785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.854785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.454785 (E_RNA) where: Base-Base interactions energy: -558.212 where: short stacking energy: -223.560 Base-Backbone interact. energy: -1.180 local terms energy: -266.062120 where: bonds (distance) C4'-P energy: -54.300 bonds (distance) P-C4' energy: -59.700 flat angles C4'-P-C4' energy: -55.207 flat angles P-C4'-P energy: -34.022 tors. eta vs tors. theta energy: -62.833 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: 5, replica: 9 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -898.345585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.345585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.545585 (E_RNA) where: Base-Base interactions energy: -544.845 where: short stacking energy: -213.745 Base-Backbone interact. energy: 2.025 local terms energy: -236.725132 where: bonds (distance) C4'-P energy: -38.326 bonds (distance) P-C4' energy: -48.974 flat angles C4'-P-C4' energy: -49.678 flat angles P-C4'-P energy: -37.549 tors. eta vs tors. theta energy: -62.198 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: 6, replica: 4 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -902.165185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.165185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.365185 (E_RNA) where: Base-Base interactions energy: -523.093 where: short stacking energy: -208.679 Base-Backbone interact. energy: -0.567 local terms energy: -259.705401 where: bonds (distance) C4'-P energy: -57.070 bonds (distance) P-C4' energy: -48.491 flat angles C4'-P-C4' energy: -55.760 flat angles P-C4'-P energy: -34.361 tors. eta vs tors. theta energy: -64.022 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: 2 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -848.184230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.184230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.384230 (E_RNA) where: Base-Base interactions energy: -498.925 where: short stacking energy: -195.177 Base-Backbone interact. energy: 1.128 local terms energy: -231.586913 where: bonds (distance) C4'-P energy: -43.546 bonds (distance) P-C4' energy: -44.387 flat angles C4'-P-C4' energy: -48.175 flat angles P-C4'-P energy: -40.500 tors. eta vs tors. theta energy: -54.979 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: 6 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -723.894067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.894067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.694067 (E_RNA) where: Base-Base interactions energy: -425.232 where: short stacking energy: -165.967 Base-Backbone interact. energy: -1.560 local terms energy: -208.901721 where: bonds (distance) C4'-P energy: -40.949 bonds (distance) P-C4' energy: -49.182 flat angles C4'-P-C4' energy: -51.388 flat angles P-C4'-P energy: -29.842 tors. eta vs tors. theta energy: -37.541 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: 9, replica: 5 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -697.746312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.746312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.946312 (E_RNA) where: Base-Base interactions energy: -384.034 where: short stacking energy: -142.694 Base-Backbone interact. energy: -1.151 local terms energy: -193.760904 where: bonds (distance) C4'-P energy: -54.796 bonds (distance) P-C4' energy: -52.534 flat angles C4'-P-C4' energy: -42.174 flat angles P-C4'-P energy: -22.736 tors. eta vs tors. theta energy: -21.521 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: 10, replica: 1 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -557.263368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.263368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.463368 (E_RNA) where: Base-Base interactions energy: -285.937 where: short stacking energy: -122.408 Base-Backbone interact. energy: 2.168 local terms energy: -181.694300 where: bonds (distance) C4'-P energy: -35.097 bonds (distance) P-C4' energy: -51.073 flat angles C4'-P-C4' energy: -46.173 flat angles P-C4'-P energy: -34.466 tors. eta vs tors. theta energy: -14.885 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: 1, replica: 7 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -1069.683165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.683165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.283165 (E_RNA) where: Base-Base interactions energy: -649.842 where: short stacking energy: -258.239 Base-Backbone interact. energy: -2.312 local terms energy: -295.129060 where: bonds (distance) C4'-P energy: -55.319 bonds (distance) P-C4' energy: -57.045 flat angles C4'-P-C4' energy: -59.033 flat angles P-C4'-P energy: -42.123 tors. eta vs tors. theta energy: -81.608 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: 2, replica: 3 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -1024.382360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.382360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.982360 (E_RNA) where: Base-Base interactions energy: -627.456 where: short stacking energy: -249.054 Base-Backbone interact. energy: -0.662 local terms energy: -273.864105 where: bonds (distance) C4'-P energy: -54.942 bonds (distance) P-C4' energy: -55.540 flat angles C4'-P-C4' energy: -50.085 flat angles P-C4'-P energy: -41.940 tors. eta vs tors. theta energy: -71.357 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: 3, replica: 8 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -978.555904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.555904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.755904 (E_RNA) where: Base-Base interactions energy: -578.660 where: short stacking energy: -239.014 Base-Backbone interact. energy: -1.959 local terms energy: -279.137270 where: bonds (distance) C4'-P energy: -50.458 bonds (distance) P-C4' energy: -58.154 flat angles C4'-P-C4' energy: -57.383 flat angles P-C4'-P energy: -39.431 tors. eta vs tors. theta energy: -73.711 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: 4, replica: 10 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -952.210512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.210512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.810512 (E_RNA) where: Base-Base interactions energy: -574.569 where: short stacking energy: -222.862 Base-Backbone interact. energy: -1.526 local terms energy: -253.716094 where: bonds (distance) C4'-P energy: -56.766 bonds (distance) P-C4' energy: -57.167 flat angles C4'-P-C4' energy: -49.753 flat angles P-C4'-P energy: -26.924 tors. eta vs tors. theta energy: -63.107 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: 5, replica: 9 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -901.906846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.906846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.706846 (E_RNA) where: Base-Base interactions energy: -537.957 where: short stacking energy: -216.667 Base-Backbone interact. energy: -1.133 local terms energy: -247.617569 where: bonds (distance) C4'-P energy: -45.369 bonds (distance) P-C4' energy: -51.121 flat angles C4'-P-C4' energy: -54.202 flat angles P-C4'-P energy: -36.917 tors. eta vs tors. theta energy: -60.009 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: 6, replica: 2 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -869.128622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.128622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.528622 (E_RNA) where: Base-Base interactions energy: -508.962 where: short stacking energy: -221.374 Base-Backbone interact. energy: 2.165 local terms energy: -241.731164 where: bonds (distance) C4'-P energy: -41.775 bonds (distance) P-C4' energy: -49.418 flat angles C4'-P-C4' energy: -53.933 flat angles P-C4'-P energy: -42.285 tors. eta vs tors. theta energy: -54.320 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: 7, replica: 4 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -876.087616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.087616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.687616 (E_RNA) where: Base-Base interactions energy: -528.110 where: short stacking energy: -227.055 Base-Backbone interact. energy: -1.689 local terms energy: -223.888580 where: bonds (distance) C4'-P energy: -34.500 bonds (distance) P-C4' energy: -46.065 flat angles C4'-P-C4' energy: -51.309 flat angles P-C4'-P energy: -28.776 tors. eta vs tors. theta energy: -63.238 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: 8, replica: 6 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -737.057324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.057324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.257324 (E_RNA) where: Base-Base interactions energy: -422.047 where: short stacking energy: -172.859 Base-Backbone interact. energy: -0.042 local terms energy: -223.168650 where: bonds (distance) C4'-P energy: -44.108 bonds (distance) P-C4' energy: -55.200 flat angles C4'-P-C4' energy: -49.798 flat angles P-C4'-P energy: -29.691 tors. eta vs tors. theta energy: -44.371 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: 5 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -684.215233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.215233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.815233 (E_RNA) where: Base-Base interactions energy: -371.921 where: short stacking energy: -143.921 Base-Backbone interact. energy: 0.515 local terms energy: -199.408583 where: bonds (distance) C4'-P energy: -47.036 bonds (distance) P-C4' energy: -51.164 flat angles C4'-P-C4' energy: -44.980 flat angles P-C4'-P energy: -33.260 tors. eta vs tors. theta energy: -22.968 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: 10, replica: 1 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -583.629549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.629549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.829549 (E_RNA) where: Base-Base interactions energy: -314.486 where: short stacking energy: -133.042 Base-Backbone interact. energy: -0.265 local terms energy: -177.078375 where: bonds (distance) C4'-P energy: -38.281 bonds (distance) P-C4' energy: -45.292 flat angles C4'-P-C4' energy: -47.604 flat angles P-C4'-P energy: -27.033 tors. eta vs tors. theta energy: -18.869 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: 1, replica: 7 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -1077.713992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.713992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.313992 (E_RNA) where: Base-Base interactions energy: -656.611 where: short stacking energy: -272.949 Base-Backbone interact. energy: -1.380 local terms energy: -297.323473 where: bonds (distance) C4'-P energy: -60.217 bonds (distance) P-C4' energy: -57.578 flat angles C4'-P-C4' energy: -58.369 flat angles P-C4'-P energy: -40.038 tors. eta vs tors. theta energy: -81.121 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: 2, replica: 3 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -1033.617521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.617521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.217521 (E_RNA) where: Base-Base interactions energy: -649.200 where: short stacking energy: -257.546 Base-Backbone interact. energy: -0.534 local terms energy: -261.482965 where: bonds (distance) C4'-P energy: -50.782 bonds (distance) P-C4' energy: -43.027 flat angles C4'-P-C4' energy: -58.915 flat angles P-C4'-P energy: -31.132 tors. eta vs tors. theta energy: -77.628 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: 3, replica: 8 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -985.593351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.593351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.793351 (E_RNA) where: Base-Base interactions energy: -590.617 where: short stacking energy: -252.348 Base-Backbone interact. energy: -0.490 local terms energy: -275.685409 where: bonds (distance) C4'-P energy: -55.726 bonds (distance) P-C4' energy: -45.648 flat angles C4'-P-C4' energy: -49.906 flat angles P-C4'-P energy: -43.606 tors. eta vs tors. theta energy: -80.799 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: 4, replica: 10 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -956.833632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.833632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.033632 (E_RNA) where: Base-Base interactions energy: -574.636 where: short stacking energy: -222.159 Base-Backbone interact. energy: 0.452 local terms energy: -263.849197 where: bonds (distance) C4'-P energy: -49.759 bonds (distance) P-C4' energy: -50.527 flat angles C4'-P-C4' energy: -58.031 flat angles P-C4'-P energy: -37.039 tors. eta vs tors. theta energy: -68.493 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: 5, replica: 9 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -891.703223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.703223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.103223 (E_RNA) where: Base-Base interactions energy: -531.730 where: short stacking energy: -208.398 Base-Backbone interact. energy: -0.392 local terms energy: -238.980630 where: bonds (distance) C4'-P energy: -45.701 bonds (distance) P-C4' energy: -51.016 flat angles C4'-P-C4' energy: -53.314 flat angles P-C4'-P energy: -36.056 tors. eta vs tors. theta energy: -52.893 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: 6, replica: 2 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -866.058515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.058515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.658515 (E_RNA) where: Base-Base interactions energy: -514.192 where: short stacking energy: -219.389 Base-Backbone interact. energy: 0.728 local terms energy: -230.194876 where: bonds (distance) C4'-P energy: -44.024 bonds (distance) P-C4' energy: -44.914 flat angles C4'-P-C4' energy: -50.039 flat angles P-C4'-P energy: -35.421 tors. eta vs tors. theta energy: -55.797 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: 7, replica: 4 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -876.196174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.196174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.796174 (E_RNA) where: Base-Base interactions energy: -516.342 where: short stacking energy: -217.939 Base-Backbone interact. energy: -0.661 local terms energy: -236.793540 where: bonds (distance) C4'-P energy: -47.634 bonds (distance) P-C4' energy: -53.727 flat angles C4'-P-C4' energy: -45.159 flat angles P-C4'-P energy: -29.080 tors. eta vs tors. theta energy: -61.193 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: 8, replica: 6 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -726.331141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.331141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.531141 (E_RNA) where: Base-Base interactions energy: -423.809 where: short stacking energy: -169.454 Base-Backbone interact. energy: -1.642 local terms energy: -209.079641 where: bonds (distance) C4'-P energy: -44.756 bonds (distance) P-C4' energy: -49.218 flat angles C4'-P-C4' energy: -53.534 flat angles P-C4'-P energy: -24.177 tors. eta vs tors. theta energy: -37.395 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: 5 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -671.165853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.165853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.965853 (E_RNA) where: Base-Base interactions energy: -360.555 where: short stacking energy: -155.059 Base-Backbone interact. energy: 3.146 local terms energy: -198.556796 where: bonds (distance) C4'-P energy: -40.976 bonds (distance) P-C4' energy: -45.012 flat angles C4'-P-C4' energy: -55.959 flat angles P-C4'-P energy: -26.042 tors. eta vs tors. theta energy: -30.567 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: 10, replica: 1 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -560.262953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.262953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.662953 (E_RNA) where: Base-Base interactions energy: -285.390 where: short stacking energy: -112.226 Base-Backbone interact. energy: 1.507 local terms energy: -182.780232 where: bonds (distance) C4'-P energy: -46.820 bonds (distance) P-C4' energy: -50.893 flat angles C4'-P-C4' energy: -37.182 flat angles P-C4'-P energy: -26.007 tors. eta vs tors. theta energy: -21.879 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: 1, replica: 7 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -1044.676501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.676501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.276501 (E_RNA) where: Base-Base interactions energy: -627.483 where: short stacking energy: -263.026 Base-Backbone interact. energy: -3.521 local terms energy: -291.272114 where: bonds (distance) C4'-P energy: -50.775 bonds (distance) P-C4' energy: -59.418 flat angles C4'-P-C4' energy: -59.287 flat angles P-C4'-P energy: -44.723 tors. eta vs tors. theta energy: -77.068 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: 2, replica: 3 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -1036.618034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.618034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.018034 (E_RNA) where: Base-Base interactions energy: -635.984 where: short stacking energy: -264.721 Base-Backbone interact. energy: -0.493 local terms energy: -279.540755 where: bonds (distance) C4'-P energy: -54.223 bonds (distance) P-C4' energy: -47.123 flat angles C4'-P-C4' energy: -63.205 flat angles P-C4'-P energy: -40.108 tors. eta vs tors. theta energy: -74.883 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: 3, replica: 8 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -986.370445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.370445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.370445 (E_RNA) where: Base-Base interactions energy: -586.685 where: short stacking energy: -254.953 Base-Backbone interact. energy: -1.127 local terms energy: -281.557736 where: bonds (distance) C4'-P energy: -54.892 bonds (distance) P-C4' energy: -54.306 flat angles C4'-P-C4' energy: -52.934 flat angles P-C4'-P energy: -45.067 tors. eta vs tors. theta energy: -74.359 Dist. restrs. and SS energy: -117.000 (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: 211 Temperature: 1.050000 Total energy: -937.391729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.391729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.591729 (E_RNA) where: Base-Base interactions energy: -559.511 where: short stacking energy: -236.868 Base-Backbone interact. energy: -1.482 local terms energy: -257.599439 where: bonds (distance) C4'-P energy: -50.118 bonds (distance) P-C4' energy: -45.300 flat angles C4'-P-C4' energy: -63.329 flat angles P-C4'-P energy: -37.718 tors. eta vs tors. theta energy: -61.135 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: 5, replica: 10 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -955.100016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.100016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.700016 (E_RNA) where: Base-Base interactions energy: -570.205 where: short stacking energy: -229.963 Base-Backbone interact. energy: -0.486 local terms energy: -262.008970 where: bonds (distance) C4'-P energy: -56.688 bonds (distance) P-C4' energy: -51.239 flat angles C4'-P-C4' energy: -54.140 flat angles P-C4'-P energy: -24.386 tors. eta vs tors. theta energy: -75.556 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: 6, replica: 4 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -862.413128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.413128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.813128 (E_RNA) where: Base-Base interactions energy: -498.431 where: short stacking energy: -207.863 Base-Backbone interact. energy: 0.587 local terms energy: -243.968589 where: bonds (distance) C4'-P energy: -52.930 bonds (distance) P-C4' energy: -45.462 flat angles C4'-P-C4' energy: -50.328 flat angles P-C4'-P energy: -31.891 tors. eta vs tors. theta energy: -63.358 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: 7, replica: 2 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -860.844976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.844976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.044976 (E_RNA) where: Base-Base interactions energy: -511.549 where: short stacking energy: -198.772 Base-Backbone interact. energy: -0.426 local terms energy: -230.070078 where: bonds (distance) C4'-P energy: -41.382 bonds (distance) P-C4' energy: -46.531 flat angles C4'-P-C4' energy: -53.583 flat angles P-C4'-P energy: -33.629 tors. eta vs tors. theta energy: -54.944 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: 6 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -717.435147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.435147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.635147 (E_RNA) where: Base-Base interactions energy: -422.030 where: short stacking energy: -170.680 Base-Backbone interact. energy: 0.803 local terms energy: -204.407989 where: bonds (distance) C4'-P energy: -41.933 bonds (distance) P-C4' energy: -42.450 flat angles C4'-P-C4' energy: -52.808 flat angles P-C4'-P energy: -32.258 tors. eta vs tors. theta energy: -34.960 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: 5 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -709.478677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.478677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.078677 (E_RNA) where: Base-Base interactions energy: -398.528 where: short stacking energy: -175.482 Base-Backbone interact. energy: 0.627 local terms energy: -189.178348 where: bonds (distance) C4'-P energy: -35.735 bonds (distance) P-C4' energy: -48.228 flat angles C4'-P-C4' energy: -42.329 flat angles P-C4'-P energy: -29.216 tors. eta vs tors. theta energy: -33.670 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: 10, replica: 1 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -577.806524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.806524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.406524 (E_RNA) where: Base-Base interactions energy: -314.131 where: short stacking energy: -146.638 Base-Backbone interact. energy: -1.344 local terms energy: -175.932145 where: bonds (distance) C4'-P energy: -43.125 bonds (distance) P-C4' energy: -31.912 flat angles C4'-P-C4' energy: -51.313 flat angles P-C4'-P energy: -25.246 tors. eta vs tors. theta energy: -24.336 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: 212 Temperature: 0.900000 Total energy: -1060.838557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.838557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.438557 (E_RNA) where: Base-Base interactions energy: -652.079 where: short stacking energy: -267.999 Base-Backbone interact. energy: -0.889 local terms energy: -285.471283 where: bonds (distance) C4'-P energy: -53.496 bonds (distance) P-C4' energy: -58.231 flat angles C4'-P-C4' energy: -58.462 flat angles P-C4'-P energy: -33.262 tors. eta vs tors. theta energy: -82.021 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: 2, replica: 3 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -1012.153952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.153952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.553952 (E_RNA) where: Base-Base interactions energy: -611.438 where: short stacking energy: -252.998 Base-Backbone interact. energy: -0.715 local terms energy: -279.400711 where: bonds (distance) C4'-P energy: -43.082 bonds (distance) P-C4' energy: -56.690 flat angles C4'-P-C4' energy: -62.085 flat angles P-C4'-P energy: -40.645 tors. eta vs tors. theta energy: -76.899 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: 3, replica: 8 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -991.196965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.196965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.596965 (E_RNA) where: Base-Base interactions energy: -596.605 where: short stacking energy: -247.572 Base-Backbone interact. energy: -1.326 local terms energy: -272.666540 where: bonds (distance) C4'-P energy: -51.948 bonds (distance) P-C4' energy: -54.839 flat angles C4'-P-C4' energy: -54.881 flat angles P-C4'-P energy: -37.424 tors. eta vs tors. theta energy: -73.574 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: 4, replica: 9 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -972.286115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.286115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.886115 (E_RNA) where: Base-Base interactions energy: -580.278 where: short stacking energy: -248.331 Base-Backbone interact. energy: -0.497 local terms energy: -269.110805 where: bonds (distance) C4'-P energy: -54.209 bonds (distance) P-C4' energy: -44.644 flat angles C4'-P-C4' energy: -53.892 flat angles P-C4'-P energy: -40.658 tors. eta vs tors. theta energy: -75.709 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: 5, replica: 4 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -912.812685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.812685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.412685 (E_RNA) where: Base-Base interactions energy: -529.044 where: short stacking energy: -227.144 Base-Backbone interact. energy: -0.837 local terms energy: -260.531774 where: bonds (distance) C4'-P energy: -45.985 bonds (distance) P-C4' energy: -57.155 flat angles C4'-P-C4' energy: -53.895 flat angles P-C4'-P energy: -33.991 tors. eta vs tors. theta energy: -69.506 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: 6, replica: 10 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -879.285489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.285489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.885489 (E_RNA) where: Base-Base interactions energy: -504.577 where: short stacking energy: -197.807 Base-Backbone interact. energy: -1.842 local terms energy: -250.466637 where: bonds (distance) C4'-P energy: -51.783 bonds (distance) P-C4' energy: -55.965 flat angles C4'-P-C4' energy: -48.150 flat angles P-C4'-P energy: -36.473 tors. eta vs tors. theta energy: -58.096 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: 7, replica: 2 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -857.677634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.677634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.277634 (E_RNA) where: Base-Base interactions energy: -517.961 where: short stacking energy: -202.836 Base-Backbone interact. energy: -1.348 local terms energy: -215.968413 where: bonds (distance) C4'-P energy: -44.099 bonds (distance) P-C4' energy: -42.708 flat angles C4'-P-C4' energy: -50.609 flat angles P-C4'-P energy: -32.723 tors. eta vs tors. theta energy: -45.830 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: 8, replica: 6 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -702.000150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.000150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.400150 (E_RNA) where: Base-Base interactions energy: -415.361 where: short stacking energy: -160.490 Base-Backbone interact. energy: -1.056 local terms energy: -191.982863 where: bonds (distance) C4'-P energy: -30.257 bonds (distance) P-C4' energy: -47.311 flat angles C4'-P-C4' energy: -50.825 flat angles P-C4'-P energy: -42.027 tors. eta vs tors. theta energy: -21.563 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: 9, replica: 5 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -717.586661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.586661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.986661 (E_RNA) where: Base-Base interactions energy: -400.503 where: short stacking energy: -163.692 Base-Backbone interact. energy: -0.686 local terms energy: -195.797181 where: bonds (distance) C4'-P energy: -40.140 bonds (distance) P-C4' energy: -48.387 flat angles C4'-P-C4' energy: -41.277 flat angles P-C4'-P energy: -34.065 tors. eta vs tors. theta energy: -31.927 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: 10, replica: 1 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -584.345810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.345810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.745810 (E_RNA) where: Base-Base interactions energy: -311.917 where: short stacking energy: -138.362 Base-Backbone interact. energy: -0.807 local terms energy: -178.022015 where: bonds (distance) C4'-P energy: -35.274 bonds (distance) P-C4' energy: -43.238 flat angles C4'-P-C4' energy: -42.945 flat angles P-C4'-P energy: -26.144 tors. eta vs tors. theta energy: -30.421 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: 1, replica: 7 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -1043.114298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.114298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.514298 (E_RNA) where: Base-Base interactions energy: -643.556 where: short stacking energy: -253.943 Base-Backbone interact. energy: 1.758 local terms energy: -280.717193 where: bonds (distance) C4'-P energy: -38.750 bonds (distance) P-C4' energy: -52.406 flat angles C4'-P-C4' energy: -63.156 flat angles P-C4'-P energy: -45.958 tors. eta vs tors. theta energy: -80.448 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: 2, replica: 3 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -1020.821806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.821806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.021806 (E_RNA) where: Base-Base interactions energy: -603.943 where: short stacking energy: -238.748 Base-Backbone interact. energy: -1.573 local terms energy: -296.505678 where: bonds (distance) C4'-P energy: -59.863 bonds (distance) P-C4' energy: -61.843 flat angles C4'-P-C4' energy: -59.501 flat angles P-C4'-P energy: -37.066 tors. eta vs tors. theta energy: -78.233 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: 3, replica: 8 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -971.735900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.735900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.135900 (E_RNA) where: Base-Base interactions energy: -563.920 where: short stacking energy: -223.506 Base-Backbone interact. energy: 0.836 local terms energy: -288.052598 where: bonds (distance) C4'-P energy: -60.378 bonds (distance) P-C4' energy: -59.358 flat angles C4'-P-C4' energy: -56.030 flat angles P-C4'-P energy: -39.744 tors. eta vs tors. theta energy: -72.541 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: 4, replica: 4 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -928.744735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.744735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.944735 (E_RNA) where: Base-Base interactions energy: -565.697 where: short stacking energy: -250.924 Base-Backbone interact. energy: -0.749 local terms energy: -243.498589 where: bonds (distance) C4'-P energy: -51.709 bonds (distance) P-C4' energy: -37.416 flat angles C4'-P-C4' energy: -58.406 flat angles P-C4'-P energy: -25.396 tors. eta vs tors. theta energy: -70.572 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: 5, replica: 9 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -930.775866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.775866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.375866 (E_RNA) where: Base-Base interactions energy: -549.521 where: short stacking energy: -219.297 Base-Backbone interact. energy: -0.631 local terms energy: -258.224740 where: bonds (distance) C4'-P energy: -53.439 bonds (distance) P-C4' energy: -47.673 flat angles C4'-P-C4' energy: -47.553 flat angles P-C4'-P energy: -41.971 tors. eta vs tors. theta energy: -67.589 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: 6, replica: 2 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -903.769096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.769096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.369096 (E_RNA) where: Base-Base interactions energy: -537.022 where: short stacking energy: -240.409 Base-Backbone interact. energy: -1.166 local terms energy: -243.180540 where: bonds (distance) C4'-P energy: -41.040 bonds (distance) P-C4' energy: -53.608 flat angles C4'-P-C4' energy: -56.958 flat angles P-C4'-P energy: -32.789 tors. eta vs tors. theta energy: -58.785 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: 7, replica: 10 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -864.893641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.893641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.893641 (E_RNA) where: Base-Base interactions energy: -514.270 where: short stacking energy: -194.854 Base-Backbone interact. energy: -0.656 local terms energy: -232.967667 where: bonds (distance) C4'-P energy: -55.712 bonds (distance) P-C4' energy: -36.874 flat angles C4'-P-C4' energy: -45.070 flat angles P-C4'-P energy: -39.356 tors. eta vs tors. theta energy: -55.956 Dist. restrs. and SS energy: -117.000 (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: 213 Temperature: 1.250000 Total energy: -716.497011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.497011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.897011 (E_RNA) where: Base-Base interactions energy: -398.806 where: short stacking energy: -165.927 Base-Backbone interact. energy: -0.560 local terms energy: -196.531789 where: bonds (distance) C4'-P energy: -44.577 bonds (distance) P-C4' energy: -50.029 flat angles C4'-P-C4' energy: -48.271 flat angles P-C4'-P energy: -16.925 tors. eta vs tors. theta energy: -36.729 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: 9, replica: 6 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -703.808656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.808656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.208656 (E_RNA) where: Base-Base interactions energy: -429.178 where: short stacking energy: -188.428 Base-Backbone interact. energy: -0.783 local terms energy: -189.246895 where: bonds (distance) C4'-P energy: -29.559 bonds (distance) P-C4' energy: -43.801 flat angles C4'-P-C4' energy: -51.956 flat angles P-C4'-P energy: -24.803 tors. eta vs tors. theta energy: -39.128 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: 1 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -547.955571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.955571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.555571 (E_RNA) where: Base-Base interactions energy: -297.484 where: short stacking energy: -126.714 Base-Backbone interact. energy: 0.043 local terms energy: -164.114772 where: bonds (distance) C4'-P energy: -45.814 bonds (distance) P-C4' energy: -38.144 flat angles C4'-P-C4' energy: -36.059 flat angles P-C4'-P energy: -22.262 tors. eta vs tors. theta energy: -21.836 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: 3 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -1030.063647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.063647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.663647 (E_RNA) where: Base-Base interactions energy: -622.255 where: short stacking energy: -251.700 Base-Backbone interact. energy: -1.241 local terms energy: -284.167440 where: bonds (distance) C4'-P energy: -56.512 bonds (distance) P-C4' energy: -57.616 flat angles C4'-P-C4' energy: -59.445 flat angles P-C4'-P energy: -42.328 tors. eta vs tors. theta energy: -68.267 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: 2, replica: 7 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -1036.285535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.285535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.685535 (E_RNA) where: Base-Base interactions energy: -631.797 where: short stacking energy: -269.010 Base-Backbone interact. energy: -1.042 local terms energy: -282.846908 where: bonds (distance) C4'-P energy: -49.645 bonds (distance) P-C4' energy: -55.251 flat angles C4'-P-C4' energy: -65.073 flat angles P-C4'-P energy: -29.555 tors. eta vs tors. theta energy: -83.323 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: 3, replica: 4 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -936.572859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.572859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.772859 (E_RNA) where: Base-Base interactions energy: -560.168 where: short stacking energy: -225.623 Base-Backbone interact. energy: -1.053 local terms energy: -256.551943 where: bonds (distance) C4'-P energy: -49.298 bonds (distance) P-C4' energy: -55.784 flat angles C4'-P-C4' energy: -59.328 flat angles P-C4'-P energy: -39.191 tors. eta vs tors. theta energy: -52.951 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: 4, replica: 8 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -959.783872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.783872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.383872 (E_RNA) where: Base-Base interactions energy: -565.065 where: short stacking energy: -214.381 Base-Backbone interact. energy: -1.063 local terms energy: -271.255439 where: bonds (distance) C4'-P energy: -47.474 bonds (distance) P-C4' energy: -54.261 flat angles C4'-P-C4' energy: -61.517 flat angles P-C4'-P energy: -40.102 tors. eta vs tors. theta energy: -67.903 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: 5, replica: 2 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -889.303404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.303404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.303404 (E_RNA) where: Base-Base interactions energy: -522.055 where: short stacking energy: -222.878 Base-Backbone interact. energy: -0.748 local terms energy: -249.500197 where: bonds (distance) C4'-P energy: -50.920 bonds (distance) P-C4' energy: -53.501 flat angles C4'-P-C4' energy: -47.429 flat angles P-C4'-P energy: -31.800 tors. eta vs tors. theta energy: -65.850 Dist. restrs. and SS energy: -117.000 (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: 214 Temperature: 1.150000 Total energy: -908.031402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.031402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.231402 (E_RNA) where: Base-Base interactions energy: -545.071 where: short stacking energy: -219.928 Base-Backbone interact. energy: -0.622 local terms energy: -243.538276 where: bonds (distance) C4'-P energy: -46.023 bonds (distance) P-C4' energy: -45.194 flat angles C4'-P-C4' energy: -48.715 flat angles P-C4'-P energy: -40.249 tors. eta vs tors. theta energy: -63.357 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: 10 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -878.877729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.877729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.277729 (E_RNA) where: Base-Base interactions energy: -541.132 where: short stacking energy: -211.982 Base-Backbone interact. energy: -0.548 local terms energy: -216.597546 where: bonds (distance) C4'-P energy: -45.107 bonds (distance) P-C4' energy: -40.919 flat angles C4'-P-C4' energy: -44.196 flat angles P-C4'-P energy: -30.517 tors. eta vs tors. theta energy: -55.859 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: 5 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -787.119505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.119505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.319505 (E_RNA) where: Base-Base interactions energy: -453.156 where: short stacking energy: -191.740 Base-Backbone interact. energy: 1.768 local terms energy: -216.931316 where: bonds (distance) C4'-P energy: -38.768 bonds (distance) P-C4' energy: -44.109 flat angles C4'-P-C4' energy: -51.097 flat angles P-C4'-P energy: -34.734 tors. eta vs tors. theta energy: -48.224 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: 9, replica: 6 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -702.824434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.824434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.024434 (E_RNA) where: Base-Base interactions energy: -411.384 where: short stacking energy: -160.982 Base-Backbone interact. energy: 0.675 local terms energy: -200.315229 where: bonds (distance) C4'-P energy: -38.010 bonds (distance) P-C4' energy: -57.399 flat angles C4'-P-C4' energy: -44.007 flat angles P-C4'-P energy: -26.234 tors. eta vs tors. theta energy: -34.665 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: 10, replica: 1 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -569.901825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.901825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.901825 (E_RNA) where: Base-Base interactions energy: -319.356 where: short stacking energy: -134.840 Base-Backbone interact. energy: 0.660 local terms energy: -161.205444 where: bonds (distance) C4'-P energy: -40.355 bonds (distance) P-C4' energy: -49.615 flat angles C4'-P-C4' energy: -44.470 flat angles P-C4'-P energy: -10.305 tors. eta vs tors. theta energy: -16.460 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: 1, replica: 3 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -1037.892797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.892797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.492797 (E_RNA) where: Base-Base interactions energy: -638.006 where: short stacking energy: -253.664 Base-Backbone interact. energy: 3.037 local terms energy: -280.523547 where: bonds (distance) C4'-P energy: -53.117 bonds (distance) P-C4' energy: -48.564 flat angles C4'-P-C4' energy: -56.333 flat angles P-C4'-P energy: -43.821 tors. eta vs tors. theta energy: -78.688 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: 2, replica: 7 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -1015.946062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.946062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.546062 (E_RNA) where: Base-Base interactions energy: -618.390 where: short stacking energy: -257.502 Base-Backbone interact. energy: -1.681 local terms energy: -273.475371 where: bonds (distance) C4'-P energy: -51.987 bonds (distance) P-C4' energy: -56.199 flat angles C4'-P-C4' energy: -54.020 flat angles P-C4'-P energy: -35.913 tors. eta vs tors. theta energy: -75.357 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: 3, replica: 4 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -954.874906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.874906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.474906 (E_RNA) where: Base-Base interactions energy: -570.600 where: short stacking energy: -232.839 Base-Backbone interact. energy: 0.957 local terms energy: -262.831302 where: bonds (distance) C4'-P energy: -54.412 bonds (distance) P-C4' energy: -49.834 flat angles C4'-P-C4' energy: -55.904 flat angles P-C4'-P energy: -41.139 tors. eta vs tors. theta energy: -61.543 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: 4, replica: 8 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -951.001755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.001755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.601755 (E_RNA) where: Base-Base interactions energy: -567.260 where: short stacking energy: -229.459 Base-Backbone interact. energy: -1.265 local terms energy: -260.076719 where: bonds (distance) C4'-P energy: -42.247 bonds (distance) P-C4' energy: -56.096 flat angles C4'-P-C4' energy: -55.241 flat angles P-C4'-P energy: -41.408 tors. eta vs tors. theta energy: -65.085 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: 5, replica: 2 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -923.303297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.303297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.903297 (E_RNA) where: Base-Base interactions energy: -567.149 where: short stacking energy: -240.264 Base-Backbone interact. energy: 0.558 local terms energy: -234.312461 where: bonds (distance) C4'-P energy: -43.617 bonds (distance) P-C4' energy: -48.847 flat angles C4'-P-C4' energy: -46.163 flat angles P-C4'-P energy: -35.714 tors. eta vs tors. theta energy: -59.972 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: 6, replica: 9 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -908.820005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.820005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.020005 (E_RNA) where: Base-Base interactions energy: -544.689 where: short stacking energy: -223.319 Base-Backbone interact. energy: -3.442 local terms energy: -241.889552 where: bonds (distance) C4'-P energy: -52.883 bonds (distance) P-C4' energy: -39.983 flat angles C4'-P-C4' energy: -55.328 flat angles P-C4'-P energy: -38.853 tors. eta vs tors. theta energy: -54.842 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: 10 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -861.484694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.484694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.884694 (E_RNA) where: Base-Base interactions energy: -511.051 where: short stacking energy: -217.025 Base-Backbone interact. energy: -0.740 local terms energy: -229.094026 where: bonds (distance) C4'-P energy: -48.554 bonds (distance) P-C4' energy: -50.785 flat angles C4'-P-C4' energy: -49.667 flat angles P-C4'-P energy: -24.203 tors. eta vs tors. theta energy: -55.886 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: 5 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -759.517146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.517146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.917146 (E_RNA) where: Base-Base interactions energy: -412.556 where: short stacking energy: -189.890 Base-Backbone interact. energy: -0.971 local terms energy: -225.389988 where: bonds (distance) C4'-P energy: -45.362 bonds (distance) P-C4' energy: -47.896 flat angles C4'-P-C4' energy: -53.314 flat angles P-C4'-P energy: -29.364 tors. eta vs tors. theta energy: -49.453 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: 9, replica: 6 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -712.476449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.476449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.676449 (E_RNA) where: Base-Base interactions energy: -406.422 where: short stacking energy: -166.447 Base-Backbone interact. energy: -2.288 local terms energy: -211.966491 where: bonds (distance) C4'-P energy: -41.973 bonds (distance) P-C4' energy: -51.344 flat angles C4'-P-C4' energy: -50.972 flat angles P-C4'-P energy: -29.268 tors. eta vs tors. theta energy: -38.409 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: 10, replica: 1 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -570.393053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.393053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.793053 (E_RNA) where: Base-Base interactions energy: -305.156 where: short stacking energy: -133.205 Base-Backbone interact. energy: 1.137 local terms energy: -172.773957 where: bonds (distance) C4'-P energy: -42.216 bonds (distance) P-C4' energy: -36.946 flat angles C4'-P-C4' energy: -46.803 flat angles P-C4'-P energy: -19.120 tors. eta vs tors. theta energy: -27.690 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: 1, replica: 3 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -1043.460869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.460869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.060869 (E_RNA) where: Base-Base interactions energy: -617.414 where: short stacking energy: -255.875 Base-Backbone interact. energy: -0.929 local terms energy: -302.717545 where: bonds (distance) C4'-P energy: -60.129 bonds (distance) P-C4' energy: -61.682 flat angles C4'-P-C4' energy: -57.709 flat angles P-C4'-P energy: -45.486 tors. eta vs tors. theta energy: -77.712 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: 2, replica: 7 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -1017.543547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.543547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.143547 (E_RNA) where: Base-Base interactions energy: -598.503 where: short stacking energy: -231.275 Base-Backbone interact. energy: -1.922 local terms energy: -294.717729 where: bonds (distance) C4'-P energy: -59.594 bonds (distance) P-C4' energy: -55.702 flat angles C4'-P-C4' energy: -62.974 flat angles P-C4'-P energy: -43.728 tors. eta vs tors. theta energy: -72.720 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: 3, replica: 8 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -979.534712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.534712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.134712 (E_RNA) where: Base-Base interactions energy: -601.812 where: short stacking energy: -231.743 Base-Backbone interact. energy: -0.585 local terms energy: -254.737927 where: bonds (distance) C4'-P energy: -49.707 bonds (distance) P-C4' energy: -49.083 flat angles C4'-P-C4' energy: -51.850 flat angles P-C4'-P energy: -39.887 tors. eta vs tors. theta energy: -64.210 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: 4, replica: 4 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -942.376211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.376211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.776211 (E_RNA) where: Base-Base interactions energy: -577.328 where: short stacking energy: -233.454 Base-Backbone interact. energy: -0.449 local terms energy: -243.998460 where: bonds (distance) C4'-P energy: -44.726 bonds (distance) P-C4' energy: -43.584 flat angles C4'-P-C4' energy: -54.461 flat angles P-C4'-P energy: -39.066 tors. eta vs tors. theta energy: -62.162 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: 5, replica: 9 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -953.535509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.535509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.735509 (E_RNA) where: Base-Base interactions energy: -575.598 where: short stacking energy: -231.986 Base-Backbone interact. energy: -1.047 local terms energy: -258.090102 where: bonds (distance) C4'-P energy: -33.924 bonds (distance) P-C4' energy: -49.688 flat angles C4'-P-C4' energy: -56.410 flat angles P-C4'-P energy: -44.548 tors. eta vs tors. theta energy: -73.520 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: 6, replica: 2 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -899.715923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.715923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.315923 (E_RNA) where: Base-Base interactions energy: -560.508 where: short stacking energy: -215.120 Base-Backbone interact. energy: -0.170 local terms energy: -216.637906 where: bonds (distance) C4'-P energy: -36.043 bonds (distance) P-C4' energy: -43.735 flat angles C4'-P-C4' energy: -49.363 flat angles P-C4'-P energy: -37.864 tors. eta vs tors. theta energy: -49.632 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: 7, replica: 10 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -845.821439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.821439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.021439 (E_RNA) where: Base-Base interactions energy: -498.967 where: short stacking energy: -204.427 Base-Backbone interact. energy: -0.698 local terms energy: -227.356501 where: bonds (distance) C4'-P energy: -47.134 bonds (distance) P-C4' energy: -51.111 flat angles C4'-P-C4' energy: -43.715 flat angles P-C4'-P energy: -31.031 tors. eta vs tors. theta energy: -54.365 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: 5 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -750.988695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.988695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.188695 (E_RNA) where: Base-Base interactions energy: -414.438 where: short stacking energy: -167.750 Base-Backbone interact. energy: 0.666 local terms energy: -218.416107 where: bonds (distance) C4'-P energy: -49.896 bonds (distance) P-C4' energy: -42.719 flat angles C4'-P-C4' energy: -51.005 flat angles P-C4'-P energy: -31.705 tors. eta vs tors. theta energy: -43.092 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: 9, replica: 6 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -711.665950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.665950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.065950 (E_RNA) where: Base-Base interactions energy: -412.576 where: short stacking energy: -165.889 Base-Backbone interact. energy: 1.300 local terms energy: -206.790123 where: bonds (distance) C4'-P energy: -45.715 bonds (distance) P-C4' energy: -54.509 flat angles C4'-P-C4' energy: -42.436 flat angles P-C4'-P energy: -36.418 tors. eta vs tors. theta energy: -27.712 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: 1 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -593.723862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.723862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.123862 (E_RNA) where: Base-Base interactions energy: -306.615 where: short stacking energy: -134.241 Base-Backbone interact. energy: 2.680 local terms energy: -196.189488 where: bonds (distance) C4'-P energy: -46.648 bonds (distance) P-C4' energy: -51.778 flat angles C4'-P-C4' energy: -45.155 flat angles P-C4'-P energy: -22.438 tors. eta vs tors. theta energy: -30.170 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: 1, replica: 3 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -1045.089796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.089796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.489796 (E_RNA) where: Base-Base interactions energy: -645.324 where: short stacking energy: -263.962 Base-Backbone interact. energy: -4.724 local terms energy: -274.441874 where: bonds (distance) C4'-P energy: -45.739 bonds (distance) P-C4' energy: -48.793 flat angles C4'-P-C4' energy: -56.688 flat angles P-C4'-P energy: -43.854 tors. eta vs tors. theta energy: -79.368 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: 2, replica: 7 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -1031.304424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.304424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.904424 (E_RNA) where: Base-Base interactions energy: -634.772 where: short stacking energy: -247.062 Base-Backbone interact. energy: -3.267 local terms energy: -270.865627 where: bonds (distance) C4'-P energy: -57.569 bonds (distance) P-C4' energy: -56.411 flat angles C4'-P-C4' energy: -60.042 flat angles P-C4'-P energy: -23.891 tors. eta vs tors. theta energy: -72.953 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: 3, replica: 8 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -983.804284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.804284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.404284 (E_RNA) where: Base-Base interactions energy: -579.380 where: short stacking energy: -229.633 Base-Backbone interact. energy: -2.720 local terms energy: -279.304772 where: bonds (distance) C4'-P energy: -54.077 bonds (distance) P-C4' energy: -56.952 flat angles C4'-P-C4' energy: -57.645 flat angles P-C4'-P energy: -34.985 tors. eta vs tors. theta energy: -75.646 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: 4, replica: 9 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -960.901149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.901149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.101149 (E_RNA) where: Base-Base interactions energy: -584.448 where: short stacking energy: -226.441 Base-Backbone interact. energy: 0.135 local terms energy: -257.788439 where: bonds (distance) C4'-P energy: -59.313 bonds (distance) P-C4' energy: -47.628 flat angles C4'-P-C4' energy: -47.594 flat angles P-C4'-P energy: -32.339 tors. eta vs tors. theta energy: -70.913 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: 5, replica: 4 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -920.008639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.008639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.608639 (E_RNA) where: Base-Base interactions energy: -544.564 where: short stacking energy: -230.316 Base-Backbone interact. energy: -1.348 local terms energy: -251.696854 where: bonds (distance) C4'-P energy: -47.514 bonds (distance) P-C4' energy: -55.237 flat angles C4'-P-C4' energy: -52.955 flat angles P-C4'-P energy: -35.428 tors. eta vs tors. theta energy: -60.564 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: 6, replica: 2 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -877.580934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.580934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.980934 (E_RNA) where: Base-Base interactions energy: -518.258 where: short stacking energy: -215.594 Base-Backbone interact. energy: -1.468 local terms energy: -237.254895 where: bonds (distance) C4'-P energy: -49.585 bonds (distance) P-C4' energy: -42.574 flat angles C4'-P-C4' energy: -56.008 flat angles P-C4'-P energy: -30.427 tors. eta vs tors. theta energy: -58.661 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: 7, replica: 10 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -867.409755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.409755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.009755 (E_RNA) where: Base-Base interactions energy: -511.750 where: short stacking energy: -218.435 Base-Backbone interact. energy: -0.905 local terms energy: -232.354813 where: bonds (distance) C4'-P energy: -34.901 bonds (distance) P-C4' energy: -49.440 flat angles C4'-P-C4' energy: -55.914 flat angles P-C4'-P energy: -33.720 tors. eta vs tors. theta energy: -58.380 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: 8, replica: 6 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -705.569953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.569953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.969953 (E_RNA) where: Base-Base interactions energy: -417.561 where: short stacking energy: -178.162 Base-Backbone interact. energy: 3.259 local terms energy: -197.667159 where: bonds (distance) C4'-P energy: -35.106 bonds (distance) P-C4' energy: -46.652 flat angles C4'-P-C4' energy: -48.601 flat angles P-C4'-P energy: -30.195 tors. eta vs tors. theta energy: -37.114 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: 9, replica: 5 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -708.275305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.275305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.875305 (E_RNA) where: Base-Base interactions energy: -390.935 where: short stacking energy: -168.509 Base-Backbone interact. energy: -0.832 local terms energy: -203.108887 where: bonds (distance) C4'-P energy: -39.359 bonds (distance) P-C4' energy: -46.526 flat angles C4'-P-C4' energy: -49.528 flat angles P-C4'-P energy: -26.129 tors. eta vs tors. theta energy: -41.567 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: 10, replica: 1 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -554.420069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.420069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.620069 (E_RNA) where: Base-Base interactions energy: -293.066 where: short stacking energy: -116.489 Base-Backbone interact. energy: -1.549 local terms energy: -168.005120 where: bonds (distance) C4'-P energy: -42.082 bonds (distance) P-C4' energy: -50.072 flat angles C4'-P-C4' energy: -45.946 flat angles P-C4'-P energy: -21.301 tors. eta vs tors. theta energy: -8.604 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: 1, replica: 7 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -1058.447842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.447842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.047842 (E_RNA) where: Base-Base interactions energy: -647.784 where: short stacking energy: -259.162 Base-Backbone interact. energy: -2.484 local terms energy: -285.779940 where: bonds (distance) C4'-P energy: -59.915 bonds (distance) P-C4' energy: -46.212 flat angles C4'-P-C4' energy: -62.565 flat angles P-C4'-P energy: -41.981 tors. eta vs tors. theta energy: -75.107 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: 2, replica: 3 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -1034.562855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.562855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.962855 (E_RNA) where: Base-Base interactions energy: -623.315 where: short stacking energy: -241.267 Base-Backbone interact. energy: -0.951 local terms energy: -289.696964 where: bonds (distance) C4'-P energy: -53.972 bonds (distance) P-C4' energy: -58.514 flat angles C4'-P-C4' energy: -58.769 flat angles P-C4'-P energy: -47.738 tors. eta vs tors. theta energy: -70.704 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: 3, replica: 8 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -993.962018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.962018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.162018 (E_RNA) where: Base-Base interactions energy: -591.514 where: short stacking energy: -248.039 Base-Backbone interact. energy: 0.428 local terms energy: -284.076255 where: bonds (distance) C4'-P energy: -50.119 bonds (distance) P-C4' energy: -53.952 flat angles C4'-P-C4' energy: -62.007 flat angles P-C4'-P energy: -47.049 tors. eta vs tors. theta energy: -70.950 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: 4, replica: 9 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -957.521003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.521003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.921003 (E_RNA) where: Base-Base interactions energy: -591.814 where: short stacking energy: -231.178 Base-Backbone interact. energy: -0.030 local terms energy: -245.076296 where: bonds (distance) C4'-P energy: -49.437 bonds (distance) P-C4' energy: -53.620 flat angles C4'-P-C4' energy: -48.744 flat angles P-C4'-P energy: -29.806 tors. eta vs tors. theta energy: -63.470 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: 5, replica: 2 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -879.972103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.972103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.372103 (E_RNA) where: Base-Base interactions energy: -528.703 where: short stacking energy: -223.375 Base-Backbone interact. energy: -0.333 local terms energy: -230.335923 where: bonds (distance) C4'-P energy: -54.152 bonds (distance) P-C4' energy: -42.978 flat angles C4'-P-C4' energy: -50.804 flat angles P-C4'-P energy: -28.278 tors. eta vs tors. theta energy: -54.124 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: 6, replica: 4 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -912.653242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.653242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.853242 (E_RNA) where: Base-Base interactions energy: -551.936 where: short stacking energy: -243.288 Base-Backbone interact. energy: -0.200 local terms energy: -241.716573 where: bonds (distance) C4'-P energy: -36.639 bonds (distance) P-C4' energy: -47.830 flat angles C4'-P-C4' energy: -53.443 flat angles P-C4'-P energy: -38.328 tors. eta vs tors. theta energy: -65.477 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: 10 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -869.197897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.197897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.597897 (E_RNA) where: Base-Base interactions energy: -520.125 where: short stacking energy: -214.524 Base-Backbone interact. energy: 0.048 local terms energy: -228.521222 where: bonds (distance) C4'-P energy: -41.431 bonds (distance) P-C4' energy: -47.524 flat angles C4'-P-C4' energy: -49.861 flat angles P-C4'-P energy: -33.124 tors. eta vs tors. theta energy: -56.580 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: 6 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -725.647633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.647633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.647633 (E_RNA) where: Base-Base interactions energy: -428.168 where: short stacking energy: -174.006 Base-Backbone interact. energy: -0.227 local terms energy: -207.252568 where: bonds (distance) C4'-P energy: -39.324 bonds (distance) P-C4' energy: -39.411 flat angles C4'-P-C4' energy: -53.218 flat angles P-C4'-P energy: -35.178 tors. eta vs tors. theta energy: -40.121 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: 9, replica: 1 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -594.084669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.084669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.484669 (E_RNA) where: Base-Base interactions energy: -299.508 where: short stacking energy: -134.638 Base-Backbone interact. energy: -0.663 local terms energy: -200.313231 where: bonds (distance) C4'-P energy: -42.088 bonds (distance) P-C4' energy: -55.560 flat angles C4'-P-C4' energy: -46.558 flat angles P-C4'-P energy: -28.232 tors. eta vs tors. theta energy: -27.875 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: 5 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -681.886989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.886989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.086989 (E_RNA) where: Base-Base interactions energy: -374.685 where: short stacking energy: -150.085 Base-Backbone interact. energy: -1.218 local terms energy: -187.183951 where: bonds (distance) C4'-P energy: -55.519 bonds (distance) P-C4' energy: -28.673 flat angles C4'-P-C4' energy: -43.354 flat angles P-C4'-P energy: -35.400 tors. eta vs tors. theta energy: -24.239 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: 1, replica: 7 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -1045.912021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.912021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.512021 (E_RNA) where: Base-Base interactions energy: -636.233 where: short stacking energy: -254.101 Base-Backbone interact. energy: -1.889 local terms energy: -285.390722 where: bonds (distance) C4'-P energy: -46.867 bonds (distance) P-C4' energy: -57.361 flat angles C4'-P-C4' energy: -60.338 flat angles P-C4'-P energy: -48.134 tors. eta vs tors. theta energy: -72.692 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: 2, replica: 3 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -1043.881283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.881283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.481283 (E_RNA) where: Base-Base interactions energy: -625.008 where: short stacking energy: -249.672 Base-Backbone interact. energy: -0.962 local terms energy: -295.511210 where: bonds (distance) C4'-P energy: -57.094 bonds (distance) P-C4' energy: -59.986 flat angles C4'-P-C4' energy: -62.165 flat angles P-C4'-P energy: -42.422 tors. eta vs tors. theta energy: -73.844 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: 3, replica: 8 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -976.673453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.673453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.273453 (E_RNA) where: Base-Base interactions energy: -581.971 where: short stacking energy: -237.570 Base-Backbone interact. energy: -0.810 local terms energy: -271.492838 where: bonds (distance) C4'-P energy: -50.754 bonds (distance) P-C4' energy: -56.028 flat angles C4'-P-C4' energy: -60.049 flat angles P-C4'-P energy: -40.340 tors. eta vs tors. theta energy: -64.321 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: 4, replica: 9 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -951.017968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.017968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.417968 (E_RNA) where: Base-Base interactions energy: -566.954 where: short stacking energy: -235.255 Base-Backbone interact. energy: -1.855 local terms energy: -261.608966 where: bonds (distance) C4'-P energy: -54.641 bonds (distance) P-C4' energy: -50.328 flat angles C4'-P-C4' energy: -52.573 flat angles P-C4'-P energy: -36.491 tors. eta vs tors. theta energy: -67.576 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: 5, replica: 2 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -916.083443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.083443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.683443 (E_RNA) where: Base-Base interactions energy: -552.652 where: short stacking energy: -231.745 Base-Backbone interact. energy: -0.762 local terms energy: -240.269893 where: bonds (distance) C4'-P energy: -41.628 bonds (distance) P-C4' energy: -43.031 flat angles C4'-P-C4' energy: -54.407 flat angles P-C4'-P energy: -32.852 tors. eta vs tors. theta energy: -68.351 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: 6, replica: 4 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -851.726558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.726558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.326558 (E_RNA) where: Base-Base interactions energy: -504.962 where: short stacking energy: -196.549 Base-Backbone interact. energy: 0.038 local terms energy: -224.402597 where: bonds (distance) C4'-P energy: -43.146 bonds (distance) P-C4' energy: -34.319 flat angles C4'-P-C4' energy: -59.727 flat angles P-C4'-P energy: -34.829 tors. eta vs tors. theta energy: -52.381 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: 7, replica: 10 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -859.976235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.976235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.376235 (E_RNA) where: Base-Base interactions energy: -511.899 where: short stacking energy: -226.489 Base-Backbone interact. energy: 2.626 local terms energy: -230.103565 where: bonds (distance) C4'-P energy: -46.965 bonds (distance) P-C4' energy: -36.366 flat angles C4'-P-C4' energy: -49.624 flat angles P-C4'-P energy: -37.391 tors. eta vs tors. theta energy: -59.757 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: 6 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -733.975876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.975876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.175876 (E_RNA) where: Base-Base interactions energy: -421.085 where: short stacking energy: -181.306 Base-Backbone interact. energy: 3.401 local terms energy: -224.491718 where: bonds (distance) C4'-P energy: -36.378 bonds (distance) P-C4' energy: -52.051 flat angles C4'-P-C4' energy: -48.430 flat angles P-C4'-P energy: -41.357 tors. eta vs tors. theta energy: -46.276 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: 1 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -595.884119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.884119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.284119 (E_RNA) where: Base-Base interactions energy: -318.372 where: short stacking energy: -138.582 Base-Backbone interact. energy: -0.801 local terms energy: -183.111191 where: bonds (distance) C4'-P energy: -42.733 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -37.190 flat angles P-C4'-P energy: -29.104 tors. eta vs tors. theta energy: -26.141 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: 5 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -684.567885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.567885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.567885 (E_RNA) where: Base-Base interactions energy: -360.129 where: short stacking energy: -149.741 Base-Backbone interact. energy: 0.972 local terms energy: -208.410499 where: bonds (distance) C4'-P energy: -44.376 bonds (distance) P-C4' energy: -43.696 flat angles C4'-P-C4' energy: -54.829 flat angles P-C4'-P energy: -30.732 tors. eta vs tors. theta energy: -34.778 Dist. restrs. and SS energy: -117.000 (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: 220 Temperature: 0.900000 Total energy: -1076.750359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.750359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.350359 (E_RNA) where: Base-Base interactions energy: -660.589 where: short stacking energy: -274.976 Base-Backbone interact. energy: -2.688 local terms energy: -291.073619 where: bonds (distance) C4'-P energy: -53.777 bonds (distance) P-C4' energy: -59.187 flat angles C4'-P-C4' energy: -64.193 flat angles P-C4'-P energy: -33.249 tors. eta vs tors. theta energy: -80.668 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: 2, replica: 3 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -1032.196282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.196282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.596282 (E_RNA) where: Base-Base interactions energy: -635.126 where: short stacking energy: -259.326 Base-Backbone interact. energy: -1.123 local terms energy: -275.346676 where: bonds (distance) C4'-P energy: -53.796 bonds (distance) P-C4' energy: -55.213 flat angles C4'-P-C4' energy: -56.451 flat angles P-C4'-P energy: -40.061 tors. eta vs tors. theta energy: -69.826 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: 3, replica: 8 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -992.164055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.164055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.564055 (E_RNA) where: Base-Base interactions energy: -610.371 where: short stacking energy: -249.985 Base-Backbone interact. energy: -1.109 local terms energy: -260.083634 where: bonds (distance) C4'-P energy: -52.635 bonds (distance) P-C4' energy: -47.823 flat angles C4'-P-C4' energy: -45.423 flat angles P-C4'-P energy: -40.711 tors. eta vs tors. theta energy: -73.491 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: 4, replica: 9 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -1008.121326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.121326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.521326 (E_RNA) where: Base-Base interactions energy: -613.703 where: short stacking energy: -253.608 Base-Backbone interact. energy: -0.892 local terms energy: -272.926668 where: bonds (distance) C4'-P energy: -47.190 bonds (distance) P-C4' energy: -47.975 flat angles C4'-P-C4' energy: -62.832 flat angles P-C4'-P energy: -41.031 tors. eta vs tors. theta energy: -73.900 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: 5, replica: 2 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -886.992212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.992212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.392212 (E_RNA) where: Base-Base interactions energy: -524.329 where: short stacking energy: -185.889 Base-Backbone interact. energy: -1.767 local terms energy: -240.296166 where: bonds (distance) C4'-P energy: -56.866 bonds (distance) P-C4' energy: -49.871 flat angles C4'-P-C4' energy: -53.804 flat angles P-C4'-P energy: -37.388 tors. eta vs tors. theta energy: -42.369 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: 6, replica: 4 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -863.837893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.837893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.037893 (E_RNA) where: Base-Base interactions energy: -517.410 where: short stacking energy: -207.233 Base-Backbone interact. energy: -1.361 local terms energy: -226.266971 where: bonds (distance) C4'-P energy: -46.070 bonds (distance) P-C4' energy: -55.468 flat angles C4'-P-C4' energy: -42.518 flat angles P-C4'-P energy: -27.389 tors. eta vs tors. theta energy: -54.822 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: 10 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -833.673048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.673048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.073048 (E_RNA) where: Base-Base interactions energy: -487.580 where: short stacking energy: -193.062 Base-Backbone interact. energy: 6.128 local terms energy: -231.621110 where: bonds (distance) C4'-P energy: -32.884 bonds (distance) P-C4' energy: -50.961 flat angles C4'-P-C4' energy: -51.393 flat angles P-C4'-P energy: -40.580 tors. eta vs tors. theta energy: -55.803 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: 6 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -706.596763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.596763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.396763 (E_RNA) where: Base-Base interactions energy: -426.016 where: short stacking energy: -188.567 Base-Backbone interact. energy: 2.825 local terms energy: -195.205647 where: bonds (distance) C4'-P energy: -43.186 bonds (distance) P-C4' energy: -45.891 flat angles C4'-P-C4' energy: -49.497 flat angles P-C4'-P energy: -15.133 tors. eta vs tors. theta energy: -41.499 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: 9, replica: 5 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -709.259922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.259922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.459922 (E_RNA) where: Base-Base interactions energy: -370.470 where: short stacking energy: -166.234 Base-Backbone interact. energy: 1.427 local terms energy: -221.416710 where: bonds (distance) C4'-P energy: -49.950 bonds (distance) P-C4' energy: -47.407 flat angles C4'-P-C4' energy: -54.977 flat angles P-C4'-P energy: -28.852 tors. eta vs tors. theta energy: -40.231 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: 10, replica: 1 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -566.697337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.697337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.897337 (E_RNA) where: Base-Base interactions energy: -299.858 where: short stacking energy: -131.266 Base-Backbone interact. energy: -0.273 local terms energy: -174.766391 where: bonds (distance) C4'-P energy: -39.878 bonds (distance) P-C4' energy: -44.604 flat angles C4'-P-C4' energy: -48.287 flat angles P-C4'-P energy: -20.833 tors. eta vs tors. theta energy: -21.165 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: 1, replica: 7 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -1065.168079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.168079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.568079 (E_RNA) where: Base-Base interactions energy: -673.329 where: short stacking energy: -264.786 Base-Backbone interact. energy: -1.505 local terms energy: -269.733640 where: bonds (distance) C4'-P energy: -50.576 bonds (distance) P-C4' energy: -52.690 flat angles C4'-P-C4' energy: -58.680 flat angles P-C4'-P energy: -35.216 tors. eta vs tors. theta energy: -72.572 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: 2, replica: 3 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -1022.067834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.067834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.667834 (E_RNA) where: Base-Base interactions energy: -634.412 where: short stacking energy: -258.968 Base-Backbone interact. energy: 1.506 local terms energy: -266.762103 where: bonds (distance) C4'-P energy: -48.685 bonds (distance) P-C4' energy: -55.492 flat angles C4'-P-C4' energy: -49.837 flat angles P-C4'-P energy: -38.006 tors. eta vs tors. theta energy: -74.742 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: 3, replica: 8 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -987.839967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.839967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.239967 (E_RNA) where: Base-Base interactions energy: -599.228 where: short stacking energy: -236.331 Base-Backbone interact. energy: -0.286 local terms energy: -267.725779 where: bonds (distance) C4'-P energy: -51.591 bonds (distance) P-C4' energy: -56.853 flat angles C4'-P-C4' energy: -57.050 flat angles P-C4'-P energy: -43.496 tors. eta vs tors. theta energy: -58.736 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: 4, replica: 9 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -972.559933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.559933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.159933 (E_RNA) where: Base-Base interactions energy: -605.926 where: short stacking energy: -253.964 Base-Backbone interact. energy: 1.138 local terms energy: -245.371761 where: bonds (distance) C4'-P energy: -49.068 bonds (distance) P-C4' energy: -42.505 flat angles C4'-P-C4' energy: -56.399 flat angles P-C4'-P energy: -36.882 tors. eta vs tors. theta energy: -60.518 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: 5, replica: 2 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -904.874318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.874318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.274318 (E_RNA) where: Base-Base interactions energy: -537.886 where: short stacking energy: -218.363 Base-Backbone interact. energy: -2.290 local terms energy: -244.097961 where: bonds (distance) C4'-P energy: -43.407 bonds (distance) P-C4' energy: -55.793 flat angles C4'-P-C4' energy: -49.524 flat angles P-C4'-P energy: -37.420 tors. eta vs tors. theta energy: -57.955 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: 6, replica: 10 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -903.643859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.643859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.043859 (E_RNA) where: Base-Base interactions energy: -535.125 where: short stacking energy: -216.630 Base-Backbone interact. energy: 0.814 local terms energy: -248.732679 where: bonds (distance) C4'-P energy: -51.119 bonds (distance) P-C4' energy: -43.588 flat angles C4'-P-C4' energy: -54.091 flat angles P-C4'-P energy: -40.563 tors. eta vs tors. theta energy: -59.371 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: 7, replica: 4 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -879.812020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.812020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.012020 (E_RNA) where: Base-Base interactions energy: -539.722 where: short stacking energy: -214.897 Base-Backbone interact. energy: -0.603 local terms energy: -220.687306 where: bonds (distance) C4'-P energy: -39.758 bonds (distance) P-C4' energy: -56.928 flat angles C4'-P-C4' energy: -54.604 flat angles P-C4'-P energy: -19.640 tors. eta vs tors. theta energy: -49.757 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: 5 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -723.645799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.645799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.645799 (E_RNA) where: Base-Base interactions energy: -389.062 where: short stacking energy: -168.701 Base-Backbone interact. energy: -0.849 local terms energy: -216.734371 where: bonds (distance) C4'-P energy: -45.056 bonds (distance) P-C4' energy: -46.333 flat angles C4'-P-C4' energy: -50.285 flat angles P-C4'-P energy: -36.200 tors. eta vs tors. theta energy: -38.861 Dist. restrs. and SS energy: -117.000 (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: 221 Temperature: 1.300000 Total energy: -719.291886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.291886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.491886 (E_RNA) where: Base-Base interactions energy: -413.335 where: short stacking energy: -179.622 Base-Backbone interact. energy: 0.277 local terms energy: -214.434207 where: bonds (distance) C4'-P energy: -46.700 bonds (distance) P-C4' energy: -51.756 flat angles C4'-P-C4' energy: -42.490 flat angles P-C4'-P energy: -35.035 tors. eta vs tors. theta energy: -38.453 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: 10, replica: 1 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -565.715649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.715649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.715649 (E_RNA) where: Base-Base interactions energy: -297.175 where: short stacking energy: -129.267 Base-Backbone interact. energy: -1.134 local terms energy: -177.406181 where: bonds (distance) C4'-P energy: -41.931 bonds (distance) P-C4' energy: -32.260 flat angles C4'-P-C4' energy: -43.672 flat angles P-C4'-P energy: -31.319 tors. eta vs tors. theta energy: -28.224 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: 1, replica: 7 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -1055.602189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.602189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.202189 (E_RNA) where: Base-Base interactions energy: -654.677 where: short stacking energy: -264.062 Base-Backbone interact. energy: -1.536 local terms energy: -276.988740 where: bonds (distance) C4'-P energy: -52.207 bonds (distance) P-C4' energy: -50.227 flat angles C4'-P-C4' energy: -56.264 flat angles P-C4'-P energy: -39.731 tors. eta vs tors. theta energy: -78.559 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: 2, replica: 3 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -1012.759846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.759846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.359846 (E_RNA) where: Base-Base interactions energy: -606.693 where: short stacking energy: -247.648 Base-Backbone interact. energy: 0.706 local terms energy: -284.372927 where: bonds (distance) C4'-P energy: -53.669 bonds (distance) P-C4' energy: -54.381 flat angles C4'-P-C4' energy: -63.407 flat angles P-C4'-P energy: -42.055 tors. eta vs tors. theta energy: -70.860 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: 3, replica: 8 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -980.822752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.822752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.422752 (E_RNA) where: Base-Base interactions energy: -585.427 where: short stacking energy: -231.521 Base-Backbone interact. energy: 0.645 local terms energy: -273.640027 where: bonds (distance) C4'-P energy: -47.100 bonds (distance) P-C4' energy: -55.901 flat angles C4'-P-C4' energy: -61.642 flat angles P-C4'-P energy: -39.755 tors. eta vs tors. theta energy: -69.242 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: 4, replica: 9 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -954.793682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.793682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.193682 (E_RNA) where: Base-Base interactions energy: -566.839 where: short stacking energy: -233.790 Base-Backbone interact. energy: -1.931 local terms energy: -265.422776 where: bonds (distance) C4'-P energy: -52.953 bonds (distance) P-C4' energy: -48.651 flat angles C4'-P-C4' energy: -55.995 flat angles P-C4'-P energy: -38.499 tors. eta vs tors. theta energy: -69.324 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: 5, replica: 10 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -872.033234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.033234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.033234 (E_RNA) where: Base-Base interactions energy: -517.189 where: short stacking energy: -218.209 Base-Backbone interact. energy: -0.242 local terms energy: -237.602104 where: bonds (distance) C4'-P energy: -48.541 bonds (distance) P-C4' energy: -51.509 flat angles C4'-P-C4' energy: -53.066 flat angles P-C4'-P energy: -31.941 tors. eta vs tors. theta energy: -52.546 Dist. restrs. and SS energy: -117.000 (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: 222 Temperature: 1.150000 Total energy: -876.848035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.848035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.448035 (E_RNA) where: Base-Base interactions energy: -544.999 where: short stacking energy: -233.259 Base-Backbone interact. energy: -1.105 local terms energy: -208.343187 where: bonds (distance) C4'-P energy: -38.116 bonds (distance) P-C4' energy: -45.107 flat angles C4'-P-C4' energy: -50.768 flat angles P-C4'-P energy: -20.837 tors. eta vs tors. theta energy: -53.516 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: 7, replica: 4 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -850.651524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.651524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.851524 (E_RNA) where: Base-Base interactions energy: -496.401 where: short stacking energy: -193.020 Base-Backbone interact. energy: -0.370 local terms energy: -235.080481 where: bonds (distance) C4'-P energy: -46.041 bonds (distance) P-C4' energy: -50.495 flat angles C4'-P-C4' energy: -51.107 flat angles P-C4'-P energy: -37.283 tors. eta vs tors. theta energy: -50.155 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: 5 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -757.660570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.660570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.860570 (E_RNA) where: Base-Base interactions energy: -415.762 where: short stacking energy: -170.607 Base-Backbone interact. energy: -0.475 local terms energy: -222.623474 where: bonds (distance) C4'-P energy: -55.981 bonds (distance) P-C4' energy: -41.922 flat angles C4'-P-C4' energy: -51.688 flat angles P-C4'-P energy: -33.104 tors. eta vs tors. theta energy: -39.929 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: 9, replica: 6 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -692.168633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.168633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.968633 (E_RNA) where: Base-Base interactions energy: -402.395 where: short stacking energy: -160.864 Base-Backbone interact. energy: 0.720 local terms energy: -202.293011 where: bonds (distance) C4'-P energy: -51.186 bonds (distance) P-C4' energy: -49.127 flat angles C4'-P-C4' energy: -42.003 flat angles P-C4'-P energy: -28.052 tors. eta vs tors. theta energy: -31.924 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: 10, replica: 1 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -584.157552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.157552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.157552 (E_RNA) where: Base-Base interactions energy: -313.983 where: short stacking energy: -148.174 Base-Backbone interact. energy: 4.267 local terms energy: -184.442136 where: bonds (distance) C4'-P energy: -43.106 bonds (distance) P-C4' energy: -38.644 flat angles C4'-P-C4' energy: -50.518 flat angles P-C4'-P energy: -19.676 tors. eta vs tors. theta energy: -32.497 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: 1, replica: 7 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -1063.198171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.198171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.198171 (E_RNA) where: Base-Base interactions energy: -654.207 where: short stacking energy: -258.155 Base-Backbone interact. energy: -0.729 local terms energy: -291.262702 where: bonds (distance) C4'-P energy: -48.601 bonds (distance) P-C4' energy: -58.587 flat angles C4'-P-C4' energy: -62.764 flat angles P-C4'-P energy: -40.374 tors. eta vs tors. theta energy: -80.937 Dist. restrs. and SS energy: -117.000 (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: 223 Temperature: 0.950000 Total energy: -1020.521123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.521123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.121123 (E_RNA) where: Base-Base interactions energy: -611.627 where: short stacking energy: -256.685 Base-Backbone interact. energy: 1.046 local terms energy: -287.539608 where: bonds (distance) C4'-P energy: -55.936 bonds (distance) P-C4' energy: -54.306 flat angles C4'-P-C4' energy: -63.263 flat angles P-C4'-P energy: -36.044 tors. eta vs tors. theta energy: -77.991 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: 3, replica: 8 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -988.872024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.872024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.472024 (E_RNA) where: Base-Base interactions energy: -592.914 where: short stacking energy: -226.395 Base-Backbone interact. energy: -0.745 local terms energy: -272.813244 where: bonds (distance) C4'-P energy: -54.626 bonds (distance) P-C4' energy: -49.726 flat angles C4'-P-C4' energy: -57.760 flat angles P-C4'-P energy: -42.155 tors. eta vs tors. theta energy: -68.547 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: 4, replica: 9 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -967.936767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.936767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.536767 (E_RNA) where: Base-Base interactions energy: -582.258 where: short stacking energy: -235.777 Base-Backbone interact. energy: -0.322 local terms energy: -262.956553 where: bonds (distance) C4'-P energy: -52.043 bonds (distance) P-C4' energy: -51.794 flat angles C4'-P-C4' energy: -56.903 flat angles P-C4'-P energy: -28.698 tors. eta vs tors. theta energy: -73.518 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: 5, replica: 10 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -901.291188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.291188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.691188 (E_RNA) where: Base-Base interactions energy: -537.142 where: short stacking energy: -210.418 Base-Backbone interact. energy: -1.687 local terms energy: -241.862074 where: bonds (distance) C4'-P energy: -47.670 bonds (distance) P-C4' energy: -54.661 flat angles C4'-P-C4' energy: -53.977 flat angles P-C4'-P energy: -29.396 tors. eta vs tors. theta energy: -56.159 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: 6, replica: 2 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -890.800433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.800433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.400433 (E_RNA) where: Base-Base interactions energy: -535.860 where: short stacking energy: -223.760 Base-Backbone interact. energy: -1.048 local terms energy: -231.492423 where: bonds (distance) C4'-P energy: -48.921 bonds (distance) P-C4' energy: -50.681 flat angles C4'-P-C4' energy: -53.135 flat angles P-C4'-P energy: -21.609 tors. eta vs tors. theta energy: -57.147 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: 7, replica: 4 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -757.430309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.430309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.430309 (E_RNA) where: Base-Base interactions energy: -419.658 where: short stacking energy: -145.702 Base-Backbone interact. energy: -2.023 local terms energy: -218.749620 where: bonds (distance) C4'-P energy: -39.732 bonds (distance) P-C4' energy: -57.359 flat angles C4'-P-C4' energy: -51.447 flat angles P-C4'-P energy: -38.373 tors. eta vs tors. theta energy: -31.838 Dist. restrs. and SS energy: -117.000 (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: 223 Temperature: 1.250000 Total energy: -748.559764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.559764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.759764 (E_RNA) where: Base-Base interactions energy: -435.817 where: short stacking energy: -167.323 Base-Backbone interact. energy: 0.605 local terms energy: -194.548205 where: bonds (distance) C4'-P energy: -40.423 bonds (distance) P-C4' energy: -44.470 flat angles C4'-P-C4' energy: -49.214 flat angles P-C4'-P energy: -22.459 tors. eta vs tors. theta energy: -37.982 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: 9, replica: 6 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -672.499639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.499639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.899639 (E_RNA) where: Base-Base interactions energy: -391.034 where: short stacking energy: -156.065 Base-Backbone interact. energy: 1.816 local terms energy: -189.680946 where: bonds (distance) C4'-P energy: -46.089 bonds (distance) P-C4' energy: -48.378 flat angles C4'-P-C4' energy: -43.655 flat angles P-C4'-P energy: -24.832 tors. eta vs tors. theta energy: -26.728 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: 1 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -579.168558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.168558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.568558 (E_RNA) where: Base-Base interactions energy: -294.318 where: short stacking energy: -125.422 Base-Backbone interact. energy: 0.723 local terms energy: -191.973502 where: bonds (distance) C4'-P energy: -43.762 bonds (distance) P-C4' energy: -43.631 flat angles C4'-P-C4' energy: -46.366 flat angles P-C4'-P energy: -36.419 tors. eta vs tors. theta energy: -21.796 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: 1, replica: 7 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -1063.736846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.736846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.336846 (E_RNA) where: Base-Base interactions energy: -653.070 where: short stacking energy: -260.732 Base-Backbone interact. energy: -1.237 local terms energy: -287.029434 where: bonds (distance) C4'-P energy: -54.545 bonds (distance) P-C4' energy: -52.123 flat angles C4'-P-C4' energy: -63.118 flat angles P-C4'-P energy: -41.527 tors. eta vs tors. theta energy: -75.716 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: 2, replica: 3 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -1006.814435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.814435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.414435 (E_RNA) where: Base-Base interactions energy: -613.992 where: short stacking energy: -261.268 Base-Backbone interact. energy: -0.519 local terms energy: -269.903223 where: bonds (distance) C4'-P energy: -43.601 bonds (distance) P-C4' energy: -57.898 flat angles C4'-P-C4' energy: -56.309 flat angles P-C4'-P energy: -38.090 tors. eta vs tors. theta energy: -74.005 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: 3, replica: 8 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -992.657721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.657721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.057721 (E_RNA) where: Base-Base interactions energy: -603.163 where: short stacking energy: -252.879 Base-Backbone interact. energy: -1.743 local terms energy: -267.151100 where: bonds (distance) C4'-P energy: -48.459 bonds (distance) P-C4' energy: -52.559 flat angles C4'-P-C4' energy: -58.423 flat angles P-C4'-P energy: -36.665 tors. eta vs tors. theta energy: -71.045 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: 4, replica: 9 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -973.732081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.732081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.332081 (E_RNA) where: Base-Base interactions energy: -579.962 where: short stacking energy: -226.044 Base-Backbone interact. energy: -0.597 local terms energy: -270.772789 where: bonds (distance) C4'-P energy: -50.857 bonds (distance) P-C4' energy: -59.878 flat angles C4'-P-C4' energy: -58.428 flat angles P-C4'-P energy: -40.180 tors. eta vs tors. theta energy: -61.429 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: 5, replica: 10 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -925.485104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.485104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.085104 (E_RNA) where: Base-Base interactions energy: -576.106 where: short stacking energy: -213.466 Base-Backbone interact. energy: -1.083 local terms energy: -225.896350 where: bonds (distance) C4'-P energy: -41.304 bonds (distance) P-C4' energy: -40.534 flat angles C4'-P-C4' energy: -53.213 flat angles P-C4'-P energy: -36.415 tors. eta vs tors. theta energy: -54.430 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: 6, replica: 2 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -888.930945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.930945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.930945 (E_RNA) where: Base-Base interactions energy: -543.042 where: short stacking energy: -221.175 Base-Backbone interact. energy: 2.028 local terms energy: -230.916491 where: bonds (distance) C4'-P energy: -38.305 bonds (distance) P-C4' energy: -54.579 flat angles C4'-P-C4' energy: -48.869 flat angles P-C4'-P energy: -34.566 tors. eta vs tors. theta energy: -54.597 Dist. restrs. and SS energy: -117.000 (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: 224 Temperature: 1.200000 Total energy: -757.498140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.498140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.098140 (E_RNA) where: Base-Base interactions energy: -420.552 where: short stacking energy: -163.655 Base-Backbone interact. energy: -0.175 local terms energy: -214.371384 where: bonds (distance) C4'-P energy: -43.117 bonds (distance) P-C4' energy: -51.749 flat angles C4'-P-C4' energy: -51.743 flat angles P-C4'-P energy: -33.461 tors. eta vs tors. theta energy: -34.302 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: 8, replica: 5 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -699.761168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.761168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.361168 (E_RNA) where: Base-Base interactions energy: -369.174 where: short stacking energy: -138.408 Base-Backbone interact. energy: 0.531 local terms energy: -208.718632 where: bonds (distance) C4'-P energy: -45.509 bonds (distance) P-C4' energy: -54.507 flat angles C4'-P-C4' energy: -45.022 flat angles P-C4'-P energy: -33.352 tors. eta vs tors. theta energy: -30.328 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: 9, replica: 6 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -645.664630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.664630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.064630 (E_RNA) where: Base-Base interactions energy: -358.938 where: short stacking energy: -154.471 Base-Backbone interact. energy: -1.037 local terms energy: -192.089238 where: bonds (distance) C4'-P energy: -51.937 bonds (distance) P-C4' energy: -46.598 flat angles C4'-P-C4' energy: -42.773 flat angles P-C4'-P energy: -23.110 tors. eta vs tors. theta energy: -27.672 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: 1 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -565.908236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.908236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.908236 (E_RNA) where: Base-Base interactions energy: -302.025 where: short stacking energy: -114.909 Base-Backbone interact. energy: -0.441 local terms energy: -173.441668 where: bonds (distance) C4'-P energy: -42.140 bonds (distance) P-C4' energy: -48.928 flat angles C4'-P-C4' energy: -46.560 flat angles P-C4'-P energy: -14.678 tors. eta vs tors. theta energy: -21.135 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: 1, replica: 7 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -1054.216476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.216476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.816476 (E_RNA) where: Base-Base interactions energy: -650.158 where: short stacking energy: -259.547 Base-Backbone interact. energy: -1.926 local terms energy: -279.732980 where: bonds (distance) C4'-P energy: -52.844 bonds (distance) P-C4' energy: -51.540 flat angles C4'-P-C4' energy: -54.749 flat angles P-C4'-P energy: -43.659 tors. eta vs tors. theta energy: -76.942 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: 2, replica: 3 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -1010.405811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.405811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.805811 (E_RNA) where: Base-Base interactions energy: -616.213 where: short stacking energy: -270.631 Base-Backbone interact. energy: -0.998 local terms energy: -272.594709 where: bonds (distance) C4'-P energy: -47.498 bonds (distance) P-C4' energy: -54.490 flat angles C4'-P-C4' energy: -52.567 flat angles P-C4'-P energy: -43.215 tors. eta vs tors. theta energy: -74.824 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: 3, replica: 8 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -995.610759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.610759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.210759 (E_RNA) where: Base-Base interactions energy: -597.894 where: short stacking energy: -249.786 Base-Backbone interact. energy: 1.370 local terms energy: -276.686802 where: bonds (distance) C4'-P energy: -53.053 bonds (distance) P-C4' energy: -52.443 flat angles C4'-P-C4' energy: -58.825 flat angles P-C4'-P energy: -41.571 tors. eta vs tors. theta energy: -70.794 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: 4, replica: 9 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -964.600760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.600760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.800760 (E_RNA) where: Base-Base interactions energy: -568.352 where: short stacking energy: -232.147 Base-Backbone interact. energy: -2.049 local terms energy: -275.400674 where: bonds (distance) C4'-P energy: -52.933 bonds (distance) P-C4' energy: -49.650 flat angles C4'-P-C4' energy: -59.265 flat angles P-C4'-P energy: -47.233 tors. eta vs tors. theta energy: -66.320 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: 5, replica: 10 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -927.434819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.434819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.034819 (E_RNA) where: Base-Base interactions energy: -558.580 where: short stacking energy: -236.493 Base-Backbone interact. energy: -1.515 local terms energy: -244.940014 where: bonds (distance) C4'-P energy: -49.624 bonds (distance) P-C4' energy: -49.003 flat angles C4'-P-C4' energy: -41.953 flat angles P-C4'-P energy: -38.097 tors. eta vs tors. theta energy: -66.263 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: 6, replica: 2 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -894.519578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.519578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.919578 (E_RNA) where: Base-Base interactions energy: -539.487 where: short stacking energy: -223.573 Base-Backbone interact. energy: -1.077 local terms energy: -233.354853 where: bonds (distance) C4'-P energy: -40.380 bonds (distance) P-C4' energy: -48.010 flat angles C4'-P-C4' energy: -53.886 flat angles P-C4'-P energy: -35.419 tors. eta vs tors. theta energy: -55.660 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: 7, replica: 4 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -706.547855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.547855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.147855 (E_RNA) where: Base-Base interactions energy: -382.619 where: short stacking energy: -144.615 Base-Backbone interact. energy: 0.222 local terms energy: -201.750995 where: bonds (distance) C4'-P energy: -46.802 bonds (distance) P-C4' energy: -55.731 flat angles C4'-P-C4' energy: -48.525 flat angles P-C4'-P energy: -24.281 tors. eta vs tors. theta energy: -26.413 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: 8, replica: 5 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -694.591481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.591481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.991481 (E_RNA) where: Base-Base interactions energy: -392.344 where: short stacking energy: -167.593 Base-Backbone interact. energy: 0.308 local terms energy: -181.955286 where: bonds (distance) C4'-P energy: -41.904 bonds (distance) P-C4' energy: -38.491 flat angles C4'-P-C4' energy: -48.965 flat angles P-C4'-P energy: -21.140 tors. eta vs tors. theta energy: -31.454 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: 9, replica: 6 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -672.186537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.186537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.586537 (E_RNA) where: Base-Base interactions energy: -395.437 where: short stacking energy: -153.681 Base-Backbone interact. energy: -1.106 local terms energy: -182.043544 where: bonds (distance) C4'-P energy: -34.845 bonds (distance) P-C4' energy: -45.472 flat angles C4'-P-C4' energy: -51.139 flat angles P-C4'-P energy: -25.009 tors. eta vs tors. theta energy: -25.578 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: 1 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -594.176510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.176510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.576510 (E_RNA) where: Base-Base interactions energy: -319.091 where: short stacking energy: -129.677 Base-Backbone interact. energy: -0.042 local terms energy: -190.443361 where: bonds (distance) C4'-P energy: -56.368 bonds (distance) P-C4' energy: -47.861 flat angles C4'-P-C4' energy: -41.653 flat angles P-C4'-P energy: -22.731 tors. eta vs tors. theta energy: -21.829 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: 1, replica: 7 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -1054.968964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.968964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.568964 (E_RNA) where: Base-Base interactions energy: -640.945 where: short stacking energy: -244.788 Base-Backbone interact. energy: -3.130 local terms energy: -288.494378 where: bonds (distance) C4'-P energy: -52.359 bonds (distance) P-C4' energy: -63.476 flat angles C4'-P-C4' energy: -64.043 flat angles P-C4'-P energy: -29.926 tors. eta vs tors. theta energy: -78.689 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: 2, replica: 3 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -1014.555723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.555723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.155723 (E_RNA) where: Base-Base interactions energy: -609.802 where: short stacking energy: -249.654 Base-Backbone interact. energy: -1.272 local terms energy: -281.082386 where: bonds (distance) C4'-P energy: -55.054 bonds (distance) P-C4' energy: -51.342 flat angles C4'-P-C4' energy: -63.686 flat angles P-C4'-P energy: -32.197 tors. eta vs tors. theta energy: -78.804 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: 3, replica: 9 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -986.470968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.470968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.870968 (E_RNA) where: Base-Base interactions energy: -608.740 where: short stacking energy: -244.339 Base-Backbone interact. energy: -2.055 local terms energy: -255.075409 where: bonds (distance) C4'-P energy: -53.142 bonds (distance) P-C4' energy: -50.294 flat angles C4'-P-C4' energy: -47.580 flat angles P-C4'-P energy: -34.820 tors. eta vs tors. theta energy: -69.239 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: 4, replica: 8 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -981.398685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.398685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.998685 (E_RNA) where: Base-Base interactions energy: -594.975 where: short stacking energy: -245.185 Base-Backbone interact. energy: -1.803 local terms energy: -262.220915 where: bonds (distance) C4'-P energy: -48.195 bonds (distance) P-C4' energy: -51.791 flat angles C4'-P-C4' energy: -49.389 flat angles P-C4'-P energy: -38.120 tors. eta vs tors. theta energy: -74.726 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: 5, replica: 2 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -855.749164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.749164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.349164 (E_RNA) where: Base-Base interactions energy: -506.963 where: short stacking energy: -195.930 Base-Backbone interact. energy: 2.077 local terms energy: -228.463077 where: bonds (distance) C4'-P energy: -50.165 bonds (distance) P-C4' energy: -41.554 flat angles C4'-P-C4' energy: -51.032 flat angles P-C4'-P energy: -30.480 tors. eta vs tors. theta energy: -55.232 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: 6, replica: 10 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -906.617545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.617545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.817545 (E_RNA) where: Base-Base interactions energy: -565.965 where: short stacking energy: -228.890 Base-Backbone interact. energy: -0.654 local terms energy: -221.198350 where: bonds (distance) C4'-P energy: -40.166 bonds (distance) P-C4' energy: -42.894 flat angles C4'-P-C4' energy: -46.000 flat angles P-C4'-P energy: -35.778 tors. eta vs tors. theta energy: -56.361 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: 5 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -726.037246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.037246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.637246 (E_RNA) where: Base-Base interactions energy: -398.506 where: short stacking energy: -176.542 Base-Backbone interact. energy: 0.630 local terms energy: -214.761269 where: bonds (distance) C4'-P energy: -50.749 bonds (distance) P-C4' energy: -46.461 flat angles C4'-P-C4' energy: -43.868 flat angles P-C4'-P energy: -35.320 tors. eta vs tors. theta energy: -38.363 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: 4 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -730.902980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.902980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.302980 (E_RNA) where: Base-Base interactions energy: -421.088 where: short stacking energy: -167.139 Base-Backbone interact. energy: -0.839 local terms energy: -188.376187 where: bonds (distance) C4'-P energy: -35.914 bonds (distance) P-C4' energy: -44.754 flat angles C4'-P-C4' energy: -48.491 flat angles P-C4'-P energy: -27.400 tors. eta vs tors. theta energy: -31.816 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: 9, replica: 6 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -698.845442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.845442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.845442 (E_RNA) where: Base-Base interactions energy: -408.825 where: short stacking energy: -177.600 Base-Backbone interact. energy: 0.988 local terms energy: -201.008588 where: bonds (distance) C4'-P energy: -46.275 bonds (distance) P-C4' energy: -47.703 flat angles C4'-P-C4' energy: -48.083 flat angles P-C4'-P energy: -29.048 tors. eta vs tors. theta energy: -29.900 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: 10, replica: 1 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -547.214760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.214760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.614760 (E_RNA) where: Base-Base interactions energy: -276.150 where: short stacking energy: -125.318 Base-Backbone interact. energy: 0.671 local terms energy: -178.135622 where: bonds (distance) C4'-P energy: -44.641 bonds (distance) P-C4' energy: -45.233 flat angles C4'-P-C4' energy: -41.232 flat angles P-C4'-P energy: -30.794 tors. eta vs tors. theta energy: -16.237 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: 1, replica: 7 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -1058.617619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.617619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.217619 (E_RNA) where: Base-Base interactions energy: -651.313 where: short stacking energy: -262.929 Base-Backbone interact. energy: -2.188 local terms energy: -282.716854 where: bonds (distance) C4'-P energy: -48.448 bonds (distance) P-C4' energy: -59.205 flat angles C4'-P-C4' energy: -65.101 flat angles P-C4'-P energy: -36.395 tors. eta vs tors. theta energy: -73.568 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: 2, replica: 9 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -1011.681016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.681016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.281016 (E_RNA) where: Base-Base interactions energy: -615.491 where: short stacking energy: -249.733 Base-Backbone interact. energy: -0.536 local terms energy: -273.254048 where: bonds (distance) C4'-P energy: -55.256 bonds (distance) P-C4' energy: -55.194 flat angles C4'-P-C4' energy: -55.300 flat angles P-C4'-P energy: -33.824 tors. eta vs tors. theta energy: -73.681 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: 3, replica: 3 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -985.346011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.346011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.346011 (E_RNA) where: Base-Base interactions energy: -595.852 where: short stacking energy: -237.494 Base-Backbone interact. energy: 0.818 local terms energy: -273.311710 where: bonds (distance) C4'-P energy: -54.110 bonds (distance) P-C4' energy: -49.745 flat angles C4'-P-C4' energy: -58.587 flat angles P-C4'-P energy: -41.192 tors. eta vs tors. theta energy: -69.678 Dist. restrs. and SS energy: -117.000 (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: 8 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -945.183505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.183505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.783505 (E_RNA) where: Base-Base interactions energy: -556.992 where: short stacking energy: -222.883 Base-Backbone interact. energy: -0.708 local terms energy: -265.083178 where: bonds (distance) C4'-P energy: -44.030 bonds (distance) P-C4' energy: -54.684 flat angles C4'-P-C4' energy: -57.207 flat angles P-C4'-P energy: -35.421 tors. eta vs tors. theta energy: -73.741 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: 5, replica: 2 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -899.909063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.909063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.509063 (E_RNA) where: Base-Base interactions energy: -534.048 where: short stacking energy: -207.191 Base-Backbone interact. energy: -1.718 local terms energy: -241.743393 where: bonds (distance) C4'-P energy: -48.233 bonds (distance) P-C4' energy: -47.935 flat angles C4'-P-C4' energy: -55.525 flat angles P-C4'-P energy: -33.815 tors. eta vs tors. theta energy: -56.235 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: 6, replica: 10 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -921.817734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.817734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.417734 (E_RNA) where: Base-Base interactions energy: -550.436 where: short stacking energy: -217.121 Base-Backbone interact. energy: -1.632 local terms energy: -247.349925 where: bonds (distance) C4'-P energy: -43.192 bonds (distance) P-C4' energy: -53.926 flat angles C4'-P-C4' energy: -55.500 flat angles P-C4'-P energy: -29.733 tors. eta vs tors. theta energy: -64.999 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: 7, replica: 5 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -725.536737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.536737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.536737 (E_RNA) where: Base-Base interactions energy: -415.676 where: short stacking energy: -177.020 Base-Backbone interact. energy: 1.816 local terms energy: -194.676635 where: bonds (distance) C4'-P energy: -35.999 bonds (distance) P-C4' energy: -51.620 flat angles C4'-P-C4' energy: -43.023 flat angles P-C4'-P energy: -25.759 tors. eta vs tors. theta energy: -38.276 Dist. restrs. and SS energy: -117.000 (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: 4 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -749.806293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.806293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.006293 (E_RNA) where: Base-Base interactions energy: -412.338 where: short stacking energy: -166.152 Base-Backbone interact. energy: 2.423 local terms energy: -221.091558 where: bonds (distance) C4'-P energy: -45.677 bonds (distance) P-C4' energy: -49.726 flat angles C4'-P-C4' energy: -53.159 flat angles P-C4'-P energy: -30.528 tors. eta vs tors. theta energy: -42.001 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: 9, replica: 6 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -678.827901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.827901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.027901 (E_RNA) where: Base-Base interactions energy: -407.451 where: short stacking energy: -160.975 Base-Backbone interact. energy: -0.907 local terms energy: -178.669217 where: bonds (distance) C4'-P energy: -45.293 bonds (distance) P-C4' energy: -36.289 flat angles C4'-P-C4' energy: -38.241 flat angles P-C4'-P energy: -26.302 tors. eta vs tors. theta energy: -32.545 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: 10, replica: 1 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -583.974438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.974438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.974438 (E_RNA) where: Base-Base interactions energy: -306.117 where: short stacking energy: -124.470 Base-Backbone interact. energy: -2.417 local terms energy: -185.441120 where: bonds (distance) C4'-P energy: -41.024 bonds (distance) P-C4' energy: -48.256 flat angles C4'-P-C4' energy: -42.347 flat angles P-C4'-P energy: -31.949 tors. eta vs tors. theta energy: -21.865 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: 1, replica: 7 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -1051.467994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.467994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.667994 (E_RNA) where: Base-Base interactions energy: -639.932 where: short stacking energy: -257.454 Base-Backbone interact. energy: -2.223 local terms energy: -290.512825 where: bonds (distance) C4'-P energy: -50.098 bonds (distance) P-C4' energy: -59.290 flat angles C4'-P-C4' energy: -60.160 flat angles P-C4'-P energy: -45.999 tors. eta vs tors. theta energy: -74.966 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: 2, replica: 9 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -993.331311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.331311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.931311 (E_RNA) where: Base-Base interactions energy: -587.979 where: short stacking energy: -243.079 Base-Backbone interact. energy: 1.484 local terms energy: -284.436133 where: bonds (distance) C4'-P energy: -52.078 bonds (distance) P-C4' energy: -55.595 flat angles C4'-P-C4' energy: -60.511 flat angles P-C4'-P energy: -44.420 tors. eta vs tors. theta energy: -71.832 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: 3, replica: 3 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -963.676572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.676572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.276572 (E_RNA) where: Base-Base interactions energy: -579.448 where: short stacking energy: -237.499 Base-Backbone interact. energy: -0.909 local terms energy: -260.919548 where: bonds (distance) C4'-P energy: -48.757 bonds (distance) P-C4' energy: -49.224 flat angles C4'-P-C4' energy: -56.521 flat angles P-C4'-P energy: -41.583 tors. eta vs tors. theta energy: -64.835 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: 4, replica: 8 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -970.432137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.432137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.032137 (E_RNA) where: Base-Base interactions energy: -591.596 where: short stacking energy: -239.022 Base-Backbone interact. energy: -2.489 local terms energy: -253.947636 where: bonds (distance) C4'-P energy: -51.654 bonds (distance) P-C4' energy: -46.514 flat angles C4'-P-C4' energy: -58.561 flat angles P-C4'-P energy: -31.528 tors. eta vs tors. theta energy: -65.690 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: 5, replica: 2 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -919.390633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.390633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.990633 (E_RNA) where: Base-Base interactions energy: -538.748 where: short stacking energy: -215.618 Base-Backbone interact. energy: -0.931 local terms energy: -257.311878 where: bonds (distance) C4'-P energy: -53.126 bonds (distance) P-C4' energy: -40.285 flat angles C4'-P-C4' energy: -58.920 flat angles P-C4'-P energy: -35.637 tors. eta vs tors. theta energy: -69.344 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: 6, replica: 10 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -917.231807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.231807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.831807 (E_RNA) where: Base-Base interactions energy: -537.117 where: short stacking energy: -215.136 Base-Backbone interact. energy: -0.728 local terms energy: -256.986890 where: bonds (distance) C4'-P energy: -51.869 bonds (distance) P-C4' energy: -54.333 flat angles C4'-P-C4' energy: -49.626 flat angles P-C4'-P energy: -36.240 tors. eta vs tors. theta energy: -64.918 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: 7, replica: 5 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -813.340749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.340749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.940749 (E_RNA) where: Base-Base interactions energy: -462.912 where: short stacking energy: -197.992 Base-Backbone interact. energy: -0.811 local terms energy: -227.217878 where: bonds (distance) C4'-P energy: -43.109 bonds (distance) P-C4' energy: -48.601 flat angles C4'-P-C4' energy: -53.746 flat angles P-C4'-P energy: -22.114 tors. eta vs tors. theta energy: -59.648 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: 8, replica: 4 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -752.045299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.045299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.445299 (E_RNA) where: Base-Base interactions energy: -427.728 where: short stacking energy: -176.340 Base-Backbone interact. energy: -0.936 local terms energy: -202.781070 where: bonds (distance) C4'-P energy: -48.375 bonds (distance) P-C4' energy: -49.341 flat angles C4'-P-C4' energy: -35.929 flat angles P-C4'-P energy: -30.562 tors. eta vs tors. theta energy: -38.574 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: 9, replica: 6 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -687.224131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.224131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.624131 (E_RNA) where: Base-Base interactions energy: -392.582 where: short stacking energy: -167.508 Base-Backbone interact. energy: 0.045 local terms energy: -201.086738 where: bonds (distance) C4'-P energy: -33.164 bonds (distance) P-C4' energy: -51.649 flat angles C4'-P-C4' energy: -52.043 flat angles P-C4'-P energy: -29.122 tors. eta vs tors. theta energy: -35.109 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: 1 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -593.400328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.400328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.200328 (E_RNA) where: Base-Base interactions energy: -306.916 where: short stacking energy: -134.308 Base-Backbone interact. energy: -0.842 local terms energy: -197.441738 where: bonds (distance) C4'-P energy: -46.214 bonds (distance) P-C4' energy: -46.973 flat angles C4'-P-C4' energy: -50.535 flat angles P-C4'-P energy: -24.425 tors. eta vs tors. theta energy: -29.295 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: 1, replica: 7 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -1046.563956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.563956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.963956 (E_RNA) where: Base-Base interactions energy: -644.603 where: short stacking energy: -257.586 Base-Backbone interact. energy: -2.538 local terms energy: -278.822970 where: bonds (distance) C4'-P energy: -46.723 bonds (distance) P-C4' energy: -53.453 flat angles C4'-P-C4' energy: -62.016 flat angles P-C4'-P energy: -45.800 tors. eta vs tors. theta energy: -70.831 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: 2, replica: 3 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -995.391451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.391451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.791451 (E_RNA) where: Base-Base interactions energy: -594.187 where: short stacking energy: -230.492 Base-Backbone interact. energy: -0.606 local terms energy: -279.998671 where: bonds (distance) C4'-P energy: -58.628 bonds (distance) P-C4' energy: -50.093 flat angles C4'-P-C4' energy: -64.436 flat angles P-C4'-P energy: -44.434 tors. eta vs tors. theta energy: -62.408 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: 3, replica: 9 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -973.094685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.094685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.294685 (E_RNA) where: Base-Base interactions energy: -585.691 where: short stacking energy: -234.021 Base-Backbone interact. energy: -2.907 local terms energy: -265.696425 where: bonds (distance) C4'-P energy: -46.478 bonds (distance) P-C4' energy: -48.727 flat angles C4'-P-C4' energy: -62.820 flat angles P-C4'-P energy: -43.601 tors. eta vs tors. theta energy: -64.070 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: 4, replica: 2 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -958.697063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.697063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.097063 (E_RNA) where: Base-Base interactions energy: -559.593 where: short stacking energy: -230.219 Base-Backbone interact. energy: 0.539 local terms energy: -279.043715 where: bonds (distance) C4'-P energy: -54.013 bonds (distance) P-C4' energy: -59.738 flat angles C4'-P-C4' energy: -62.492 flat angles P-C4'-P energy: -32.163 tors. eta vs tors. theta energy: -70.638 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: 5, replica: 8 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -937.551462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.551462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.151462 (E_RNA) where: Base-Base interactions energy: -577.727 where: short stacking energy: -253.356 Base-Backbone interact. energy: 4.481 local terms energy: -241.905866 where: bonds (distance) C4'-P energy: -35.822 bonds (distance) P-C4' energy: -47.589 flat angles C4'-P-C4' energy: -55.621 flat angles P-C4'-P energy: -34.896 tors. eta vs tors. theta energy: -67.978 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: 6, replica: 10 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -909.166370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.166370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.766370 (E_RNA) where: Base-Base interactions energy: -539.637 where: short stacking energy: -223.808 Base-Backbone interact. energy: 2.371 local terms energy: -249.500405 where: bonds (distance) C4'-P energy: -48.362 bonds (distance) P-C4' energy: -45.423 flat angles C4'-P-C4' energy: -54.676 flat angles P-C4'-P energy: -35.147 tors. eta vs tors. theta energy: -65.892 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: 7, replica: 5 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -813.193441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.193441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.993441 (E_RNA) where: Base-Base interactions energy: -454.322 where: short stacking energy: -189.294 Base-Backbone interact. energy: -0.754 local terms energy: -242.918091 where: bonds (distance) C4'-P energy: -51.790 bonds (distance) P-C4' energy: -57.584 flat angles C4'-P-C4' energy: -45.692 flat angles P-C4'-P energy: -41.553 tors. eta vs tors. theta energy: -46.300 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: 8, replica: 6 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -723.421541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.421541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.421541 (E_RNA) where: Base-Base interactions energy: -429.419 where: short stacking energy: -189.131 Base-Backbone interact. energy: -0.397 local terms energy: -203.606012 where: bonds (distance) C4'-P energy: -45.914 bonds (distance) P-C4' energy: -44.681 flat angles C4'-P-C4' energy: -43.667 flat angles P-C4'-P energy: -27.487 tors. eta vs tors. theta energy: -41.857 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: 9, replica: 4 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -779.710172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.710172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.710172 (E_RNA) where: Base-Base interactions energy: -464.931 where: short stacking energy: -176.836 Base-Backbone interact. energy: 2.133 local terms energy: -199.912064 where: bonds (distance) C4'-P energy: -37.674 bonds (distance) P-C4' energy: -36.478 flat angles C4'-P-C4' energy: -44.861 flat angles P-C4'-P energy: -36.085 tors. eta vs tors. theta energy: -44.814 Dist. restrs. and SS energy: -117.000 (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: 229 Temperature: 1.350000 Total energy: -565.772124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.772124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.772124 (E_RNA) where: Base-Base interactions energy: -286.701 where: short stacking energy: -128.587 Base-Backbone interact. energy: 0.211 local terms energy: -189.282290 where: bonds (distance) C4'-P energy: -51.458 bonds (distance) P-C4' energy: -40.896 flat angles C4'-P-C4' energy: -51.609 flat angles P-C4'-P energy: -22.767 tors. eta vs tors. theta energy: -22.551 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: 1, replica: 7 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -1041.981832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.981832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.581832 (E_RNA) where: Base-Base interactions energy: -642.544 where: short stacking energy: -257.939 Base-Backbone interact. energy: -2.162 local terms energy: -274.876034 where: bonds (distance) C4'-P energy: -53.716 bonds (distance) P-C4' energy: -49.449 flat angles C4'-P-C4' energy: -58.641 flat angles P-C4'-P energy: -39.299 tors. eta vs tors. theta energy: -73.771 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: 2, replica: 3 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -1012.967955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.967955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.167955 (E_RNA) where: Base-Base interactions energy: -611.818 where: short stacking energy: -224.559 Base-Backbone interact. energy: -2.071 local terms energy: -280.278670 where: bonds (distance) C4'-P energy: -58.543 bonds (distance) P-C4' energy: -59.050 flat angles C4'-P-C4' energy: -57.202 flat angles P-C4'-P energy: -40.873 tors. eta vs tors. theta energy: -64.611 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: 3, replica: 2 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -965.912608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.912608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.312608 (E_RNA) where: Base-Base interactions energy: -571.720 where: short stacking energy: -243.637 Base-Backbone interact. energy: -2.399 local terms energy: -271.192652 where: bonds (distance) C4'-P energy: -63.090 bonds (distance) P-C4' energy: -48.860 flat angles C4'-P-C4' energy: -54.468 flat angles P-C4'-P energy: -37.584 tors. eta vs tors. theta energy: -67.191 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: 4, replica: 9 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -941.573244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.573244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.773244 (E_RNA) where: Base-Base interactions energy: -582.735 where: short stacking energy: -239.298 Base-Backbone interact. energy: 0.622 local terms energy: -240.660780 where: bonds (distance) C4'-P energy: -45.452 bonds (distance) P-C4' energy: -48.542 flat angles C4'-P-C4' energy: -55.158 flat angles P-C4'-P energy: -36.802 tors. eta vs tors. theta energy: -54.708 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: 5, replica: 10 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -950.029526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.029526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.429526 (E_RNA) where: Base-Base interactions energy: -584.718 where: short stacking energy: -230.108 Base-Backbone interact. energy: -0.838 local terms energy: -243.873431 where: bonds (distance) C4'-P energy: -42.870 bonds (distance) P-C4' energy: -45.504 flat angles C4'-P-C4' energy: -54.971 flat angles P-C4'-P energy: -34.257 tors. eta vs tors. theta energy: -66.271 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: 6, replica: 8 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -915.323860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.323860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.723860 (E_RNA) where: Base-Base interactions energy: -558.365 where: short stacking energy: -239.567 Base-Backbone interact. energy: -0.963 local terms energy: -235.396171 where: bonds (distance) C4'-P energy: -36.381 bonds (distance) P-C4' energy: -47.966 flat angles C4'-P-C4' energy: -50.070 flat angles P-C4'-P energy: -33.767 tors. eta vs tors. theta energy: -67.211 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: 7, replica: 5 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -794.533891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.533891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.733891 (E_RNA) where: Base-Base interactions energy: -445.548 where: short stacking energy: -177.334 Base-Backbone interact. energy: -0.960 local terms energy: -229.224969 where: bonds (distance) C4'-P energy: -48.354 bonds (distance) P-C4' energy: -44.605 flat angles C4'-P-C4' energy: -47.528 flat angles P-C4'-P energy: -40.576 tors. eta vs tors. theta energy: -48.162 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: 6 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -698.357952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.357952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.357952 (E_RNA) where: Base-Base interactions energy: -426.531 where: short stacking energy: -177.522 Base-Backbone interact. energy: -0.160 local terms energy: -181.666962 where: bonds (distance) C4'-P energy: -35.242 bonds (distance) P-C4' energy: -39.133 flat angles C4'-P-C4' energy: -48.599 flat angles P-C4'-P energy: -28.402 tors. eta vs tors. theta energy: -30.292 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: 9, replica: 4 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -781.617844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.617844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.017844 (E_RNA) where: Base-Base interactions energy: -447.929 where: short stacking energy: -163.679 Base-Backbone interact. energy: 1.531 local terms energy: -214.619214 where: bonds (distance) C4'-P energy: -44.715 bonds (distance) P-C4' energy: -53.661 flat angles C4'-P-C4' energy: -47.619 flat angles P-C4'-P energy: -27.746 tors. eta vs tors. theta energy: -40.879 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: 10, replica: 1 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -572.471984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.471984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.471984 (E_RNA) where: Base-Base interactions energy: -293.895 where: short stacking energy: -134.003 Base-Backbone interact. energy: -0.487 local terms energy: -188.089754 where: bonds (distance) C4'-P energy: -48.611 bonds (distance) P-C4' energy: -47.518 flat angles C4'-P-C4' energy: -42.505 flat angles P-C4'-P energy: -18.928 tors. eta vs tors. theta energy: -30.527 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: 1, replica: 7 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -1052.571592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.571592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.771592 (E_RNA) where: Base-Base interactions energy: -649.531 where: short stacking energy: -256.238 Base-Backbone interact. energy: -1.546 local terms energy: -282.694630 where: bonds (distance) C4'-P energy: -49.419 bonds (distance) P-C4' energy: -59.223 flat angles C4'-P-C4' energy: -59.978 flat angles P-C4'-P energy: -34.997 tors. eta vs tors. theta energy: -79.077 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: 2, replica: 3 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -1028.398406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.398406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.998406 (E_RNA) where: Base-Base interactions energy: -626.874 where: short stacking energy: -249.602 Base-Backbone interact. energy: -1.780 local terms energy: -277.344341 where: bonds (distance) C4'-P energy: -61.301 bonds (distance) P-C4' energy: -49.011 flat angles C4'-P-C4' energy: -58.535 flat angles P-C4'-P energy: -35.141 tors. eta vs tors. theta energy: -73.357 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: 3, replica: 2 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -980.936551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.936551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.536551 (E_RNA) where: Base-Base interactions energy: -589.113 where: short stacking energy: -235.969 Base-Backbone interact. energy: -0.941 local terms energy: -268.483285 where: bonds (distance) C4'-P energy: -49.139 bonds (distance) P-C4' energy: -61.600 flat angles C4'-P-C4' energy: -60.985 flat angles P-C4'-P energy: -31.776 tors. eta vs tors. theta energy: -64.983 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: 4, replica: 9 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -951.416176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.416176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.816176 (E_RNA) where: Base-Base interactions energy: -574.242 where: short stacking energy: -221.674 Base-Backbone interact. energy: 1.561 local terms energy: -258.134757 where: bonds (distance) C4'-P energy: -54.599 bonds (distance) P-C4' energy: -46.451 flat angles C4'-P-C4' energy: -53.373 flat angles P-C4'-P energy: -38.023 tors. eta vs tors. theta energy: -65.688 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: 5, replica: 10 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -951.467778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.467778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.067778 (E_RNA) where: Base-Base interactions energy: -579.443 where: short stacking energy: -234.268 Base-Backbone interact. energy: 0.685 local terms energy: -250.309290 where: bonds (distance) C4'-P energy: -50.562 bonds (distance) P-C4' energy: -57.792 flat angles C4'-P-C4' energy: -57.666 flat angles P-C4'-P energy: -25.264 tors. eta vs tors. theta energy: -59.025 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: 6, replica: 8 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -906.425067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.425067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.625067 (E_RNA) where: Base-Base interactions energy: -533.675 where: short stacking energy: -235.705 Base-Backbone interact. energy: -1.315 local terms energy: -252.635246 where: bonds (distance) C4'-P energy: -48.468 bonds (distance) P-C4' energy: -49.593 flat angles C4'-P-C4' energy: -57.363 flat angles P-C4'-P energy: -31.092 tors. eta vs tors. theta energy: -66.119 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: 5 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -769.444269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.444269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.044269 (E_RNA) where: Base-Base interactions energy: -449.000 where: short stacking energy: -190.743 Base-Backbone interact. energy: -1.073 local terms energy: -196.971561 where: bonds (distance) C4'-P energy: -44.366 bonds (distance) P-C4' energy: -44.341 flat angles C4'-P-C4' energy: -48.071 flat angles P-C4'-P energy: -26.568 tors. eta vs tors. theta energy: -33.626 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: 8, replica: 4 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -808.219669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.219669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.019669 (E_RNA) where: Base-Base interactions energy: -471.022 where: short stacking energy: -196.015 Base-Backbone interact. energy: -0.458 local terms energy: -221.540125 where: bonds (distance) C4'-P energy: -51.575 bonds (distance) P-C4' energy: -52.148 flat angles C4'-P-C4' energy: -48.229 flat angles P-C4'-P energy: -27.322 tors. eta vs tors. theta energy: -42.266 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: 6 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -695.187670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.187670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.187670 (E_RNA) where: Base-Base interactions energy: -415.579 where: short stacking energy: -152.979 Base-Backbone interact. energy: 1.382 local terms energy: -190.990852 where: bonds (distance) C4'-P energy: -56.720 bonds (distance) P-C4' energy: -40.412 flat angles C4'-P-C4' energy: -36.081 flat angles P-C4'-P energy: -33.623 tors. eta vs tors. theta energy: -24.156 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: 10, replica: 1 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -569.307106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.307106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.507106 (E_RNA) where: Base-Base interactions energy: -311.936 where: short stacking energy: -143.532 Base-Backbone interact. energy: 0.283 local terms energy: -165.854295 where: bonds (distance) C4'-P energy: -39.155 bonds (distance) P-C4' energy: -46.740 flat angles C4'-P-C4' energy: -48.178 flat angles P-C4'-P energy: -11.015 tors. eta vs tors. theta energy: -20.765 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: 1, replica: 3 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -1070.674851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.674851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.274851 (E_RNA) where: Base-Base interactions energy: -648.365 where: short stacking energy: -254.322 Base-Backbone interact. energy: -1.820 local terms energy: -298.089224 where: bonds (distance) C4'-P energy: -56.491 bonds (distance) P-C4' energy: -59.375 flat angles C4'-P-C4' energy: -64.736 flat angles P-C4'-P energy: -40.902 tors. eta vs tors. theta energy: -76.586 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: 2, replica: 7 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -1018.555193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.555193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.955193 (E_RNA) where: Base-Base interactions energy: -613.732 where: short stacking energy: -262.882 Base-Backbone interact. energy: -0.864 local terms energy: -283.358885 where: bonds (distance) C4'-P energy: -55.207 bonds (distance) P-C4' energy: -56.815 flat angles C4'-P-C4' energy: -58.673 flat angles P-C4'-P energy: -35.585 tors. eta vs tors. theta energy: -77.079 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: 3, replica: 2 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -1000.473366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.473366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.073366 (E_RNA) where: Base-Base interactions energy: -621.582 where: short stacking energy: -250.828 Base-Backbone interact. energy: -0.922 local terms energy: -255.568812 where: bonds (distance) C4'-P energy: -45.704 bonds (distance) P-C4' energy: -45.369 flat angles C4'-P-C4' energy: -57.612 flat angles P-C4'-P energy: -43.183 tors. eta vs tors. theta energy: -63.700 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: 4, replica: 9 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -956.266592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.266592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.666592 (E_RNA) where: Base-Base interactions energy: -587.722 where: short stacking energy: -221.418 Base-Backbone interact. energy: -0.789 local terms energy: -247.154904 where: bonds (distance) C4'-P energy: -49.733 bonds (distance) P-C4' energy: -51.289 flat angles C4'-P-C4' energy: -53.380 flat angles P-C4'-P energy: -32.634 tors. eta vs tors. theta energy: -60.120 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: 5, replica: 8 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -919.695034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.695034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.895034 (E_RNA) where: Base-Base interactions energy: -548.135 where: short stacking energy: -236.475 Base-Backbone interact. energy: -0.501 local terms energy: -252.258385 where: bonds (distance) C4'-P energy: -52.849 bonds (distance) P-C4' energy: -48.150 flat angles C4'-P-C4' energy: -51.019 flat angles P-C4'-P energy: -31.912 tors. eta vs tors. theta energy: -68.328 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: 6, replica: 10 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -927.592018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.592018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.792018 (E_RNA) where: Base-Base interactions energy: -561.929 where: short stacking energy: -228.664 Base-Backbone interact. energy: -1.347 local terms energy: -245.515945 where: bonds (distance) C4'-P energy: -45.297 bonds (distance) P-C4' energy: -45.253 flat angles C4'-P-C4' energy: -66.044 flat angles P-C4'-P energy: -31.712 tors. eta vs tors. theta energy: -57.209 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: 5 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -754.438243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.438243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.438243 (E_RNA) where: Base-Base interactions energy: -414.008 where: short stacking energy: -173.170 Base-Backbone interact. energy: -0.849 local terms energy: -222.581022 where: bonds (distance) C4'-P energy: -56.273 bonds (distance) P-C4' energy: -48.142 flat angles C4'-P-C4' energy: -41.920 flat angles P-C4'-P energy: -27.323 tors. eta vs tors. theta energy: -48.923 Dist. restrs. and SS energy: -117.000 (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: 4 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -814.320902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.320902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.320902 (E_RNA) where: Base-Base interactions energy: -482.940 where: short stacking energy: -219.534 Base-Backbone interact. energy: 2.168 local terms energy: -216.549347 where: bonds (distance) C4'-P energy: -31.479 bonds (distance) P-C4' energy: -44.322 flat angles C4'-P-C4' energy: -53.445 flat angles P-C4'-P energy: -27.866 tors. eta vs tors. theta energy: -59.438 Dist. restrs. and SS energy: -117.000 (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: -693.108377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.108377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.508377 (E_RNA) where: Base-Base interactions energy: -410.703 where: short stacking energy: -151.218 Base-Backbone interact. energy: -0.188 local terms energy: -188.616519 where: bonds (distance) C4'-P energy: -47.023 bonds (distance) P-C4' energy: -34.142 flat angles C4'-P-C4' energy: -49.433 flat angles P-C4'-P energy: -28.394 tors. eta vs tors. theta energy: -29.625 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: 1 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -565.631948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.631948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.631948 (E_RNA) where: Base-Base interactions energy: -309.046 where: short stacking energy: -120.035 Base-Backbone interact. energy: -0.137 local terms energy: -166.448768 where: bonds (distance) C4'-P energy: -38.245 bonds (distance) P-C4' energy: -47.479 flat angles C4'-P-C4' energy: -49.550 flat angles P-C4'-P energy: -20.919 tors. eta vs tors. theta energy: -10.256 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: 1, replica: 3 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -1040.893045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.893045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.893045 (E_RNA) where: Base-Base interactions energy: -653.710 where: short stacking energy: -263.000 Base-Backbone interact. energy: 0.088 local terms energy: -270.270804 where: bonds (distance) C4'-P energy: -53.004 bonds (distance) P-C4' energy: -60.620 flat angles C4'-P-C4' energy: -49.786 flat angles P-C4'-P energy: -34.541 tors. eta vs tors. theta energy: -72.320 Dist. restrs. and SS energy: -117.000 (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: 233 Temperature: 0.950000 Total energy: -1021.115729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.115729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.715729 (E_RNA) where: Base-Base interactions energy: -620.044 where: short stacking energy: -257.517 Base-Backbone interact. energy: -0.563 local terms energy: -278.108326 where: bonds (distance) C4'-P energy: -52.692 bonds (distance) P-C4' energy: -55.888 flat angles C4'-P-C4' energy: -58.012 flat angles P-C4'-P energy: -40.671 tors. eta vs tors. theta energy: -70.845 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: 3, replica: 7 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -1009.456518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.456518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.056518 (E_RNA) where: Base-Base interactions energy: -606.312 where: short stacking energy: -235.176 Base-Backbone interact. energy: 0.190 local terms energy: -280.935079 where: bonds (distance) C4'-P energy: -52.799 bonds (distance) P-C4' energy: -56.200 flat angles C4'-P-C4' energy: -56.365 flat angles P-C4'-P energy: -38.665 tors. eta vs tors. theta energy: -76.906 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: 4, replica: 9 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -916.383741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.383741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.783741 (E_RNA) where: Base-Base interactions energy: -558.152 where: short stacking energy: -217.887 Base-Backbone interact. energy: 2.172 local terms energy: -239.803800 where: bonds (distance) C4'-P energy: -50.197 bonds (distance) P-C4' energy: -50.277 flat angles C4'-P-C4' energy: -47.289 flat angles P-C4'-P energy: -30.170 tors. eta vs tors. theta energy: -61.871 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: 5, replica: 8 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -955.909911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.909911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.309911 (E_RNA) where: Base-Base interactions energy: -564.281 where: short stacking energy: -246.980 Base-Backbone interact. energy: -1.605 local terms energy: -269.423761 where: bonds (distance) C4'-P energy: -42.765 bonds (distance) P-C4' energy: -54.704 flat angles C4'-P-C4' energy: -65.498 flat angles P-C4'-P energy: -35.478 tors. eta vs tors. theta energy: -70.979 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: 6, replica: 10 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -887.594321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.594321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.794321 (E_RNA) where: Base-Base interactions energy: -542.186 where: short stacking energy: -220.112 Base-Backbone interact. energy: -0.535 local terms energy: -226.072783 where: bonds (distance) C4'-P energy: -49.690 bonds (distance) P-C4' energy: -41.315 flat angles C4'-P-C4' energy: -57.082 flat angles P-C4'-P energy: -19.605 tors. eta vs tors. theta energy: -58.380 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: 5 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -791.642873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.642873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.242873 (E_RNA) where: Base-Base interactions energy: -449.784 where: short stacking energy: -177.588 Base-Backbone interact. energy: -0.576 local terms energy: -218.883024 where: bonds (distance) C4'-P energy: -48.350 bonds (distance) P-C4' energy: -44.237 flat angles C4'-P-C4' energy: -51.252 flat angles P-C4'-P energy: -34.843 tors. eta vs tors. theta energy: -40.201 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: 8, replica: 4 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -842.824705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.824705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.424705 (E_RNA) where: Base-Base interactions energy: -482.504 where: short stacking energy: -194.319 Base-Backbone interact. energy: -1.035 local terms energy: -236.885863 where: bonds (distance) C4'-P energy: -48.979 bonds (distance) P-C4' energy: -37.652 flat angles C4'-P-C4' energy: -57.287 flat angles P-C4'-P energy: -33.188 tors. eta vs tors. theta energy: -59.780 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: 9, replica: 6 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -671.056565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.056565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.056565 (E_RNA) where: Base-Base interactions energy: -392.772 where: short stacking energy: -157.893 Base-Backbone interact. energy: 0.006 local terms energy: -188.289900 where: bonds (distance) C4'-P energy: -44.823 bonds (distance) P-C4' energy: -48.649 flat angles C4'-P-C4' energy: -40.829 flat angles P-C4'-P energy: -29.499 tors. eta vs tors. theta energy: -24.491 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: 10, replica: 1 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -566.235509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.235509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.435509 (E_RNA) where: Base-Base interactions energy: -279.978 where: short stacking energy: -134.655 Base-Backbone interact. energy: -1.033 local terms energy: -193.424871 where: bonds (distance) C4'-P energy: -41.744 bonds (distance) P-C4' energy: -49.755 flat angles C4'-P-C4' energy: -45.980 flat angles P-C4'-P energy: -35.669 tors. eta vs tors. theta energy: -20.277 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: 1, replica: 3 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -1036.845065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.845065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.445065 (E_RNA) where: Base-Base interactions energy: -646.913 where: short stacking energy: -260.869 Base-Backbone interact. energy: -0.540 local terms energy: -266.992468 where: bonds (distance) C4'-P energy: -49.637 bonds (distance) P-C4' energy: -52.479 flat angles C4'-P-C4' energy: -56.697 flat angles P-C4'-P energy: -32.954 tors. eta vs tors. theta energy: -75.225 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: 2, replica: 2 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -1015.805429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.805429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.405429 (E_RNA) where: Base-Base interactions energy: -606.587 where: short stacking energy: -248.610 Base-Backbone interact. energy: -0.651 local terms energy: -286.167276 where: bonds (distance) C4'-P energy: -52.068 bonds (distance) P-C4' energy: -53.342 flat angles C4'-P-C4' energy: -64.729 flat angles P-C4'-P energy: -40.966 tors. eta vs tors. theta energy: -75.063 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: 3, replica: 7 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -982.324345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.324345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.924345 (E_RNA) where: Base-Base interactions energy: -584.797 where: short stacking energy: -234.718 Base-Backbone interact. energy: -2.217 local terms energy: -272.909834 where: bonds (distance) C4'-P energy: -47.808 bonds (distance) P-C4' energy: -49.402 flat angles C4'-P-C4' energy: -60.827 flat angles P-C4'-P energy: -38.653 tors. eta vs tors. theta energy: -76.219 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: 4, replica: 9 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -927.765407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.765407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.965407 (E_RNA) where: Base-Base interactions energy: -537.111 where: short stacking energy: -226.855 Base-Backbone interact. energy: -0.886 local terms energy: -270.968320 where: bonds (distance) C4'-P energy: -50.943 bonds (distance) P-C4' energy: -55.476 flat angles C4'-P-C4' energy: -60.696 flat angles P-C4'-P energy: -30.429 tors. eta vs tors. theta energy: -73.424 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: 5, replica: 8 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -951.987980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.987980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.387980 (E_RNA) where: Base-Base interactions energy: -568.271 where: short stacking energy: -247.190 Base-Backbone interact. energy: -1.553 local terms energy: -261.563954 where: bonds (distance) C4'-P energy: -49.742 bonds (distance) P-C4' energy: -45.373 flat angles C4'-P-C4' energy: -55.640 flat angles P-C4'-P energy: -39.313 tors. eta vs tors. theta energy: -71.496 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: 6, replica: 10 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -887.815331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.815331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.215331 (E_RNA) where: Base-Base interactions energy: -530.688 where: short stacking energy: -213.718 Base-Backbone interact. energy: 1.391 local terms energy: -237.918565 where: bonds (distance) C4'-P energy: -39.932 bonds (distance) P-C4' energy: -49.022 flat angles C4'-P-C4' energy: -55.386 flat angles P-C4'-P energy: -36.189 tors. eta vs tors. theta energy: -57.390 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: 7, replica: 4 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -840.702458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.702458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.302458 (E_RNA) where: Base-Base interactions energy: -495.493 where: short stacking energy: -199.500 Base-Backbone interact. energy: -0.478 local terms energy: -222.331126 where: bonds (distance) C4'-P energy: -42.968 bonds (distance) P-C4' energy: -46.808 flat angles C4'-P-C4' energy: -51.104 flat angles P-C4'-P energy: -34.815 tors. eta vs tors. theta energy: -46.636 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: 8, replica: 5 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -774.398484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.398484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.798484 (E_RNA) where: Base-Base interactions energy: -447.934 where: short stacking energy: -186.952 Base-Backbone interact. energy: 0.894 local terms energy: -206.758610 where: bonds (distance) C4'-P energy: -43.086 bonds (distance) P-C4' energy: -49.185 flat angles C4'-P-C4' energy: -48.016 flat angles P-C4'-P energy: -25.508 tors. eta vs tors. theta energy: -40.964 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: 9, replica: 6 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -660.455273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.455273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.455273 (E_RNA) where: Base-Base interactions energy: -400.496 where: short stacking energy: -159.782 Base-Backbone interact. energy: 2.416 local terms energy: -172.375206 where: bonds (distance) C4'-P energy: -43.287 bonds (distance) P-C4' energy: -39.592 flat angles C4'-P-C4' energy: -39.377 flat angles P-C4'-P energy: -24.447 tors. eta vs tors. theta energy: -25.671 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: 10, replica: 1 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -566.538284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.538284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.738284 (E_RNA) where: Base-Base interactions energy: -288.039 where: short stacking energy: -120.528 Base-Backbone interact. energy: -0.041 local terms energy: -186.658410 where: bonds (distance) C4'-P energy: -56.259 bonds (distance) P-C4' energy: -48.932 flat angles C4'-P-C4' energy: -46.302 flat angles P-C4'-P energy: -14.543 tors. eta vs tors. theta energy: -20.622 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: 1, replica: 3 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -1036.825573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.825573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.425573 (E_RNA) where: Base-Base interactions energy: -633.814 where: short stacking energy: -256.382 Base-Backbone interact. energy: -2.619 local terms energy: -277.992459 where: bonds (distance) C4'-P energy: -53.482 bonds (distance) P-C4' energy: -54.081 flat angles C4'-P-C4' energy: -60.144 flat angles P-C4'-P energy: -32.806 tors. eta vs tors. theta energy: -77.479 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: 2, replica: 2 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -1025.858340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.858340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.458340 (E_RNA) where: Base-Base interactions energy: -619.442 where: short stacking energy: -270.147 Base-Backbone interact. energy: 0.594 local terms energy: -284.610652 where: bonds (distance) C4'-P energy: -53.274 bonds (distance) P-C4' energy: -60.527 flat angles C4'-P-C4' energy: -57.470 flat angles P-C4'-P energy: -34.322 tors. eta vs tors. theta energy: -79.017 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: 3, replica: 7 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -1003.849735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.849735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.449735 (E_RNA) where: Base-Base interactions energy: -611.880 where: short stacking energy: -255.376 Base-Backbone interact. energy: -0.626 local terms energy: -268.944544 where: bonds (distance) C4'-P energy: -55.681 bonds (distance) P-C4' energy: -45.070 flat angles C4'-P-C4' energy: -55.590 flat angles P-C4'-P energy: -33.964 tors. eta vs tors. theta energy: -78.641 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: 4, replica: 8 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -968.180519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.180519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.380519 (E_RNA) where: Base-Base interactions energy: -579.040 where: short stacking energy: -242.224 Base-Backbone interact. energy: -0.748 local terms energy: -269.591870 where: bonds (distance) C4'-P energy: -61.175 bonds (distance) P-C4' energy: -55.399 flat angles C4'-P-C4' energy: -53.995 flat angles P-C4'-P energy: -37.855 tors. eta vs tors. theta energy: -61.167 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: 5, replica: 9 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -931.576464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.576464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.776464 (E_RNA) where: Base-Base interactions energy: -565.677 where: short stacking energy: -244.068 Base-Backbone interact. energy: 0.056 local terms energy: -247.155080 where: bonds (distance) C4'-P energy: -44.224 bonds (distance) P-C4' energy: -49.252 flat angles C4'-P-C4' energy: -55.464 flat angles P-C4'-P energy: -26.728 tors. eta vs tors. theta energy: -71.487 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: 6, replica: 10 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -930.819501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.819501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.019501 (E_RNA) where: Base-Base interactions energy: -550.313 where: short stacking energy: -239.714 Base-Backbone interact. energy: -1.048 local terms energy: -260.658379 where: bonds (distance) C4'-P energy: -49.631 bonds (distance) P-C4' energy: -49.461 flat angles C4'-P-C4' energy: -49.890 flat angles P-C4'-P energy: -42.310 tors. eta vs tors. theta energy: -69.366 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: 4 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -839.480365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.480365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.080365 (E_RNA) where: Base-Base interactions energy: -498.764 where: short stacking energy: -194.917 Base-Backbone interact. energy: -1.089 local terms energy: -217.227529 where: bonds (distance) C4'-P energy: -34.759 bonds (distance) P-C4' energy: -55.221 flat angles C4'-P-C4' energy: -47.913 flat angles P-C4'-P energy: -33.705 tors. eta vs tors. theta energy: -45.629 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: 8, replica: 5 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -753.896362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.896362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.896362 (E_RNA) where: Base-Base interactions energy: -420.142 where: short stacking energy: -181.900 Base-Backbone interact. energy: 0.284 local terms energy: -217.038367 where: bonds (distance) C4'-P energy: -42.030 bonds (distance) P-C4' energy: -45.133 flat angles C4'-P-C4' energy: -49.823 flat angles P-C4'-P energy: -38.028 tors. eta vs tors. theta energy: -42.024 Dist. restrs. and SS energy: -117.000 (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: 235 Temperature: 1.300000 Total energy: -668.404250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.404250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.404250 (E_RNA) where: Base-Base interactions energy: -368.727 where: short stacking energy: -143.352 Base-Backbone interact. energy: -1.697 local terms energy: -207.980923 where: bonds (distance) C4'-P energy: -48.586 bonds (distance) P-C4' energy: -49.289 flat angles C4'-P-C4' energy: -45.331 flat angles P-C4'-P energy: -30.244 tors. eta vs tors. theta energy: -34.532 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: 10, replica: 1 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -562.065030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.065030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.265030 (E_RNA) where: Base-Base interactions energy: -281.365 where: short stacking energy: -111.410 Base-Backbone interact. energy: -2.997 local terms energy: -185.903320 where: bonds (distance) C4'-P energy: -37.343 bonds (distance) P-C4' energy: -49.760 flat angles C4'-P-C4' energy: -45.427 flat angles P-C4'-P energy: -28.948 tors. eta vs tors. theta energy: -24.425 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: 1, replica: 3 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -1038.281817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.281817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.681817 (E_RNA) where: Base-Base interactions energy: -632.306 where: short stacking energy: -266.306 Base-Backbone interact. energy: -1.285 local terms energy: -284.091309 where: bonds (distance) C4'-P energy: -53.434 bonds (distance) P-C4' energy: -59.818 flat angles C4'-P-C4' energy: -55.818 flat angles P-C4'-P energy: -38.989 tors. eta vs tors. theta energy: -76.032 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: 2, replica: 2 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -1010.875445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.875445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.675445 (E_RNA) where: Base-Base interactions energy: -626.093 where: short stacking energy: -245.909 Base-Backbone interact. energy: -4.165 local terms energy: -265.418015 where: bonds (distance) C4'-P energy: -47.800 bonds (distance) P-C4' energy: -55.231 flat angles C4'-P-C4' energy: -57.493 flat angles P-C4'-P energy: -42.737 tors. eta vs tors. theta energy: -62.157 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: 3, replica: 8 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -985.650426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.650426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.250426 (E_RNA) where: Base-Base interactions energy: -591.412 where: short stacking energy: -260.264 Base-Backbone interact. energy: -0.965 local terms energy: -270.873821 where: bonds (distance) C4'-P energy: -46.195 bonds (distance) P-C4' energy: -63.772 flat angles C4'-P-C4' energy: -52.214 flat angles P-C4'-P energy: -33.339 tors. eta vs tors. theta energy: -75.353 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: 4, replica: 7 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -990.569976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.569976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.769976 (E_RNA) where: Base-Base interactions energy: -597.916 where: short stacking energy: -261.832 Base-Backbone interact. energy: -0.664 local terms energy: -273.189870 where: bonds (distance) C4'-P energy: -46.616 bonds (distance) P-C4' energy: -40.829 flat angles C4'-P-C4' energy: -59.745 flat angles P-C4'-P energy: -41.425 tors. eta vs tors. theta energy: -84.576 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: 5, replica: 10 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -939.124281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.124281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.524281 (E_RNA) where: Base-Base interactions energy: -550.589 where: short stacking energy: -229.135 Base-Backbone interact. energy: -0.419 local terms energy: -267.516527 where: bonds (distance) C4'-P energy: -51.750 bonds (distance) P-C4' energy: -49.560 flat angles C4'-P-C4' energy: -53.613 flat angles P-C4'-P energy: -39.942 tors. eta vs tors. theta energy: -72.652 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: 6, replica: 9 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -904.682937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.682937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.882937 (E_RNA) where: Base-Base interactions energy: -538.302 where: short stacking energy: -234.309 Base-Backbone interact. energy: -0.664 local terms energy: -246.916582 where: bonds (distance) C4'-P energy: -45.750 bonds (distance) P-C4' energy: -45.325 flat angles C4'-P-C4' energy: -49.939 flat angles P-C4'-P energy: -34.982 tors. eta vs tors. theta energy: -70.921 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: 4 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -880.499742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.499742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.099742 (E_RNA) where: Base-Base interactions energy: -510.951 where: short stacking energy: -198.539 Base-Backbone interact. energy: -1.780 local terms energy: -245.369315 where: bonds (distance) C4'-P energy: -45.136 bonds (distance) P-C4' energy: -52.224 flat angles C4'-P-C4' energy: -46.306 flat angles P-C4'-P energy: -36.476 tors. eta vs tors. theta energy: -65.227 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: 8, replica: 5 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -736.276071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.276071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.476071 (E_RNA) where: Base-Base interactions energy: -418.051 where: short stacking energy: -171.256 Base-Backbone interact. energy: 1.634 local terms energy: -210.059698 where: bonds (distance) C4'-P energy: -49.052 bonds (distance) P-C4' energy: -40.028 flat angles C4'-P-C4' energy: -44.824 flat angles P-C4'-P energy: -34.372 tors. eta vs tors. theta energy: -41.783 Dist. restrs. and SS energy: -109.800 (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: 236 Temperature: 1.300000 Total energy: -696.914362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.914362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.114362 (E_RNA) where: Base-Base interactions energy: -407.189 where: short stacking energy: -163.342 Base-Backbone interact. energy: 0.335 local terms energy: -198.259974 where: bonds (distance) C4'-P energy: -47.133 bonds (distance) P-C4' energy: -47.074 flat angles C4'-P-C4' energy: -45.011 flat angles P-C4'-P energy: -26.773 tors. eta vs tors. theta energy: -32.268 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: 10, replica: 1 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -582.550120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.550120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.550120 (E_RNA) where: Base-Base interactions energy: -303.212 where: short stacking energy: -145.931 Base-Backbone interact. energy: -1.173 local terms energy: -188.165287 where: bonds (distance) C4'-P energy: -46.280 bonds (distance) P-C4' energy: -52.342 flat angles C4'-P-C4' energy: -43.102 flat angles P-C4'-P energy: -23.987 tors. eta vs tors. theta energy: -22.455 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: 1, replica: 3 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -1031.925018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.925018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.325018 (E_RNA) where: Base-Base interactions energy: -637.003 where: short stacking energy: -249.954 Base-Backbone interact. energy: -0.667 local terms energy: -273.654586 where: bonds (distance) C4'-P energy: -49.331 bonds (distance) P-C4' energy: -60.563 flat angles C4'-P-C4' energy: -54.473 flat angles P-C4'-P energy: -42.200 tors. eta vs tors. theta energy: -67.088 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: 2, replica: 2 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -1017.922721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.922721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.722721 (E_RNA) where: Base-Base interactions energy: -632.556 where: short stacking energy: -254.835 Base-Backbone interact. energy: -0.362 local terms energy: -269.805476 where: bonds (distance) C4'-P energy: -52.316 bonds (distance) P-C4' energy: -52.162 flat angles C4'-P-C4' energy: -53.261 flat angles P-C4'-P energy: -41.396 tors. eta vs tors. theta energy: -70.671 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: 3, replica: 8 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -983.172302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.172302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.572302 (E_RNA) where: Base-Base interactions energy: -605.002 where: short stacking energy: -242.225 Base-Backbone interact. energy: 0.630 local terms energy: -258.200492 where: bonds (distance) C4'-P energy: -49.419 bonds (distance) P-C4' energy: -49.267 flat angles C4'-P-C4' energy: -57.635 flat angles P-C4'-P energy: -35.794 tors. eta vs tors. theta energy: -66.085 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: 4, replica: 10 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -956.025692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.025692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.625692 (E_RNA) where: Base-Base interactions energy: -568.689 where: short stacking energy: -225.536 Base-Backbone interact. energy: -1.597 local terms energy: -263.339971 where: bonds (distance) C4'-P energy: -50.514 bonds (distance) P-C4' energy: -48.837 flat angles C4'-P-C4' energy: -61.222 flat angles P-C4'-P energy: -37.581 tors. eta vs tors. theta energy: -65.185 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: 5, replica: 7 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -949.681392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.681392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.881392 (E_RNA) where: Base-Base interactions energy: -578.562 where: short stacking energy: -244.243 Base-Backbone interact. energy: -1.470 local terms energy: -250.849673 where: bonds (distance) C4'-P energy: -42.332 bonds (distance) P-C4' energy: -47.709 flat angles C4'-P-C4' energy: -56.568 flat angles P-C4'-P energy: -33.254 tors. eta vs tors. theta energy: -70.986 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: 6, replica: 9 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -889.357172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.357172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.957172 (E_RNA) where: Base-Base interactions energy: -532.864 where: short stacking energy: -225.728 Base-Backbone interact. energy: -0.981 local terms energy: -233.112241 where: bonds (distance) C4'-P energy: -44.236 bonds (distance) P-C4' energy: -48.414 flat angles C4'-P-C4' energy: -50.638 flat angles P-C4'-P energy: -28.640 tors. eta vs tors. theta energy: -61.184 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: 7, replica: 4 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -839.636076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.636076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.836076 (E_RNA) where: Base-Base interactions energy: -498.883 where: short stacking energy: -195.684 Base-Backbone interact. energy: 0.069 local terms energy: -222.021635 where: bonds (distance) C4'-P energy: -50.788 bonds (distance) P-C4' energy: -38.380 flat angles C4'-P-C4' energy: -45.135 flat angles P-C4'-P energy: -30.277 tors. eta vs tors. theta energy: -57.442 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: 5 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -768.432234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.432234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.032234 (E_RNA) where: Base-Base interactions energy: -425.188 where: short stacking energy: -172.254 Base-Backbone interact. energy: 0.437 local terms energy: -221.281287 where: bonds (distance) C4'-P energy: -45.040 bonds (distance) P-C4' energy: -49.205 flat angles C4'-P-C4' energy: -45.333 flat angles P-C4'-P energy: -39.926 tors. eta vs tors. theta energy: -41.778 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: 9, replica: 6 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -701.272298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.272298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.672298 (E_RNA) where: Base-Base interactions energy: -381.011 where: short stacking energy: -160.638 Base-Backbone interact. energy: -2.032 local terms energy: -224.629353 where: bonds (distance) C4'-P energy: -51.181 bonds (distance) P-C4' energy: -51.089 flat angles C4'-P-C4' energy: -48.252 flat angles P-C4'-P energy: -31.917 tors. eta vs tors. theta energy: -42.190 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: 1 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -568.274460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.274460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.674460 (E_RNA) where: Base-Base interactions energy: -291.184 where: short stacking energy: -120.057 Base-Backbone interact. energy: 1.958 local terms energy: -185.448424 where: bonds (distance) C4'-P energy: -47.737 bonds (distance) P-C4' energy: -45.568 flat angles C4'-P-C4' energy: -49.617 flat angles P-C4'-P energy: -33.480 tors. eta vs tors. theta energy: -9.046 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: 1, replica: 3 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -1032.656397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.656397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.256397 (E_RNA) where: Base-Base interactions energy: -630.999 where: short stacking energy: -249.233 Base-Backbone interact. energy: -1.172 local terms energy: -278.084959 where: bonds (distance) C4'-P energy: -49.279 bonds (distance) P-C4' energy: -56.790 flat angles C4'-P-C4' energy: -65.618 flat angles P-C4'-P energy: -38.155 tors. eta vs tors. theta energy: -68.243 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: 2, replica: 2 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -1004.583991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.583991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.983991 (E_RNA) where: Base-Base interactions energy: -602.876 where: short stacking energy: -239.132 Base-Backbone interact. energy: -1.586 local terms energy: -279.522272 where: bonds (distance) C4'-P energy: -55.036 bonds (distance) P-C4' energy: -56.914 flat angles C4'-P-C4' energy: -57.800 flat angles P-C4'-P energy: -36.798 tors. eta vs tors. theta energy: -72.975 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: 3, replica: 8 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -997.931953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.931953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.331953 (E_RNA) where: Base-Base interactions energy: -603.639 where: short stacking energy: -254.995 Base-Backbone interact. energy: -1.310 local terms energy: -272.382575 where: bonds (distance) C4'-P energy: -61.208 bonds (distance) P-C4' energy: -51.537 flat angles C4'-P-C4' energy: -53.044 flat angles P-C4'-P energy: -32.957 tors. eta vs tors. theta energy: -73.636 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: 4, replica: 10 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -956.722870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.722870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.722870 (E_RNA) where: Base-Base interactions energy: -564.819 where: short stacking energy: -252.009 Base-Backbone interact. energy: -0.460 local terms energy: -274.443944 where: bonds (distance) C4'-P energy: -46.633 bonds (distance) P-C4' energy: -52.399 flat angles C4'-P-C4' energy: -60.793 flat angles P-C4'-P energy: -40.075 tors. eta vs tors. theta energy: -74.544 Dist. restrs. and SS energy: -117.000 (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: 238 Temperature: 1.100000 Total energy: -972.126361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.126361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.326361 (E_RNA) where: Base-Base interactions energy: -579.223 where: short stacking energy: -239.654 Base-Backbone interact. energy: -0.752 local terms energy: -273.350859 where: bonds (distance) C4'-P energy: -41.592 bonds (distance) P-C4' energy: -56.985 flat angles C4'-P-C4' energy: -59.130 flat angles P-C4'-P energy: -35.399 tors. eta vs tors. theta energy: -80.244 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: 6, replica: 9 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -877.362886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.362886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.762886 (E_RNA) where: Base-Base interactions energy: -522.937 where: short stacking energy: -216.057 Base-Backbone interact. energy: -0.939 local terms energy: -232.887245 where: bonds (distance) C4'-P energy: -44.143 bonds (distance) P-C4' energy: -45.663 flat angles C4'-P-C4' energy: -54.967 flat angles P-C4'-P energy: -20.927 tors. eta vs tors. theta energy: -67.188 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: 7, replica: 4 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -847.371463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.371463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.571463 (E_RNA) where: Base-Base interactions energy: -502.117 where: short stacking energy: -213.186 Base-Backbone interact. energy: -0.123 local terms energy: -226.331663 where: bonds (distance) C4'-P energy: -36.456 bonds (distance) P-C4' energy: -49.069 flat angles C4'-P-C4' energy: -52.949 flat angles P-C4'-P energy: -34.171 tors. eta vs tors. theta energy: -53.686 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: 5 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -742.195543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.195543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.595543 (E_RNA) where: Base-Base interactions energy: -394.977 where: short stacking energy: -171.502 Base-Backbone interact. energy: -1.147 local terms energy: -225.471525 where: bonds (distance) C4'-P energy: -45.340 bonds (distance) P-C4' energy: -50.752 flat angles C4'-P-C4' energy: -44.025 flat angles P-C4'-P energy: -40.782 tors. eta vs tors. theta energy: -44.573 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: 9, replica: 6 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -681.147199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.147199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.947199 (E_RNA) where: Base-Base interactions energy: -401.433 where: short stacking energy: -176.881 Base-Backbone interact. energy: -0.214 local terms energy: -191.300867 where: bonds (distance) C4'-P energy: -40.807 bonds (distance) P-C4' energy: -40.440 flat angles C4'-P-C4' energy: -43.228 flat angles P-C4'-P energy: -25.228 tors. eta vs tors. theta energy: -41.599 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: 10, replica: 1 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -555.623546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.623546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.823546 (E_RNA) where: Base-Base interactions energy: -282.742 where: short stacking energy: -124.483 Base-Backbone interact. energy: 0.826 local terms energy: -181.907581 where: bonds (distance) C4'-P energy: -44.326 bonds (distance) P-C4' energy: -50.716 flat angles C4'-P-C4' energy: -46.981 flat angles P-C4'-P energy: -31.234 tors. eta vs tors. theta energy: -8.650 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: 1, replica: 3 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -1028.292428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.292428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.492428 (E_RNA) where: Base-Base interactions energy: -629.882 where: short stacking energy: -263.407 Base-Backbone interact. energy: -0.056 local terms energy: -279.554028 where: bonds (distance) C4'-P energy: -48.018 bonds (distance) P-C4' energy: -58.817 flat angles C4'-P-C4' energy: -58.429 flat angles P-C4'-P energy: -41.831 tors. eta vs tors. theta energy: -72.459 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: 2, replica: 8 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -1006.639041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.639041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.239041 (E_RNA) where: Base-Base interactions energy: -605.209 where: short stacking energy: -251.597 Base-Backbone interact. energy: -0.484 local terms energy: -278.545612 where: bonds (distance) C4'-P energy: -48.600 bonds (distance) P-C4' energy: -46.392 flat angles C4'-P-C4' energy: -64.370 flat angles P-C4'-P energy: -48.149 tors. eta vs tors. theta energy: -71.035 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: 3, replica: 2 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -1006.049932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.049932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.449932 (E_RNA) where: Base-Base interactions energy: -599.675 where: short stacking energy: -258.544 Base-Backbone interact. energy: -0.060 local terms energy: -285.715082 where: bonds (distance) C4'-P energy: -51.405 bonds (distance) P-C4' energy: -55.722 flat angles C4'-P-C4' energy: -59.731 flat angles P-C4'-P energy: -43.167 tors. eta vs tors. theta energy: -75.691 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: 4, replica: 7 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -968.823371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.823371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.423371 (E_RNA) where: Base-Base interactions energy: -582.491 where: short stacking energy: -238.032 Base-Backbone interact. energy: -1.565 local terms energy: -262.367581 where: bonds (distance) C4'-P energy: -42.717 bonds (distance) P-C4' energy: -47.462 flat angles C4'-P-C4' energy: -58.266 flat angles P-C4'-P energy: -44.044 tors. eta vs tors. theta energy: -69.878 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: 5, replica: 10 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -963.246723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.246723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.846723 (E_RNA) where: Base-Base interactions energy: -590.640 where: short stacking energy: -245.331 Base-Backbone interact. energy: -2.185 local terms energy: -248.022253 where: bonds (distance) C4'-P energy: -44.803 bonds (distance) P-C4' energy: -48.639 flat angles C4'-P-C4' energy: -50.591 flat angles P-C4'-P energy: -36.033 tors. eta vs tors. theta energy: -67.957 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: 6, replica: 9 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -907.327420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.327420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.927420 (E_RNA) where: Base-Base interactions energy: -550.482 where: short stacking energy: -248.831 Base-Backbone interact. energy: -1.081 local terms energy: -233.365231 where: bonds (distance) C4'-P energy: -39.768 bonds (distance) P-C4' energy: -48.603 flat angles C4'-P-C4' energy: -51.258 flat angles P-C4'-P energy: -28.293 tors. eta vs tors. theta energy: -65.443 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: 7, replica: 4 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -850.387046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.387046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.787046 (E_RNA) where: Base-Base interactions energy: -502.617 where: short stacking energy: -210.048 Base-Backbone interact. energy: 0.361 local terms energy: -227.530758 where: bonds (distance) C4'-P energy: -46.164 bonds (distance) P-C4' energy: -55.013 flat angles C4'-P-C4' energy: -46.907 flat angles P-C4'-P energy: -24.840 tors. eta vs tors. theta energy: -54.606 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: 6 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -699.447808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.447808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.847808 (E_RNA) where: Base-Base interactions energy: -400.289 where: short stacking energy: -161.536 Base-Backbone interact. energy: 1.117 local terms energy: -215.675114 where: bonds (distance) C4'-P energy: -49.398 bonds (distance) P-C4' energy: -45.634 flat angles C4'-P-C4' energy: -38.474 flat angles P-C4'-P energy: -30.477 tors. eta vs tors. theta energy: -51.692 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: 9, replica: 5 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -691.074841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.074841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.274841 (E_RNA) where: Base-Base interactions energy: -380.487 where: short stacking energy: -160.154 Base-Backbone interact. energy: -0.636 local terms energy: -191.151784 where: bonds (distance) C4'-P energy: -40.220 bonds (distance) P-C4' energy: -40.768 flat angles C4'-P-C4' energy: -46.753 flat angles P-C4'-P energy: -31.446 tors. eta vs tors. theta energy: -31.964 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: 10, replica: 1 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -563.262733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.262733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.462733 (E_RNA) where: Base-Base interactions energy: -311.312 where: short stacking energy: -141.890 Base-Backbone interact. energy: -2.094 local terms energy: -167.056968 where: bonds (distance) C4'-P energy: -27.186 bonds (distance) P-C4' energy: -34.715 flat angles C4'-P-C4' energy: -42.865 flat angles P-C4'-P energy: -30.315 tors. eta vs tors. theta energy: -31.975 Dist. restrs. and SS energy: -82.800 (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: 8 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -1040.409850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.409850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.009850 (E_RNA) where: Base-Base interactions energy: -621.674 where: short stacking energy: -261.389 Base-Backbone interact. energy: -0.609 local terms energy: -295.726927 where: bonds (distance) C4'-P energy: -60.282 bonds (distance) P-C4' energy: -59.850 flat angles C4'-P-C4' energy: -65.820 flat angles P-C4'-P energy: -33.109 tors. eta vs tors. theta energy: -76.666 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: 2, replica: 3 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -1025.924767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.924767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.524767 (E_RNA) where: Base-Base interactions energy: -631.263 where: short stacking energy: -256.769 Base-Backbone interact. energy: -2.005 local terms energy: -270.257097 where: bonds (distance) C4'-P energy: -54.210 bonds (distance) P-C4' energy: -57.449 flat angles C4'-P-C4' energy: -47.705 flat angles P-C4'-P energy: -40.614 tors. eta vs tors. theta energy: -70.279 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: 3, replica: 2 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -982.370859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.370859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.970859 (E_RNA) where: Base-Base interactions energy: -578.479 where: short stacking energy: -229.208 Base-Backbone interact. energy: -2.383 local terms energy: -279.108428 where: bonds (distance) C4'-P energy: -49.761 bonds (distance) P-C4' energy: -54.893 flat angles C4'-P-C4' energy: -54.981 flat angles P-C4'-P energy: -48.114 tors. eta vs tors. theta energy: -71.360 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: 4, replica: 7 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -973.952403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.952403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.552403 (E_RNA) where: Base-Base interactions energy: -582.410 where: short stacking energy: -244.010 Base-Backbone interact. energy: -0.908 local terms energy: -268.235073 where: bonds (distance) C4'-P energy: -41.469 bonds (distance) P-C4' energy: -50.767 flat angles C4'-P-C4' energy: -56.987 flat angles P-C4'-P energy: -42.525 tors. eta vs tors. theta energy: -76.486 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: 5, replica: 10 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -933.410847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.410847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.610847 (E_RNA) where: Base-Base interactions energy: -538.086 where: short stacking energy: -224.477 Base-Backbone interact. energy: -0.927 local terms energy: -275.597685 where: bonds (distance) C4'-P energy: -51.694 bonds (distance) P-C4' energy: -52.779 flat angles C4'-P-C4' energy: -58.218 flat angles P-C4'-P energy: -43.278 tors. eta vs tors. theta energy: -69.629 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: 6, replica: 9 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -903.990824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.990824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.990824 (E_RNA) where: Base-Base interactions energy: -539.909 where: short stacking energy: -222.451 Base-Backbone interact. energy: -1.645 local terms energy: -245.437146 where: bonds (distance) C4'-P energy: -43.945 bonds (distance) P-C4' energy: -50.017 flat angles C4'-P-C4' energy: -46.031 flat angles P-C4'-P energy: -37.580 tors. eta vs tors. theta energy: -67.865 Dist. restrs. and SS energy: -117.000 (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: 240 Temperature: 1.200000 Total energy: -855.037422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.037422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.637422 (E_RNA) where: Base-Base interactions energy: -516.559 where: short stacking energy: -211.322 Base-Backbone interact. energy: -0.287 local terms energy: -215.790840 where: bonds (distance) C4'-P energy: -42.675 bonds (distance) P-C4' energy: -56.490 flat angles C4'-P-C4' energy: -38.680 flat angles P-C4'-P energy: -25.038 tors. eta vs tors. theta energy: -52.908 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: 8, replica: 6 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -680.029744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.029744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.029744 (E_RNA) where: Base-Base interactions energy: -376.327 where: short stacking energy: -173.379 Base-Backbone interact. energy: -2.630 local terms energy: -211.072345 where: bonds (distance) C4'-P energy: -36.924 bonds (distance) P-C4' energy: -52.567 flat angles C4'-P-C4' energy: -56.086 flat angles P-C4'-P energy: -32.318 tors. eta vs tors. theta energy: -33.178 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: 9, replica: 5 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -683.311531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.311531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.511531 (E_RNA) where: Base-Base interactions energy: -348.728 where: short stacking energy: -150.664 Base-Backbone interact. energy: -0.556 local terms energy: -215.227316 where: bonds (distance) C4'-P energy: -47.043 bonds (distance) P-C4' energy: -57.341 flat angles C4'-P-C4' energy: -46.572 flat angles P-C4'-P energy: -29.118 tors. eta vs tors. theta energy: -35.153 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: 10, replica: 1 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -549.574916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.574916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.774916 (E_RNA) where: Base-Base interactions energy: -276.124 where: short stacking energy: -116.595 Base-Backbone interact. energy: 2.436 local terms energy: -184.086882 where: bonds (distance) C4'-P energy: -35.816 bonds (distance) P-C4' energy: -42.677 flat angles C4'-P-C4' energy: -49.402 flat angles P-C4'-P energy: -31.307 tors. eta vs tors. theta energy: -24.884 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: 1, replica: 8 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -1027.549751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.549751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.949751 (E_RNA) where: Base-Base interactions energy: -625.807 where: short stacking energy: -250.396 Base-Backbone interact. energy: 0.424 local terms energy: -281.567109 where: bonds (distance) C4'-P energy: -43.612 bonds (distance) P-C4' energy: -60.926 flat angles C4'-P-C4' energy: -63.396 flat angles P-C4'-P energy: -40.899 tors. eta vs tors. theta energy: -72.733 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: 2, replica: 3 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -1015.439018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.439018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.039018 (E_RNA) where: Base-Base interactions energy: -610.739 where: short stacking energy: -252.298 Base-Backbone interact. energy: -1.234 local terms energy: -281.066044 where: bonds (distance) C4'-P energy: -58.105 bonds (distance) P-C4' energy: -60.020 flat angles C4'-P-C4' energy: -48.618 flat angles P-C4'-P energy: -45.876 tors. eta vs tors. theta energy: -68.446 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: 3, replica: 2 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -1005.075748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.075748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.275748 (E_RNA) where: Base-Base interactions energy: -598.811 where: short stacking energy: -258.611 Base-Backbone interact. energy: -0.510 local terms energy: -286.954898 where: bonds (distance) C4'-P energy: -49.914 bonds (distance) P-C4' energy: -58.090 flat angles C4'-P-C4' energy: -60.756 flat angles P-C4'-P energy: -39.929 tors. eta vs tors. theta energy: -78.266 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: 4, replica: 7 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -987.962764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.962764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.362764 (E_RNA) where: Base-Base interactions energy: -596.915 where: short stacking energy: -256.489 Base-Backbone interact. energy: -1.256 local terms energy: -269.191898 where: bonds (distance) C4'-P energy: -50.542 bonds (distance) P-C4' energy: -58.512 flat angles C4'-P-C4' energy: -50.412 flat angles P-C4'-P energy: -36.318 tors. eta vs tors. theta energy: -73.408 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: 5, replica: 10 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -954.319046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.319046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.719046 (E_RNA) where: Base-Base interactions energy: -586.535 where: short stacking energy: -228.989 Base-Backbone interact. energy: 0.701 local terms energy: -247.885106 where: bonds (distance) C4'-P energy: -44.505 bonds (distance) P-C4' energy: -52.588 flat angles C4'-P-C4' energy: -56.794 flat angles P-C4'-P energy: -35.342 tors. eta vs tors. theta energy: -58.655 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: 6, replica: 9 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -908.692737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.692737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.092737 (E_RNA) where: Base-Base interactions energy: -555.631 where: short stacking energy: -214.573 Base-Backbone interact. energy: -1.469 local terms energy: -230.993290 where: bonds (distance) C4'-P energy: -42.854 bonds (distance) P-C4' energy: -51.436 flat angles C4'-P-C4' energy: -44.201 flat angles P-C4'-P energy: -27.031 tors. eta vs tors. theta energy: -65.471 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: 7, replica: 4 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -851.948570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.948570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.548570 (E_RNA) where: Base-Base interactions energy: -503.074 where: short stacking energy: -206.082 Base-Backbone interact. energy: -0.683 local terms energy: -225.792163 where: bonds (distance) C4'-P energy: -45.737 bonds (distance) P-C4' energy: -37.410 flat angles C4'-P-C4' energy: -53.559 flat angles P-C4'-P energy: -36.976 tors. eta vs tors. theta energy: -52.111 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: 8, replica: 5 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -684.614088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.614088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.214088 (E_RNA) where: Base-Base interactions energy: -363.876 where: short stacking energy: -142.395 Base-Backbone interact. energy: -0.533 local terms energy: -206.805815 where: bonds (distance) C4'-P energy: -47.310 bonds (distance) P-C4' energy: -54.904 flat angles C4'-P-C4' energy: -50.910 flat angles P-C4'-P energy: -24.942 tors. eta vs tors. theta energy: -28.740 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: 9, replica: 6 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -665.329712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.329712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.529712 (E_RNA) where: Base-Base interactions energy: -396.267 where: short stacking energy: -183.517 Base-Backbone interact. energy: -1.164 local terms energy: -185.098612 where: bonds (distance) C4'-P energy: -45.135 bonds (distance) P-C4' energy: -39.041 flat angles C4'-P-C4' energy: -48.923 flat angles P-C4'-P energy: -23.077 tors. eta vs tors. theta energy: -28.921 Dist. restrs. and SS energy: -82.800 (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: 241 Temperature: 1.350000 Total energy: -591.427310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.427310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.427310 (E_RNA) where: Base-Base interactions energy: -306.941 where: short stacking energy: -138.824 Base-Backbone interact. energy: -2.649 local terms energy: -191.837388 where: bonds (distance) C4'-P energy: -34.313 bonds (distance) P-C4' energy: -53.963 flat angles C4'-P-C4' energy: -48.051 flat angles P-C4'-P energy: -22.711 tors. eta vs tors. theta energy: -32.800 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: 1, replica: 8 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -1027.796391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.796391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.396391 (E_RNA) where: Base-Base interactions energy: -623.197 where: short stacking energy: -267.986 Base-Backbone interact. energy: -0.762 local terms energy: -281.436721 where: bonds (distance) C4'-P energy: -52.785 bonds (distance) P-C4' energy: -59.571 flat angles C4'-P-C4' energy: -61.920 flat angles P-C4'-P energy: -24.338 tors. eta vs tors. theta energy: -82.824 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: 2, replica: 3 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -1022.440141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.440141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.640141 (E_RNA) where: Base-Base interactions energy: -621.193 where: short stacking energy: -237.727 Base-Backbone interact. energy: -1.731 local terms energy: -280.716439 where: bonds (distance) C4'-P energy: -61.378 bonds (distance) P-C4' energy: -48.428 flat angles C4'-P-C4' energy: -64.228 flat angles P-C4'-P energy: -40.401 tors. eta vs tors. theta energy: -66.282 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: 3, replica: 2 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -982.624299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.624299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.024299 (E_RNA) where: Base-Base interactions energy: -588.859 where: short stacking energy: -257.736 Base-Backbone interact. energy: -0.413 local terms energy: -272.752477 where: bonds (distance) C4'-P energy: -43.469 bonds (distance) P-C4' energy: -60.430 flat angles C4'-P-C4' energy: -63.676 flat angles P-C4'-P energy: -34.314 tors. eta vs tors. theta energy: -70.863 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: 4, replica: 7 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -973.764520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.764520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.164520 (E_RNA) where: Base-Base interactions energy: -580.902 where: short stacking energy: -258.479 Base-Backbone interact. energy: -4.037 local terms energy: -268.225788 where: bonds (distance) C4'-P energy: -51.175 bonds (distance) P-C4' energy: -39.308 flat angles C4'-P-C4' energy: -63.386 flat angles P-C4'-P energy: -41.688 tors. eta vs tors. theta energy: -72.669 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: 5, replica: 9 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -939.795028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.795028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.995028 (E_RNA) where: Base-Base interactions energy: -575.784 where: short stacking energy: -238.144 Base-Backbone interact. energy: -1.720 local terms energy: -243.491619 where: bonds (distance) C4'-P energy: -45.985 bonds (distance) P-C4' energy: -36.500 flat angles C4'-P-C4' energy: -56.138 flat angles P-C4'-P energy: -38.426 tors. eta vs tors. theta energy: -66.444 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: 6, replica: 10 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -928.979634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.979634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.579634 (E_RNA) where: Base-Base interactions energy: -567.739 where: short stacking energy: -213.717 Base-Backbone interact. energy: 0.620 local terms energy: -239.460430 where: bonds (distance) C4'-P energy: -45.744 bonds (distance) P-C4' energy: -44.428 flat angles C4'-P-C4' energy: -62.503 flat angles P-C4'-P energy: -34.156 tors. eta vs tors. theta energy: -52.630 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: 7, replica: 4 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -842.191607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.191607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.591607 (E_RNA) where: Base-Base interactions energy: -495.023 where: short stacking energy: -204.637 Base-Backbone interact. energy: -0.643 local terms energy: -225.925374 where: bonds (distance) C4'-P energy: -38.526 bonds (distance) P-C4' energy: -47.581 flat angles C4'-P-C4' energy: -57.054 flat angles P-C4'-P energy: -28.232 tors. eta vs tors. theta energy: -54.533 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: 5 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -705.669056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.669056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.269056 (E_RNA) where: Base-Base interactions energy: -397.158 where: short stacking energy: -149.787 Base-Backbone interact. energy: 0.731 local terms energy: -186.842179 where: bonds (distance) C4'-P energy: -43.212 bonds (distance) P-C4' energy: -39.261 flat angles C4'-P-C4' energy: -45.877 flat angles P-C4'-P energy: -28.301 tors. eta vs tors. theta energy: -30.192 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: 9, replica: 6 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -702.251595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.251595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.851595 (E_RNA) where: Base-Base interactions energy: -393.446 where: short stacking energy: -164.608 Base-Backbone interact. energy: -1.102 local terms energy: -221.304007 where: bonds (distance) C4'-P energy: -42.375 bonds (distance) P-C4' energy: -55.890 flat angles C4'-P-C4' energy: -50.582 flat angles P-C4'-P energy: -29.721 tors. eta vs tors. theta energy: -42.735 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: 10, replica: 1 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -586.544955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.544955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.744955 (E_RNA) where: Base-Base interactions energy: -319.359 where: short stacking energy: -127.326 Base-Backbone interact. energy: 0.321 local terms energy: -175.706732 where: bonds (distance) C4'-P energy: -40.185 bonds (distance) P-C4' energy: -42.589 flat angles C4'-P-C4' energy: -40.591 flat angles P-C4'-P energy: -33.886 tors. eta vs tors. theta energy: -18.456 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: 1, replica: 8 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -1012.668617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.668617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.868617 (E_RNA) where: Base-Base interactions energy: -608.025 where: short stacking energy: -260.922 Base-Backbone interact. energy: -0.352 local terms energy: -285.490928 where: bonds (distance) C4'-P energy: -55.592 bonds (distance) P-C4' energy: -57.256 flat angles C4'-P-C4' energy: -57.485 flat angles P-C4'-P energy: -42.687 tors. eta vs tors. theta energy: -72.472 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: 2, replica: 3 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -1014.811720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.811720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.811720 (E_RNA) where: Base-Base interactions energy: -610.252 where: short stacking energy: -252.977 Base-Backbone interact. energy: -1.667 local terms energy: -285.893030 where: bonds (distance) C4'-P energy: -48.343 bonds (distance) P-C4' energy: -56.060 flat angles C4'-P-C4' energy: -61.410 flat angles P-C4'-P energy: -47.733 tors. eta vs tors. theta energy: -72.347 Dist. restrs. and SS energy: -117.000 (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: 243 Temperature: 1.000000 Total energy: -981.384485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.384485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.984485 (E_RNA) where: Base-Base interactions energy: -595.287 where: short stacking energy: -260.678 Base-Backbone interact. energy: 0.195 local terms energy: -263.892788 where: bonds (distance) C4'-P energy: -39.185 bonds (distance) P-C4' energy: -54.617 flat angles C4'-P-C4' energy: -59.053 flat angles P-C4'-P energy: -36.731 tors. eta vs tors. theta energy: -74.307 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: 4, replica: 7 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -979.842368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.842368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.242368 (E_RNA) where: Base-Base interactions energy: -601.772 where: short stacking energy: -244.738 Base-Backbone interact. energy: 1.020 local terms energy: -258.490938 where: bonds (distance) C4'-P energy: -48.051 bonds (distance) P-C4' energy: -43.910 flat angles C4'-P-C4' energy: -64.356 flat angles P-C4'-P energy: -32.842 tors. eta vs tors. theta energy: -69.332 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: 5, replica: 9 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -942.086526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.086526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.286526 (E_RNA) where: Base-Base interactions energy: -567.797 where: short stacking energy: -240.455 Base-Backbone interact. energy: -1.041 local terms energy: -254.448002 where: bonds (distance) C4'-P energy: -42.769 bonds (distance) P-C4' energy: -39.113 flat angles C4'-P-C4' energy: -59.950 flat angles P-C4'-P energy: -41.874 tors. eta vs tors. theta energy: -70.742 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: 6, replica: 4 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -881.378534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.378534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.778534 (E_RNA) where: Base-Base interactions energy: -513.058 where: short stacking energy: -210.815 Base-Backbone interact. energy: 1.561 local terms energy: -249.281475 where: bonds (distance) C4'-P energy: -39.148 bonds (distance) P-C4' energy: -50.497 flat angles C4'-P-C4' energy: -58.102 flat angles P-C4'-P energy: -36.737 tors. eta vs tors. theta energy: -64.798 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: 7, replica: 10 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -876.765670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.765670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.365670 (E_RNA) where: Base-Base interactions energy: -530.117 where: short stacking energy: -219.527 Base-Backbone interact. energy: -0.584 local terms energy: -223.665406 where: bonds (distance) C4'-P energy: -48.031 bonds (distance) P-C4' energy: -44.135 flat angles C4'-P-C4' energy: -48.447 flat angles P-C4'-P energy: -27.767 tors. eta vs tors. theta energy: -55.285 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: 8, replica: 6 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -727.438857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.438857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.038857 (E_RNA) where: Base-Base interactions energy: -424.332 where: short stacking energy: -192.238 Base-Backbone interact. energy: 2.650 local terms energy: -219.356422 where: bonds (distance) C4'-P energy: -41.364 bonds (distance) P-C4' energy: -45.085 flat angles C4'-P-C4' energy: -48.303 flat angles P-C4'-P energy: -33.125 tors. eta vs tors. theta energy: -51.480 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: 9, replica: 5 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -711.202855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.202855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.802855 (E_RNA) where: Base-Base interactions energy: -389.604 where: short stacking energy: -163.766 Base-Backbone interact. energy: -1.759 local terms energy: -197.439244 where: bonds (distance) C4'-P energy: -39.249 bonds (distance) P-C4' energy: -35.553 flat angles C4'-P-C4' energy: -52.789 flat angles P-C4'-P energy: -31.197 tors. eta vs tors. theta energy: -38.651 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: 10, replica: 1 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -559.012066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.012066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.812066 (E_RNA) where: Base-Base interactions energy: -280.338 where: short stacking energy: -133.897 Base-Backbone interact. energy: 5.575 local terms energy: -196.048892 where: bonds (distance) C4'-P energy: -48.191 bonds (distance) P-C4' energy: -43.621 flat angles C4'-P-C4' energy: -48.519 flat angles P-C4'-P energy: -33.580 tors. eta vs tors. theta energy: -22.138 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: 1, replica: 8 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -1019.764938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.764938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.364938 (E_RNA) where: Base-Base interactions energy: -607.895 where: short stacking energy: -252.680 Base-Backbone interact. energy: -1.215 local terms energy: -288.255098 where: bonds (distance) C4'-P energy: -58.032 bonds (distance) P-C4' energy: -55.565 flat angles C4'-P-C4' energy: -65.959 flat angles P-C4'-P energy: -33.676 tors. eta vs tors. theta energy: -75.024 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: 2, replica: 3 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -992.024328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.024328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.424328 (E_RNA) where: Base-Base interactions energy: -602.629 where: short stacking energy: -240.840 Base-Backbone interact. energy: -2.031 local terms energy: -266.763754 where: bonds (distance) C4'-P energy: -48.009 bonds (distance) P-C4' energy: -60.468 flat angles C4'-P-C4' energy: -57.073 flat angles P-C4'-P energy: -42.159 tors. eta vs tors. theta energy: -59.054 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: 3, replica: 7 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -1011.687807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.687807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.087807 (E_RNA) where: Base-Base interactions energy: -598.821 where: short stacking energy: -257.839 Base-Backbone interact. energy: -0.223 local terms energy: -292.043679 where: bonds (distance) C4'-P energy: -50.984 bonds (distance) P-C4' energy: -58.490 flat angles C4'-P-C4' energy: -63.248 flat angles P-C4'-P energy: -40.958 tors. eta vs tors. theta energy: -78.362 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: 4, replica: 2 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -989.570625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.570625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.970625 (E_RNA) where: Base-Base interactions energy: -596.601 where: short stacking energy: -263.547 Base-Backbone interact. energy: -1.286 local terms energy: -271.083264 where: bonds (distance) C4'-P energy: -49.413 bonds (distance) P-C4' energy: -51.615 flat angles C4'-P-C4' energy: -53.796 flat angles P-C4'-P energy: -41.631 tors. eta vs tors. theta energy: -74.629 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: 5, replica: 9 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -922.740771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.740771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.340771 (E_RNA) where: Base-Base interactions energy: -539.763 where: short stacking energy: -226.306 Base-Backbone interact. energy: 1.077 local terms energy: -261.654399 where: bonds (distance) C4'-P energy: -44.259 bonds (distance) P-C4' energy: -54.731 flat angles C4'-P-C4' energy: -58.006 flat angles P-C4'-P energy: -38.315 tors. eta vs tors. theta energy: -66.343 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: 6, replica: 4 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -898.739137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.739137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.339137 (E_RNA) where: Base-Base interactions energy: -531.788 where: short stacking energy: -214.772 Base-Backbone interact. energy: -0.709 local terms energy: -252.841312 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -51.557 flat angles C4'-P-C4' energy: -59.446 flat angles P-C4'-P energy: -37.715 tors. eta vs tors. theta energy: -63.318 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: 7, replica: 10 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -881.912680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.912680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.112680 (E_RNA) where: Base-Base interactions energy: -514.531 where: short stacking energy: -206.751 Base-Backbone interact. energy: 0.272 local terms energy: -248.853294 where: bonds (distance) C4'-P energy: -46.396 bonds (distance) P-C4' energy: -50.015 flat angles C4'-P-C4' energy: -55.252 flat angles P-C4'-P energy: -42.572 tors. eta vs tors. theta energy: -54.619 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: 6 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -705.559631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.559631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.159631 (E_RNA) where: Base-Base interactions energy: -414.747 where: short stacking energy: -169.705 Base-Backbone interact. energy: -2.973 local terms energy: -201.439624 where: bonds (distance) C4'-P energy: -38.916 bonds (distance) P-C4' energy: -45.615 flat angles C4'-P-C4' energy: -45.049 flat angles P-C4'-P energy: -30.679 tors. eta vs tors. theta energy: -41.182 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: 9, replica: 5 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -721.748132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.748132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.748132 (E_RNA) where: Base-Base interactions energy: -397.990 where: short stacking energy: -170.637 Base-Backbone interact. energy: -0.947 local terms energy: -205.810921 where: bonds (distance) C4'-P energy: -38.423 bonds (distance) P-C4' energy: -55.005 flat angles C4'-P-C4' energy: -43.599 flat angles P-C4'-P energy: -34.150 tors. eta vs tors. theta energy: -34.633 Dist. restrs. and SS energy: -117.000 (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: 244 Temperature: 1.350000 Total energy: -572.024008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.024008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.224008 (E_RNA) where: Base-Base interactions energy: -305.972 where: short stacking energy: -141.183 Base-Backbone interact. energy: 0.540 local terms energy: -174.791860 where: bonds (distance) C4'-P energy: -34.956 bonds (distance) P-C4' energy: -55.315 flat angles C4'-P-C4' energy: -36.391 flat angles P-C4'-P energy: -25.536 tors. eta vs tors. theta energy: -22.594 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: 1, replica: 8 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -1032.237651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.237651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.837651 (E_RNA) where: Base-Base interactions energy: -632.741 where: short stacking energy: -257.114 Base-Backbone interact. energy: -1.736 local terms energy: -275.359961 where: bonds (distance) C4'-P energy: -48.431 bonds (distance) P-C4' energy: -52.243 flat angles C4'-P-C4' energy: -61.799 flat angles P-C4'-P energy: -36.148 tors. eta vs tors. theta energy: -76.739 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: 2, replica: 3 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -1002.168954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.168954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.368954 (E_RNA) where: Base-Base interactions energy: -599.503 where: short stacking energy: -248.952 Base-Backbone interact. energy: 1.512 local terms energy: -285.378003 where: bonds (distance) C4'-P energy: -54.669 bonds (distance) P-C4' energy: -60.811 flat angles C4'-P-C4' energy: -60.100 flat angles P-C4'-P energy: -38.914 tors. eta vs tors. theta energy: -70.884 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: 3, replica: 7 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -1010.429781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.429781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.829781 (E_RNA) where: Base-Base interactions energy: -614.162 where: short stacking energy: -255.139 Base-Backbone interact. energy: -0.624 local terms energy: -275.043587 where: bonds (distance) C4'-P energy: -49.050 bonds (distance) P-C4' energy: -51.367 flat angles C4'-P-C4' energy: -60.139 flat angles P-C4'-P energy: -37.658 tors. eta vs tors. theta energy: -76.829 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: 4, replica: 2 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -984.568381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.568381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.768381 (E_RNA) where: Base-Base interactions energy: -597.446 where: short stacking energy: -243.453 Base-Backbone interact. energy: -0.311 local terms energy: -268.011278 where: bonds (distance) C4'-P energy: -52.086 bonds (distance) P-C4' energy: -52.047 flat angles C4'-P-C4' energy: -52.741 flat angles P-C4'-P energy: -36.196 tors. eta vs tors. theta energy: -74.941 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: 5, replica: 9 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -916.934199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.934199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.334199 (E_RNA) where: Base-Base interactions energy: -540.584 where: short stacking energy: -227.804 Base-Backbone interact. energy: 0.435 local terms energy: -256.185166 where: bonds (distance) C4'-P energy: -47.077 bonds (distance) P-C4' energy: -44.493 flat angles C4'-P-C4' energy: -56.660 flat angles P-C4'-P energy: -38.860 tors. eta vs tors. theta energy: -69.094 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: 6, replica: 4 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -907.749793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.749793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.949793 (E_RNA) where: Base-Base interactions energy: -528.338 where: short stacking energy: -209.625 Base-Backbone interact. energy: -1.414 local terms energy: -259.198217 where: bonds (distance) C4'-P energy: -53.645 bonds (distance) P-C4' energy: -45.357 flat angles C4'-P-C4' energy: -56.680 flat angles P-C4'-P energy: -40.989 tors. eta vs tors. theta energy: -62.526 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: 10 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -827.236580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.236580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.636580 (E_RNA) where: Base-Base interactions energy: -479.747 where: short stacking energy: -197.814 Base-Backbone interact. energy: -1.760 local terms energy: -225.129386 where: bonds (distance) C4'-P energy: -44.784 bonds (distance) P-C4' energy: -29.331 flat angles C4'-P-C4' energy: -52.861 flat angles P-C4'-P energy: -39.766 tors. eta vs tors. theta energy: -58.388 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: 5 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -713.970222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.970222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.370222 (E_RNA) where: Base-Base interactions energy: -386.986 where: short stacking energy: -153.130 Base-Backbone interact. energy: -1.017 local terms energy: -205.367145 where: bonds (distance) C4'-P energy: -46.768 bonds (distance) P-C4' energy: -46.576 flat angles C4'-P-C4' energy: -52.013 flat angles P-C4'-P energy: -29.934 tors. eta vs tors. theta energy: -30.076 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: 9, replica: 6 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -686.142600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.142600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.342600 (E_RNA) where: Base-Base interactions energy: -387.960 where: short stacking energy: -164.051 Base-Backbone interact. energy: 0.344 local terms energy: -206.726484 where: bonds (distance) C4'-P energy: -47.559 bonds (distance) P-C4' energy: -53.608 flat angles C4'-P-C4' energy: -46.408 flat angles P-C4'-P energy: -23.690 tors. eta vs tors. theta energy: -35.462 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: 10, replica: 1 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -560.310230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.310230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.310230 (E_RNA) where: Base-Base interactions energy: -300.600 where: short stacking energy: -134.600 Base-Backbone interact. energy: -0.112 local terms energy: -169.598083 where: bonds (distance) C4'-P energy: -47.194 bonds (distance) P-C4' energy: -39.907 flat angles C4'-P-C4' energy: -42.548 flat angles P-C4'-P energy: -24.221 tors. eta vs tors. theta energy: -15.729 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: 1, replica: 8 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -1047.989748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.989748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.389748 (E_RNA) where: Base-Base interactions energy: -625.567 where: short stacking energy: -265.897 Base-Backbone interact. energy: -2.388 local terms energy: -299.434609 where: bonds (distance) C4'-P energy: -59.728 bonds (distance) P-C4' energy: -57.535 flat angles C4'-P-C4' energy: -61.747 flat angles P-C4'-P energy: -39.591 tors. eta vs tors. theta energy: -80.834 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: 2, replica: 3 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -1000.197136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.197136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.797136 (E_RNA) where: Base-Base interactions energy: -610.530 where: short stacking energy: -243.518 Base-Backbone interact. energy: -2.668 local terms energy: -264.599692 where: bonds (distance) C4'-P energy: -63.343 bonds (distance) P-C4' energy: -47.690 flat angles C4'-P-C4' energy: -54.556 flat angles P-C4'-P energy: -24.997 tors. eta vs tors. theta energy: -74.014 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: 3, replica: 2 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -1001.448676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.448676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.048676 (E_RNA) where: Base-Base interactions energy: -591.352 where: short stacking energy: -242.364 Base-Backbone interact. energy: 0.769 local terms energy: -288.466388 where: bonds (distance) C4'-P energy: -50.453 bonds (distance) P-C4' energy: -61.013 flat angles C4'-P-C4' energy: -58.593 flat angles P-C4'-P energy: -44.098 tors. eta vs tors. theta energy: -74.310 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: 4, replica: 7 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -992.723660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.723660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.123660 (E_RNA) where: Base-Base interactions energy: -599.469 where: short stacking energy: -242.322 Base-Backbone interact. energy: -0.151 local terms energy: -272.502775 where: bonds (distance) C4'-P energy: -58.798 bonds (distance) P-C4' energy: -43.039 flat angles C4'-P-C4' energy: -56.993 flat angles P-C4'-P energy: -35.518 tors. eta vs tors. theta energy: -78.155 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: 5, replica: 4 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -928.743819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.743819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.343819 (E_RNA) where: Base-Base interactions energy: -549.237 where: short stacking energy: -242.149 Base-Backbone interact. energy: -0.011 local terms energy: -257.096096 where: bonds (distance) C4'-P energy: -55.359 bonds (distance) P-C4' energy: -51.283 flat angles C4'-P-C4' energy: -48.106 flat angles P-C4'-P energy: -33.782 tors. eta vs tors. theta energy: -68.565 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: 6, replica: 9 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -917.203515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.203515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.403515 (E_RNA) where: Base-Base interactions energy: -540.006 where: short stacking energy: -233.343 Base-Backbone interact. energy: -2.862 local terms energy: -255.534908 where: bonds (distance) C4'-P energy: -51.630 bonds (distance) P-C4' energy: -39.239 flat angles C4'-P-C4' energy: -57.735 flat angles P-C4'-P energy: -34.860 tors. eta vs tors. theta energy: -72.072 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: 5 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -743.577854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.577854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.177854 (E_RNA) where: Base-Base interactions energy: -406.120 where: short stacking energy: -174.924 Base-Backbone interact. energy: 0.152 local terms energy: -215.209339 where: bonds (distance) C4'-P energy: -42.630 bonds (distance) P-C4' energy: -54.325 flat angles C4'-P-C4' energy: -57.657 flat angles P-C4'-P energy: -18.334 tors. eta vs tors. theta energy: -42.264 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: 8, replica: 10 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -818.751362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.751362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.351362 (E_RNA) where: Base-Base interactions energy: -480.820 where: short stacking energy: -205.408 Base-Backbone interact. energy: 3.105 local terms energy: -218.636790 where: bonds (distance) C4'-P energy: -41.893 bonds (distance) P-C4' energy: -48.483 flat angles C4'-P-C4' energy: -48.792 flat angles P-C4'-P energy: -27.297 tors. eta vs tors. theta energy: -52.173 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: 9, replica: 6 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -645.620239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.620239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.020239 (E_RNA) where: Base-Base interactions energy: -380.093 where: short stacking energy: -163.689 Base-Backbone interact. energy: -0.614 local terms energy: -180.313885 where: bonds (distance) C4'-P energy: -37.921 bonds (distance) P-C4' energy: -48.460 flat angles C4'-P-C4' energy: -38.870 flat angles P-C4'-P energy: -22.669 tors. eta vs tors. theta energy: -32.393 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: 1 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -539.748011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.748011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.948011 (E_RNA) where: Base-Base interactions energy: -276.635 where: short stacking energy: -116.704 Base-Backbone interact. energy: 0.851 local terms energy: -172.163349 where: bonds (distance) C4'-P energy: -36.039 bonds (distance) P-C4' energy: -54.408 flat angles C4'-P-C4' energy: -43.238 flat angles P-C4'-P energy: -25.966 tors. eta vs tors. theta energy: -12.513 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: 1, replica: 8 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -1033.145713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.145713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.745713 (E_RNA) where: Base-Base interactions energy: -607.340 where: short stacking energy: -237.482 Base-Backbone interact. energy: -2.358 local terms energy: -301.047094 where: bonds (distance) C4'-P energy: -61.580 bonds (distance) P-C4' energy: -56.494 flat angles C4'-P-C4' energy: -68.616 flat angles P-C4'-P energy: -41.536 tors. eta vs tors. theta energy: -72.822 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: 2, replica: 3 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -1002.946038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.946038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.346038 (E_RNA) where: Base-Base interactions energy: -616.562 where: short stacking energy: -247.879 Base-Backbone interact. energy: -0.607 local terms energy: -265.177828 where: bonds (distance) C4'-P energy: -46.154 bonds (distance) P-C4' energy: -62.037 flat angles C4'-P-C4' energy: -53.153 flat angles P-C4'-P energy: -34.517 tors. eta vs tors. theta energy: -69.316 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: 3, replica: 2 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -1001.205576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.205576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.605576 (E_RNA) where: Base-Base interactions energy: -599.464 where: short stacking energy: -255.154 Base-Backbone interact. energy: -0.606 local terms energy: -280.535632 where: bonds (distance) C4'-P energy: -54.023 bonds (distance) P-C4' energy: -53.055 flat angles C4'-P-C4' energy: -56.890 flat angles P-C4'-P energy: -35.927 tors. eta vs tors. theta energy: -80.640 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: 4, replica: 7 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -981.437561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.437561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.037561 (E_RNA) where: Base-Base interactions energy: -615.408 where: short stacking energy: -252.526 Base-Backbone interact. energy: -0.875 local terms energy: -242.754468 where: bonds (distance) C4'-P energy: -39.486 bonds (distance) P-C4' energy: -41.295 flat angles C4'-P-C4' energy: -56.589 flat angles P-C4'-P energy: -32.944 tors. eta vs tors. theta energy: -72.442 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: 5, replica: 4 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -935.835416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.835416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.835416 (E_RNA) where: Base-Base interactions energy: -543.786 where: short stacking energy: -227.989 Base-Backbone interact. energy: -0.656 local terms energy: -274.393841 where: bonds (distance) C4'-P energy: -47.923 bonds (distance) P-C4' energy: -55.034 flat angles C4'-P-C4' energy: -59.969 flat angles P-C4'-P energy: -39.751 tors. eta vs tors. theta energy: -71.717 Dist. restrs. and SS energy: -117.000 (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: 247 Temperature: 1.150000 Total energy: -917.606069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.606069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.606069 (E_RNA) where: Base-Base interactions energy: -550.993 where: short stacking energy: -236.657 Base-Backbone interact. energy: -2.483 local terms energy: -247.130285 where: bonds (distance) C4'-P energy: -40.926 bonds (distance) P-C4' energy: -48.582 flat angles C4'-P-C4' energy: -54.511 flat angles P-C4'-P energy: -32.714 tors. eta vs tors. theta energy: -70.397 Dist. restrs. and SS energy: -117.000 (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: 247 Temperature: 1.200000 Total energy: -746.801510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.801510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.401510 (E_RNA) where: Base-Base interactions energy: -429.118 where: short stacking energy: -184.775 Base-Backbone interact. energy: 0.678 local terms energy: -195.961050 where: bonds (distance) C4'-P energy: -44.898 bonds (distance) P-C4' energy: -37.748 flat angles C4'-P-C4' energy: -50.357 flat angles P-C4'-P energy: -26.970 tors. eta vs tors. theta energy: -35.987 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: 8, replica: 10 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -824.453728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.453728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.653728 (E_RNA) where: Base-Base interactions energy: -474.580 where: short stacking energy: -195.987 Base-Backbone interact. energy: -1.308 local terms energy: -229.765029 where: bonds (distance) C4'-P energy: -36.357 bonds (distance) P-C4' energy: -53.473 flat angles C4'-P-C4' energy: -51.400 flat angles P-C4'-P energy: -40.204 tors. eta vs tors. theta energy: -48.331 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: 9, replica: 6 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -614.228008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.228008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.628008 (E_RNA) where: Base-Base interactions energy: -351.607 where: short stacking energy: -123.427 Base-Backbone interact. energy: 1.564 local terms energy: -179.585138 where: bonds (distance) C4'-P energy: -48.033 bonds (distance) P-C4' energy: -51.890 flat angles C4'-P-C4' energy: -33.305 flat angles P-C4'-P energy: -28.990 tors. eta vs tors. theta energy: -17.367 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: 1 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -576.918515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.918515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.118515 (E_RNA) where: Base-Base interactions energy: -302.228 where: short stacking energy: -125.894 Base-Backbone interact. energy: -0.812 local terms energy: -182.078566 where: bonds (distance) C4'-P energy: -49.780 bonds (distance) P-C4' energy: -50.554 flat angles C4'-P-C4' energy: -33.495 flat angles P-C4'-P energy: -25.538 tors. eta vs tors. theta energy: -22.711 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: 1, replica: 8 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -1041.365055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.365055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.965055 (E_RNA) where: Base-Base interactions energy: -628.562 where: short stacking energy: -253.532 Base-Backbone interact. energy: -1.496 local terms energy: -288.907216 where: bonds (distance) C4'-P energy: -57.847 bonds (distance) P-C4' energy: -56.546 flat angles C4'-P-C4' energy: -62.128 flat angles P-C4'-P energy: -35.030 tors. eta vs tors. theta energy: -77.357 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: 2, replica: 3 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -993.062624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.062624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.662624 (E_RNA) where: Base-Base interactions energy: -600.367 where: short stacking energy: -247.192 Base-Backbone interact. energy: 2.407 local terms energy: -272.702713 where: bonds (distance) C4'-P energy: -52.744 bonds (distance) P-C4' energy: -49.075 flat angles C4'-P-C4' energy: -59.455 flat angles P-C4'-P energy: -41.987 tors. eta vs tors. theta energy: -69.441 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: 3, replica: 2 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -1000.494065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.494065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.694065 (E_RNA) where: Base-Base interactions energy: -599.154 where: short stacking energy: -247.213 Base-Backbone interact. energy: 0.910 local terms energy: -283.449204 where: bonds (distance) C4'-P energy: -54.892 bonds (distance) P-C4' energy: -47.119 flat angles C4'-P-C4' energy: -61.968 flat angles P-C4'-P energy: -37.274 tors. eta vs tors. theta energy: -82.197 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: 4, replica: 7 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -967.312191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.312191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.712191 (E_RNA) where: Base-Base interactions energy: -581.870 where: short stacking energy: -252.210 Base-Backbone interact. energy: 3.228 local terms energy: -268.070422 where: bonds (distance) C4'-P energy: -52.795 bonds (distance) P-C4' energy: -54.514 flat angles C4'-P-C4' energy: -58.692 flat angles P-C4'-P energy: -29.765 tors. eta vs tors. theta energy: -72.303 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: 5, replica: 9 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -928.524814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.524814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.924814 (E_RNA) where: Base-Base interactions energy: -571.869 where: short stacking energy: -222.237 Base-Backbone interact. energy: -0.972 local terms energy: -235.083568 where: bonds (distance) C4'-P energy: -47.147 bonds (distance) P-C4' energy: -37.620 flat angles C4'-P-C4' energy: -53.719 flat angles P-C4'-P energy: -35.263 tors. eta vs tors. theta energy: -61.334 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: 6, replica: 4 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -879.213789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.213789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.813789 (E_RNA) where: Base-Base interactions energy: -514.106 where: short stacking energy: -210.056 Base-Backbone interact. energy: 0.737 local terms energy: -243.445573 where: bonds (distance) C4'-P energy: -42.795 bonds (distance) P-C4' energy: -52.280 flat angles C4'-P-C4' energy: -50.696 flat angles P-C4'-P energy: -34.987 tors. eta vs tors. theta energy: -62.688 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: 7, replica: 10 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -851.137061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.137061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.737061 (E_RNA) where: Base-Base interactions energy: -508.963 where: short stacking energy: -207.480 Base-Backbone interact. energy: -2.189 local terms energy: -217.584602 where: bonds (distance) C4'-P energy: -39.792 bonds (distance) P-C4' energy: -47.014 flat angles C4'-P-C4' energy: -49.202 flat angles P-C4'-P energy: -31.031 tors. eta vs tors. theta energy: -50.546 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: 8, replica: 5 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -743.966484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.966484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.766484 (E_RNA) where: Base-Base interactions energy: -403.529 where: short stacking energy: -185.664 Base-Backbone interact. energy: -0.058 local terms energy: -225.179560 where: bonds (distance) C4'-P energy: -47.398 bonds (distance) P-C4' energy: -52.090 flat angles C4'-P-C4' energy: -45.682 flat angles P-C4'-P energy: -30.457 tors. eta vs tors. theta energy: -49.553 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: 6 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -660.759072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.759072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.159072 (E_RNA) where: Base-Base interactions energy: -349.099 where: short stacking energy: -131.883 Base-Backbone interact. energy: -1.695 local terms energy: -216.365396 where: bonds (distance) C4'-P energy: -46.653 bonds (distance) P-C4' energy: -54.738 flat angles C4'-P-C4' energy: -47.645 flat angles P-C4'-P energy: -33.884 tors. eta vs tors. theta energy: -33.446 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: 1 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -549.759911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.759911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.159911 (E_RNA) where: Base-Base interactions energy: -278.493 where: short stacking energy: -114.129 Base-Backbone interact. energy: -1.084 local terms energy: -176.582923 where: bonds (distance) C4'-P energy: -47.018 bonds (distance) P-C4' energy: -38.459 flat angles C4'-P-C4' energy: -45.746 flat angles P-C4'-P energy: -25.623 tors. eta vs tors. theta energy: -19.736 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: 1, replica: 8 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -1040.146077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.146077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.546077 (E_RNA) where: Base-Base interactions energy: -618.656 where: short stacking energy: -247.271 Base-Backbone interact. energy: -2.133 local terms energy: -298.757572 where: bonds (distance) C4'-P energy: -56.802 bonds (distance) P-C4' energy: -60.385 flat angles C4'-P-C4' energy: -65.255 flat angles P-C4'-P energy: -41.998 tors. eta vs tors. theta energy: -74.318 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: 2, replica: 2 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -1017.772151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.772151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.372151 (E_RNA) where: Base-Base interactions energy: -621.726 where: short stacking energy: -251.952 Base-Backbone interact. energy: -1.753 local terms energy: -271.892819 where: bonds (distance) C4'-P energy: -50.716 bonds (distance) P-C4' energy: -50.851 flat angles C4'-P-C4' energy: -49.222 flat angles P-C4'-P energy: -45.420 tors. eta vs tors. theta energy: -75.684 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: 3, replica: 3 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -968.577681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.577681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.777681 (E_RNA) where: Base-Base interactions energy: -600.438 where: short stacking energy: -236.829 Base-Backbone interact. energy: -0.865 local terms energy: -248.474613 where: bonds (distance) C4'-P energy: -46.542 bonds (distance) P-C4' energy: -51.155 flat angles C4'-P-C4' energy: -60.461 flat angles P-C4'-P energy: -29.660 tors. eta vs tors. theta energy: -60.657 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: 4, replica: 7 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -957.571171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.571171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.171171 (E_RNA) where: Base-Base interactions energy: -581.327 where: short stacking energy: -242.578 Base-Backbone interact. energy: -0.578 local terms energy: -253.266806 where: bonds (distance) C4'-P energy: -46.121 bonds (distance) P-C4' energy: -52.329 flat angles C4'-P-C4' energy: -51.667 flat angles P-C4'-P energy: -30.266 tors. eta vs tors. theta energy: -72.884 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: 5, replica: 9 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -931.042179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.042179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.642179 (E_RNA) where: Base-Base interactions energy: -571.656 where: short stacking energy: -228.852 Base-Backbone interact. energy: -0.604 local terms energy: -236.382436 where: bonds (distance) C4'-P energy: -39.227 bonds (distance) P-C4' energy: -40.692 flat angles C4'-P-C4' energy: -51.614 flat angles P-C4'-P energy: -38.136 tors. eta vs tors. theta energy: -66.713 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: 6, replica: 10 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -871.800116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.800116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.400116 (E_RNA) where: Base-Base interactions energy: -520.759 where: short stacking energy: -207.970 Base-Backbone interact. energy: -0.901 local terms energy: -227.739636 where: bonds (distance) C4'-P energy: -39.652 bonds (distance) P-C4' energy: -46.576 flat angles C4'-P-C4' energy: -56.710 flat angles P-C4'-P energy: -34.091 tors. eta vs tors. theta energy: -50.711 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: 7, replica: 4 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -848.909630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.909630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.109630 (E_RNA) where: Base-Base interactions energy: -494.226 where: short stacking energy: -202.591 Base-Backbone interact. energy: -0.958 local terms energy: -234.925456 where: bonds (distance) C4'-P energy: -38.544 bonds (distance) P-C4' energy: -56.916 flat angles C4'-P-C4' energy: -46.051 flat angles P-C4'-P energy: -35.201 tors. eta vs tors. theta energy: -58.213 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: 5 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -763.392325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.392325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.992325 (E_RNA) where: Base-Base interactions energy: -418.324 where: short stacking energy: -189.518 Base-Backbone interact. energy: -1.963 local terms energy: -220.705686 where: bonds (distance) C4'-P energy: -41.924 bonds (distance) P-C4' energy: -47.734 flat angles C4'-P-C4' energy: -46.644 flat angles P-C4'-P energy: -36.796 tors. eta vs tors. theta energy: -47.608 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: 9, replica: 6 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -666.038209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.038209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.238209 (E_RNA) where: Base-Base interactions energy: -376.738 where: short stacking energy: -152.275 Base-Backbone interact. energy: 3.004 local terms energy: -200.505093 where: bonds (distance) C4'-P energy: -49.235 bonds (distance) P-C4' energy: -48.751 flat angles C4'-P-C4' energy: -37.941 flat angles P-C4'-P energy: -31.505 tors. eta vs tors. theta energy: -33.073 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: 10, replica: 1 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -547.957122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.957122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.157122 (E_RNA) where: Base-Base interactions energy: -274.248 where: short stacking energy: -114.120 Base-Backbone interact. energy: -0.548 local terms energy: -181.361367 where: bonds (distance) C4'-P energy: -37.557 bonds (distance) P-C4' energy: -58.326 flat angles C4'-P-C4' energy: -42.258 flat angles P-C4'-P energy: -23.956 tors. eta vs tors. theta energy: -19.263 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: 1, replica: 2 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -1032.430385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.430385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.030385 (E_RNA) where: Base-Base interactions energy: -617.494 where: short stacking energy: -263.401 Base-Backbone interact. energy: -2.719 local terms energy: -289.817362 where: bonds (distance) C4'-P energy: -55.126 bonds (distance) P-C4' energy: -52.676 flat angles C4'-P-C4' energy: -68.332 flat angles P-C4'-P energy: -43.332 tors. eta vs tors. theta energy: -70.352 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: 2, replica: 8 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -1031.012903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.012903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.412903 (E_RNA) where: Base-Base interactions energy: -626.239 where: short stacking energy: -262.029 Base-Backbone interact. energy: -1.032 local terms energy: -283.142321 where: bonds (distance) C4'-P energy: -58.554 bonds (distance) P-C4' energy: -50.647 flat angles C4'-P-C4' energy: -61.493 flat angles P-C4'-P energy: -39.057 tors. eta vs tors. theta energy: -73.391 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: 3, replica: 3 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -985.404240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.404240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.004240 (E_RNA) where: Base-Base interactions energy: -610.290 where: short stacking energy: -240.672 Base-Backbone interact. energy: -0.164 local terms energy: -252.550644 where: bonds (distance) C4'-P energy: -39.877 bonds (distance) P-C4' energy: -56.927 flat angles C4'-P-C4' energy: -55.547 flat angles P-C4'-P energy: -34.484 tors. eta vs tors. theta energy: -65.716 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: 4, replica: 7 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -959.920323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.920323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.320323 (E_RNA) where: Base-Base interactions energy: -593.194 where: short stacking energy: -240.361 Base-Backbone interact. energy: -0.221 local terms energy: -245.905478 where: bonds (distance) C4'-P energy: -47.605 bonds (distance) P-C4' energy: -47.935 flat angles C4'-P-C4' energy: -51.839 flat angles P-C4'-P energy: -34.235 tors. eta vs tors. theta energy: -64.292 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: 5, replica: 9 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -925.445245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.445245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.045245 (E_RNA) where: Base-Base interactions energy: -542.406 where: short stacking energy: -212.661 Base-Backbone interact. energy: -1.517 local terms energy: -259.122453 where: bonds (distance) C4'-P energy: -51.111 bonds (distance) P-C4' energy: -53.990 flat angles C4'-P-C4' energy: -48.309 flat angles P-C4'-P energy: -42.142 tors. eta vs tors. theta energy: -63.570 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: 6, replica: 10 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -861.331246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.331246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.531246 (E_RNA) where: Base-Base interactions energy: -510.092 where: short stacking energy: -221.962 Base-Backbone interact. energy: -0.915 local terms energy: -231.524524 where: bonds (distance) C4'-P energy: -38.919 bonds (distance) P-C4' energy: -57.732 flat angles C4'-P-C4' energy: -44.937 flat angles P-C4'-P energy: -30.054 tors. eta vs tors. theta energy: -59.883 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: 4 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -826.177291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.177291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.377291 (E_RNA) where: Base-Base interactions energy: -473.540 where: short stacking energy: -208.406 Base-Backbone interact. energy: -1.956 local terms energy: -231.881927 where: bonds (distance) C4'-P energy: -46.715 bonds (distance) P-C4' energy: -47.545 flat angles C4'-P-C4' energy: -46.886 flat angles P-C4'-P energy: -40.713 tors. eta vs tors. theta energy: -50.022 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: 5 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -719.879179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.879179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.479179 (E_RNA) where: Base-Base interactions energy: -399.871 where: short stacking energy: -172.501 Base-Backbone interact. energy: 4.005 local terms energy: -201.612785 where: bonds (distance) C4'-P energy: -32.996 bonds (distance) P-C4' energy: -52.522 flat angles C4'-P-C4' energy: -49.424 flat angles P-C4'-P energy: -35.533 tors. eta vs tors. theta energy: -31.138 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: 9, replica: 6 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -669.005857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.005857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.405857 (E_RNA) where: Base-Base interactions energy: -372.675 where: short stacking energy: -155.229 Base-Backbone interact. energy: -3.231 local terms energy: -199.499889 where: bonds (distance) C4'-P energy: -28.682 bonds (distance) P-C4' energy: -46.468 flat angles C4'-P-C4' energy: -55.716 flat angles P-C4'-P energy: -33.932 tors. eta vs tors. theta energy: -34.701 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: 1 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -560.219949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.219949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.619949 (E_RNA) where: Base-Base interactions energy: -288.517 where: short stacking energy: -126.992 Base-Backbone interact. energy: -0.854 local terms energy: -177.249288 where: bonds (distance) C4'-P energy: -38.578 bonds (distance) P-C4' energy: -53.948 flat angles C4'-P-C4' energy: -44.277 flat angles P-C4'-P energy: -22.584 tors. eta vs tors. theta energy: -17.863 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: 1, replica: 2 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -1043.560500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.560500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.760500 (E_RNA) where: Base-Base interactions energy: -631.008 where: short stacking energy: -272.716 Base-Backbone interact. energy: 0.205 local terms energy: -293.957048 where: bonds (distance) C4'-P energy: -60.391 bonds (distance) P-C4' energy: -53.459 flat angles C4'-P-C4' energy: -65.203 flat angles P-C4'-P energy: -30.890 tors. eta vs tors. theta energy: -84.014 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: 2, replica: 8 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -1036.236207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.236207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.636207 (E_RNA) where: Base-Base interactions energy: -615.129 where: short stacking energy: -265.300 Base-Backbone interact. energy: -2.874 local terms energy: -297.633470 where: bonds (distance) C4'-P energy: -61.322 bonds (distance) P-C4' energy: -56.074 flat angles C4'-P-C4' energy: -59.906 flat angles P-C4'-P energy: -40.040 tors. eta vs tors. theta energy: -80.291 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: 3, replica: 3 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -973.632399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.632399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.032399 (E_RNA) where: Base-Base interactions energy: -598.165 where: short stacking energy: -215.179 Base-Backbone interact. energy: -2.797 local terms energy: -252.070187 where: bonds (distance) C4'-P energy: -42.299 bonds (distance) P-C4' energy: -57.366 flat angles C4'-P-C4' energy: -60.217 flat angles P-C4'-P energy: -38.426 tors. eta vs tors. theta energy: -53.761 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: 4, replica: 7 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -968.289977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.289977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.689977 (E_RNA) where: Base-Base interactions energy: -576.027 where: short stacking energy: -231.778 Base-Backbone interact. energy: -0.448 local terms energy: -271.215182 where: bonds (distance) C4'-P energy: -55.356 bonds (distance) P-C4' energy: -50.563 flat angles C4'-P-C4' energy: -57.351 flat angles P-C4'-P energy: -40.247 tors. eta vs tors. theta energy: -67.698 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: 5, replica: 9 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -923.488840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.488840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.888840 (E_RNA) where: Base-Base interactions energy: -553.440 where: short stacking energy: -219.461 Base-Backbone interact. energy: -1.560 local terms energy: -247.888402 where: bonds (distance) C4'-P energy: -52.381 bonds (distance) P-C4' energy: -45.182 flat angles C4'-P-C4' energy: -54.391 flat angles P-C4'-P energy: -33.215 tors. eta vs tors. theta energy: -62.719 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: 6, replica: 4 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -900.456821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.456821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.656821 (E_RNA) where: Base-Base interactions energy: -524.261 where: short stacking energy: -219.214 Base-Backbone interact. energy: 0.551 local terms energy: -257.947065 where: bonds (distance) C4'-P energy: -48.979 bonds (distance) P-C4' energy: -51.325 flat angles C4'-P-C4' energy: -56.804 flat angles P-C4'-P energy: -37.159 tors. eta vs tors. theta energy: -63.680 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: 10 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -834.517836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.517836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.117836 (E_RNA) where: Base-Base interactions energy: -483.817 where: short stacking energy: -200.607 Base-Backbone interact. energy: -1.208 local terms energy: -227.093086 where: bonds (distance) C4'-P energy: -47.215 bonds (distance) P-C4' energy: -48.807 flat angles C4'-P-C4' energy: -50.894 flat angles P-C4'-P energy: -25.148 tors. eta vs tors. theta energy: -55.030 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: 8, replica: 5 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -705.604684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.604684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.004684 (E_RNA) where: Base-Base interactions energy: -401.275 where: short stacking energy: -149.765 Base-Backbone interact. energy: -0.932 local terms energy: -182.797630 where: bonds (distance) C4'-P energy: -39.786 bonds (distance) P-C4' energy: -39.011 flat angles C4'-P-C4' energy: -47.142 flat angles P-C4'-P energy: -31.610 tors. eta vs tors. theta energy: -25.249 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: 9, replica: 6 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -677.157446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.157446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.957446 (E_RNA) where: Base-Base interactions energy: -382.397 where: short stacking energy: -177.995 Base-Backbone interact. energy: -1.093 local terms energy: -205.468148 where: bonds (distance) C4'-P energy: -40.693 bonds (distance) P-C4' energy: -43.366 flat angles C4'-P-C4' energy: -54.641 flat angles P-C4'-P energy: -25.642 tors. eta vs tors. theta energy: -41.126 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: 10, replica: 1 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -548.214823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.214823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.414823 (E_RNA) where: Base-Base interactions energy: -281.456 where: short stacking energy: -124.873 Base-Backbone interact. energy: -0.589 local terms energy: -174.370228 where: bonds (distance) C4'-P energy: -44.971 bonds (distance) P-C4' energy: -49.651 flat angles C4'-P-C4' energy: -47.356 flat angles P-C4'-P energy: -21.221 tors. eta vs tors. theta energy: -11.171 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: 1, replica: 2 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -1059.536278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.536278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.136278 (E_RNA) where: Base-Base interactions energy: -660.058 where: short stacking energy: -268.510 Base-Backbone interact. energy: -1.648 local terms energy: -275.430544 where: bonds (distance) C4'-P energy: -46.557 bonds (distance) P-C4' energy: -44.599 flat angles C4'-P-C4' energy: -63.358 flat angles P-C4'-P energy: -38.984 tors. eta vs tors. theta energy: -81.932 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: 2, replica: 8 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -1013.997344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.997344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.597344 (E_RNA) where: Base-Base interactions energy: -609.866 where: short stacking energy: -260.746 Base-Backbone interact. energy: -0.391 local terms energy: -281.339492 where: bonds (distance) C4'-P energy: -52.352 bonds (distance) P-C4' energy: -47.146 flat angles C4'-P-C4' energy: -61.472 flat angles P-C4'-P energy: -39.346 tors. eta vs tors. theta energy: -81.024 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: 3, replica: 3 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -975.640535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.640535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.240535 (E_RNA) where: Base-Base interactions energy: -596.869 where: short stacking energy: -235.833 Base-Backbone interact. energy: -2.919 local terms energy: -253.451977 where: bonds (distance) C4'-P energy: -51.574 bonds (distance) P-C4' energy: -51.262 flat angles C4'-P-C4' energy: -56.605 flat angles P-C4'-P energy: -29.557 tors. eta vs tors. theta energy: -64.455 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: 4, replica: 7 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -950.721406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.721406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.921406 (E_RNA) where: Base-Base interactions energy: -573.930 where: short stacking energy: -236.477 Base-Backbone interact. energy: -1.284 local terms energy: -256.708017 where: bonds (distance) C4'-P energy: -53.540 bonds (distance) P-C4' energy: -47.880 flat angles C4'-P-C4' energy: -57.224 flat angles P-C4'-P energy: -37.986 tors. eta vs tors. theta energy: -60.078 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: 5, replica: 9 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -933.082477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.082477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.282477 (E_RNA) where: Base-Base interactions energy: -572.043 where: short stacking energy: -221.360 Base-Backbone interact. energy: 0.557 local terms energy: -242.795753 where: bonds (distance) C4'-P energy: -44.379 bonds (distance) P-C4' energy: -58.787 flat angles C4'-P-C4' energy: -44.640 flat angles P-C4'-P energy: -35.670 tors. eta vs tors. theta energy: -59.320 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: 6, replica: 4 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -890.598834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.598834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.198834 (E_RNA) where: Base-Base interactions energy: -521.445 where: short stacking energy: -216.053 Base-Backbone interact. energy: -0.710 local terms energy: -246.043540 where: bonds (distance) C4'-P energy: -49.829 bonds (distance) P-C4' energy: -43.854 flat angles C4'-P-C4' energy: -50.571 flat angles P-C4'-P energy: -39.572 tors. eta vs tors. theta energy: -62.218 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: 7, replica: 10 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -847.590715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.590715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.790715 (E_RNA) where: Base-Base interactions energy: -502.263 where: short stacking energy: -198.927 Base-Backbone interact. energy: 0.824 local terms energy: -227.351892 where: bonds (distance) C4'-P energy: -39.825 bonds (distance) P-C4' energy: -49.399 flat angles C4'-P-C4' energy: -50.398 flat angles P-C4'-P energy: -35.046 tors. eta vs tors. theta energy: -52.683 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: 5 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -727.218954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.218954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.418954 (E_RNA) where: Base-Base interactions energy: -399.979 where: short stacking energy: -166.796 Base-Backbone interact. energy: 0.572 local terms energy: -209.012144 where: bonds (distance) C4'-P energy: -37.381 bonds (distance) P-C4' energy: -44.568 flat angles C4'-P-C4' energy: -55.375 flat angles P-C4'-P energy: -31.784 tors. eta vs tors. theta energy: -39.904 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: 9, replica: 6 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -587.545141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.545141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.745141 (E_RNA) where: Base-Base interactions energy: -306.181 where: short stacking energy: -141.611 Base-Backbone interact. energy: -0.853 local terms energy: -188.711775 where: bonds (distance) C4'-P energy: -43.636 bonds (distance) P-C4' energy: -40.397 flat angles C4'-P-C4' energy: -39.291 flat angles P-C4'-P energy: -33.866 tors. eta vs tors. theta energy: -31.523 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: 10, replica: 1 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -565.714091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.714091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.314091 (E_RNA) where: Base-Base interactions energy: -293.783 where: short stacking energy: -137.660 Base-Backbone interact. energy: -0.010 local terms energy: -185.520832 where: bonds (distance) C4'-P energy: -44.467 bonds (distance) P-C4' energy: -45.490 flat angles C4'-P-C4' energy: -40.290 flat angles P-C4'-P energy: -26.607 tors. eta vs tors. theta energy: -28.666 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: 2 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -1048.215462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.215462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.815462 (E_RNA) where: Base-Base interactions energy: -636.649 where: short stacking energy: -273.321 Base-Backbone interact. energy: -2.451 local terms energy: -286.715702 where: bonds (distance) C4'-P energy: -54.385 bonds (distance) P-C4' energy: -50.144 flat angles C4'-P-C4' energy: -60.819 flat angles P-C4'-P energy: -38.462 tors. eta vs tors. theta energy: -82.906 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: 2, replica: 8 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -1012.923561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.923561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.323561 (E_RNA) where: Base-Base interactions energy: -613.658 where: short stacking energy: -248.277 Base-Backbone interact. energy: -1.382 local terms energy: -277.283159 where: bonds (distance) C4'-P energy: -53.965 bonds (distance) P-C4' energy: -47.219 flat angles C4'-P-C4' energy: -55.302 flat angles P-C4'-P energy: -38.515 tors. eta vs tors. theta energy: -82.282 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: 3, replica: 3 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -947.502588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.502588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.902588 (E_RNA) where: Base-Base interactions energy: -560.495 where: short stacking energy: -223.812 Base-Backbone interact. energy: -2.235 local terms energy: -264.172315 where: bonds (distance) C4'-P energy: -54.960 bonds (distance) P-C4' energy: -53.882 flat angles C4'-P-C4' energy: -53.580 flat angles P-C4'-P energy: -43.763 tors. eta vs tors. theta energy: -57.987 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: 4, replica: 7 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -954.124856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.124856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.524856 (E_RNA) where: Base-Base interactions energy: -575.638 where: short stacking energy: -251.727 Base-Backbone interact. energy: 0.937 local terms energy: -258.824285 where: bonds (distance) C4'-P energy: -44.689 bonds (distance) P-C4' energy: -52.073 flat angles C4'-P-C4' energy: -58.047 flat angles P-C4'-P energy: -29.569 tors. eta vs tors. theta energy: -74.445 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: 5, replica: 9 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -924.910847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.910847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.910847 (E_RNA) where: Base-Base interactions energy: -553.670 where: short stacking energy: -217.426 Base-Backbone interact. energy: -0.833 local terms energy: -253.407927 where: bonds (distance) C4'-P energy: -47.508 bonds (distance) P-C4' energy: -57.646 flat angles C4'-P-C4' energy: -57.221 flat angles P-C4'-P energy: -24.826 tors. eta vs tors. theta energy: -66.207 Dist. restrs. and SS energy: -117.000 (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: 253 Temperature: 1.150000 Total energy: -903.218925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.218925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.618925 (E_RNA) where: Base-Base interactions energy: -539.965 where: short stacking energy: -247.835 Base-Backbone interact. energy: 5.555 local terms energy: -248.208390 where: bonds (distance) C4'-P energy: -47.110 bonds (distance) P-C4' energy: -41.198 flat angles C4'-P-C4' energy: -57.022 flat angles P-C4'-P energy: -40.367 tors. eta vs tors. theta energy: -62.513 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: 7, replica: 10 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -863.785837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.785837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.185837 (E_RNA) where: Base-Base interactions energy: -503.986 where: short stacking energy: -213.019 Base-Backbone interact. energy: -1.005 local terms energy: -238.195537 where: bonds (distance) C4'-P energy: -44.334 bonds (distance) P-C4' energy: -46.116 flat angles C4'-P-C4' energy: -52.979 flat angles P-C4'-P energy: -35.252 tors. eta vs tors. theta energy: -59.515 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: 5 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -710.835090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.835090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.035090 (E_RNA) where: Base-Base interactions energy: -405.344 where: short stacking energy: -173.625 Base-Backbone interact. energy: -0.930 local terms energy: -185.761496 where: bonds (distance) C4'-P energy: -49.051 bonds (distance) P-C4' energy: -36.672 flat angles C4'-P-C4' energy: -37.044 flat angles P-C4'-P energy: -23.200 tors. eta vs tors. theta energy: -39.795 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: 9, replica: 6 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -595.661370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.661370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.661370 (E_RNA) where: Base-Base interactions energy: -311.280 where: short stacking energy: -139.163 Base-Backbone interact. energy: -0.499 local terms energy: -193.882615 where: bonds (distance) C4'-P energy: -48.069 bonds (distance) P-C4' energy: -43.869 flat angles C4'-P-C4' energy: -37.002 flat angles P-C4'-P energy: -34.193 tors. eta vs tors. theta energy: -30.750 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: 10, replica: 1 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -575.196007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.196007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.196007 (E_RNA) where: Base-Base interactions energy: -284.334 where: short stacking energy: -125.628 Base-Backbone interact. energy: 0.566 local terms energy: -201.427526 where: bonds (distance) C4'-P energy: -48.407 bonds (distance) P-C4' energy: -49.602 flat angles C4'-P-C4' energy: -36.354 flat angles P-C4'-P energy: -40.442 tors. eta vs tors. theta energy: -26.622 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: 1, replica: 2 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -1049.843763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.843763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.443763 (E_RNA) where: Base-Base interactions energy: -649.448 where: short stacking energy: -270.326 Base-Backbone interact. energy: 0.219 local terms energy: -278.214437 where: bonds (distance) C4'-P energy: -56.086 bonds (distance) P-C4' energy: -56.590 flat angles C4'-P-C4' energy: -58.248 flat angles P-C4'-P energy: -28.541 tors. eta vs tors. theta energy: -78.749 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: 2, replica: 8 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -1029.554671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.554671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.154671 (E_RNA) where: Base-Base interactions energy: -629.232 where: short stacking energy: -275.086 Base-Backbone interact. energy: -1.329 local terms energy: -276.593803 where: bonds (distance) C4'-P energy: -54.873 bonds (distance) P-C4' energy: -54.687 flat angles C4'-P-C4' energy: -59.239 flat angles P-C4'-P energy: -38.887 tors. eta vs tors. theta energy: -68.907 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: 3, replica: 7 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -979.135584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.135584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.535584 (E_RNA) where: Base-Base interactions energy: -592.676 where: short stacking energy: -235.037 Base-Backbone interact. energy: -0.966 local terms energy: -264.893368 where: bonds (distance) C4'-P energy: -51.387 bonds (distance) P-C4' energy: -47.708 flat angles C4'-P-C4' energy: -56.432 flat angles P-C4'-P energy: -38.651 tors. eta vs tors. theta energy: -70.715 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: 4, replica: 3 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -953.618534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.618534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.218534 (E_RNA) where: Base-Base interactions energy: -583.925 where: short stacking energy: -228.173 Base-Backbone interact. energy: 0.826 local terms energy: -248.119362 where: bonds (distance) C4'-P energy: -59.316 bonds (distance) P-C4' energy: -46.324 flat angles C4'-P-C4' energy: -55.145 flat angles P-C4'-P energy: -22.013 tors. eta vs tors. theta energy: -65.321 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: 5, replica: 9 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -946.157137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.157137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.357137 (E_RNA) where: Base-Base interactions energy: -574.536 where: short stacking energy: -230.448 Base-Backbone interact. energy: -0.658 local terms energy: -252.163128 where: bonds (distance) C4'-P energy: -41.373 bonds (distance) P-C4' energy: -58.377 flat angles C4'-P-C4' energy: -57.063 flat angles P-C4'-P energy: -38.317 tors. eta vs tors. theta energy: -57.033 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: 6, replica: 4 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -910.368377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.368377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.568377 (E_RNA) where: Base-Base interactions energy: -538.258 where: short stacking energy: -219.704 Base-Backbone interact. energy: -0.190 local terms energy: -262.120695 where: bonds (distance) C4'-P energy: -51.651 bonds (distance) P-C4' energy: -61.133 flat angles C4'-P-C4' energy: -51.140 flat angles P-C4'-P energy: -38.286 tors. eta vs tors. theta energy: -59.912 Dist. restrs. and SS energy: -109.800 (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: 254 Temperature: 1.200000 Total energy: -848.873307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.873307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.273307 (E_RNA) where: Base-Base interactions energy: -509.761 where: short stacking energy: -214.811 Base-Backbone interact. energy: -1.435 local terms energy: -217.076651 where: bonds (distance) C4'-P energy: -42.522 bonds (distance) P-C4' energy: -46.609 flat angles C4'-P-C4' energy: -39.572 flat angles P-C4'-P energy: -30.655 tors. eta vs tors. theta energy: -57.720 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: 5 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -723.921734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.921734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.321734 (E_RNA) where: Base-Base interactions energy: -398.931 where: short stacking energy: -158.755 Base-Backbone interact. energy: 1.272 local terms energy: -205.662511 where: bonds (distance) C4'-P energy: -56.837 bonds (distance) P-C4' energy: -46.227 flat angles C4'-P-C4' energy: -41.932 flat angles P-C4'-P energy: -27.018 tors. eta vs tors. theta energy: -33.647 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: 9, replica: 1 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -606.516067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.516067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.116067 (E_RNA) where: Base-Base interactions energy: -325.311 where: short stacking energy: -153.294 Base-Backbone interact. energy: 1.753 local terms energy: -196.558200 where: bonds (distance) C4'-P energy: -46.346 bonds (distance) P-C4' energy: -48.281 flat angles C4'-P-C4' energy: -46.023 flat angles P-C4'-P energy: -31.428 tors. eta vs tors. theta energy: -24.481 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: 10, replica: 6 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -559.407441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.407441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.607441 (E_RNA) where: Base-Base interactions energy: -315.916 where: short stacking energy: -122.558 Base-Backbone interact. energy: -0.734 local terms energy: -150.957826 where: bonds (distance) C4'-P energy: -39.067 bonds (distance) P-C4' energy: -33.193 flat angles C4'-P-C4' energy: -46.299 flat angles P-C4'-P energy: -11.100 tors. eta vs tors. theta energy: -21.299 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: 1, replica: 2 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -1042.097819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.097819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.297819 (E_RNA) where: Base-Base interactions energy: -632.180 where: short stacking energy: -269.649 Base-Backbone interact. energy: -0.281 local terms energy: -290.836277 where: bonds (distance) C4'-P energy: -56.802 bonds (distance) P-C4' energy: -52.557 flat angles C4'-P-C4' energy: -60.224 flat angles P-C4'-P energy: -41.952 tors. eta vs tors. theta energy: -79.302 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: 2, replica: 8 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -988.809067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.809067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.409067 (E_RNA) where: Base-Base interactions energy: -595.204 where: short stacking energy: -244.281 Base-Backbone interact. energy: -1.498 local terms energy: -269.706485 where: bonds (distance) C4'-P energy: -54.113 bonds (distance) P-C4' energy: -45.752 flat angles C4'-P-C4' energy: -59.928 flat angles P-C4'-P energy: -34.927 tors. eta vs tors. theta energy: -74.987 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: 3, replica: 7 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -981.570128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.570128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.170128 (E_RNA) where: Base-Base interactions energy: -587.152 where: short stacking energy: -242.579 Base-Backbone interact. energy: -1.001 local terms energy: -271.017638 where: bonds (distance) C4'-P energy: -56.842 bonds (distance) P-C4' energy: -56.555 flat angles C4'-P-C4' energy: -55.219 flat angles P-C4'-P energy: -37.170 tors. eta vs tors. theta energy: -65.232 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: 4, replica: 3 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -957.985871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.985871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.585871 (E_RNA) where: Base-Base interactions energy: -575.164 where: short stacking energy: -229.400 Base-Backbone interact. energy: 1.548 local terms energy: -261.970143 where: bonds (distance) C4'-P energy: -47.197 bonds (distance) P-C4' energy: -57.684 flat angles C4'-P-C4' energy: -57.033 flat angles P-C4'-P energy: -34.730 tors. eta vs tors. theta energy: -65.326 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: 5, replica: 9 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -939.401035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.401035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.001035 (E_RNA) where: Base-Base interactions energy: -563.785 where: short stacking energy: -241.472 Base-Backbone interact. energy: -0.653 local terms energy: -252.563410 where: bonds (distance) C4'-P energy: -43.571 bonds (distance) P-C4' energy: -49.458 flat angles C4'-P-C4' energy: -59.940 flat angles P-C4'-P energy: -32.950 tors. eta vs tors. theta energy: -66.644 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: 6, replica: 4 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -899.865358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.865358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.265358 (E_RNA) where: Base-Base interactions energy: -523.937 where: short stacking energy: -229.032 Base-Backbone interact. energy: -0.673 local terms energy: -254.655323 where: bonds (distance) C4'-P energy: -42.706 bonds (distance) P-C4' energy: -52.146 flat angles C4'-P-C4' energy: -57.938 flat angles P-C4'-P energy: -31.012 tors. eta vs tors. theta energy: -70.854 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: 7, replica: 10 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -889.491002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.491002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.091002 (E_RNA) where: Base-Base interactions energy: -526.614 where: short stacking energy: -229.339 Base-Backbone interact. energy: -0.206 local terms energy: -240.270999 where: bonds (distance) C4'-P energy: -45.050 bonds (distance) P-C4' energy: -47.763 flat angles C4'-P-C4' energy: -52.007 flat angles P-C4'-P energy: -28.970 tors. eta vs tors. theta energy: -66.481 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: 8, replica: 5 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -730.150868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.150868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.750868 (E_RNA) where: Base-Base interactions energy: -408.656 where: short stacking energy: -169.131 Base-Backbone interact. energy: -1.659 local terms energy: -197.435956 where: bonds (distance) C4'-P energy: -47.591 bonds (distance) P-C4' energy: -41.224 flat angles C4'-P-C4' energy: -40.207 flat angles P-C4'-P energy: -25.430 tors. eta vs tors. theta energy: -42.984 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: 9, replica: 1 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -568.593392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.593392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.793392 (E_RNA) where: Base-Base interactions energy: -289.446 where: short stacking energy: -127.740 Base-Backbone interact. energy: 0.676 local terms energy: -188.023185 where: bonds (distance) C4'-P energy: -45.234 bonds (distance) P-C4' energy: -53.200 flat angles C4'-P-C4' energy: -45.755 flat angles P-C4'-P energy: -27.092 tors. eta vs tors. theta energy: -16.743 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: 10, replica: 6 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -569.556870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.556870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.956870 (E_RNA) where: Base-Base interactions energy: -302.295 where: short stacking energy: -134.815 Base-Backbone interact. energy: -0.496 local terms energy: -173.166003 where: bonds (distance) C4'-P energy: -36.910 bonds (distance) P-C4' energy: -50.793 flat angles C4'-P-C4' energy: -36.948 flat angles P-C4'-P energy: -22.882 tors. eta vs tors. theta energy: -25.634 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: 1, replica: 2 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -1049.292947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.292947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.892947 (E_RNA) where: Base-Base interactions energy: -648.687 where: short stacking energy: -279.159 Base-Backbone interact. energy: -2.268 local terms energy: -275.938345 where: bonds (distance) C4'-P energy: -47.724 bonds (distance) P-C4' energy: -46.215 flat angles C4'-P-C4' energy: -59.435 flat angles P-C4'-P energy: -36.274 tors. eta vs tors. theta energy: -86.290 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: 2, replica: 8 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -1009.844854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.844854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.444854 (E_RNA) where: Base-Base interactions energy: -611.037 where: short stacking energy: -245.002 Base-Backbone interact. energy: -0.717 local terms energy: -275.690548 where: bonds (distance) C4'-P energy: -50.687 bonds (distance) P-C4' energy: -58.364 flat angles C4'-P-C4' energy: -51.133 flat angles P-C4'-P energy: -37.914 tors. eta vs tors. theta energy: -77.591 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: 3, replica: 7 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -972.798577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.798577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.998577 (E_RNA) where: Base-Base interactions energy: -594.799 where: short stacking energy: -247.235 Base-Backbone interact. energy: -1.834 local terms energy: -257.365102 where: bonds (distance) C4'-P energy: -50.496 bonds (distance) P-C4' energy: -47.498 flat angles C4'-P-C4' energy: -55.303 flat angles P-C4'-P energy: -40.283 tors. eta vs tors. theta energy: -63.785 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: 4, replica: 3 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -956.997116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.997116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.397116 (E_RNA) where: Base-Base interactions energy: -581.395 where: short stacking energy: -235.040 Base-Backbone interact. energy: 1.791 local terms energy: -256.792796 where: bonds (distance) C4'-P energy: -47.503 bonds (distance) P-C4' energy: -50.386 flat angles C4'-P-C4' energy: -50.823 flat angles P-C4'-P energy: -41.535 tors. eta vs tors. theta energy: -66.545 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: 5, replica: 9 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -909.721026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.721026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.921026 (E_RNA) where: Base-Base interactions energy: -550.142 where: short stacking energy: -223.943 Base-Backbone interact. energy: -1.266 local terms energy: -239.512625 where: bonds (distance) C4'-P energy: -47.611 bonds (distance) P-C4' energy: -42.383 flat angles C4'-P-C4' energy: -57.954 flat angles P-C4'-P energy: -35.500 tors. eta vs tors. theta energy: -56.065 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: 6, replica: 4 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -882.627649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.627649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.227649 (E_RNA) where: Base-Base interactions energy: -502.481 where: short stacking energy: -204.882 Base-Backbone interact. energy: -1.657 local terms energy: -256.089885 where: bonds (distance) C4'-P energy: -47.771 bonds (distance) P-C4' energy: -59.607 flat angles C4'-P-C4' energy: -51.924 flat angles P-C4'-P energy: -30.876 tors. eta vs tors. theta energy: -65.912 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: 7, replica: 10 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -869.565661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.565661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.965661 (E_RNA) where: Base-Base interactions energy: -522.676 where: short stacking energy: -208.070 Base-Backbone interact. energy: -0.894 local terms energy: -225.395810 where: bonds (distance) C4'-P energy: -47.098 bonds (distance) P-C4' energy: -45.956 flat angles C4'-P-C4' energy: -50.615 flat angles P-C4'-P energy: -27.134 tors. eta vs tors. theta energy: -54.593 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: 5 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -730.330186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.330186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.730186 (E_RNA) where: Base-Base interactions energy: -403.377 where: short stacking energy: -162.237 Base-Backbone interact. energy: -1.560 local terms energy: -204.792560 where: bonds (distance) C4'-P energy: -43.914 bonds (distance) P-C4' energy: -54.927 flat angles C4'-P-C4' energy: -49.731 flat angles P-C4'-P energy: -26.017 tors. eta vs tors. theta energy: -30.204 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: 9, replica: 1 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -613.679129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.679129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.079129 (E_RNA) where: Base-Base interactions energy: -337.446 where: short stacking energy: -155.042 Base-Backbone interact. energy: 2.235 local terms energy: -184.868078 where: bonds (distance) C4'-P energy: -24.916 bonds (distance) P-C4' energy: -52.459 flat angles C4'-P-C4' energy: -49.525 flat angles P-C4'-P energy: -26.869 tors. eta vs tors. theta energy: -31.099 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: 6 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -553.425915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.425915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.825915 (E_RNA) where: Base-Base interactions energy: -292.039 where: short stacking energy: -135.537 Base-Backbone interact. energy: 5.484 local terms energy: -173.270536 where: bonds (distance) C4'-P energy: -38.267 bonds (distance) P-C4' energy: -45.202 flat angles C4'-P-C4' energy: -40.592 flat angles P-C4'-P energy: -23.956 tors. eta vs tors. theta energy: -25.253 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: 1, replica: 2 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -1051.512800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.512800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.512800 (E_RNA) where: Base-Base interactions energy: -637.850 where: short stacking energy: -286.727 Base-Backbone interact. energy: 0.686 local terms energy: -297.348739 where: bonds (distance) C4'-P energy: -48.027 bonds (distance) P-C4' energy: -56.284 flat angles C4'-P-C4' energy: -66.033 flat angles P-C4'-P energy: -41.057 tors. eta vs tors. theta energy: -85.948 Dist. restrs. and SS energy: -117.000 (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: 8 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -998.115829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.115829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.715829 (E_RNA) where: Base-Base interactions energy: -604.221 where: short stacking energy: -249.830 Base-Backbone interact. energy: 0.305 local terms energy: -271.799367 where: bonds (distance) C4'-P energy: -50.982 bonds (distance) P-C4' energy: -57.225 flat angles C4'-P-C4' energy: -58.446 flat angles P-C4'-P energy: -36.001 tors. eta vs tors. theta energy: -69.146 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: 3, replica: 7 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -970.097131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.097131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.497131 (E_RNA) where: Base-Base interactions energy: -575.858 where: short stacking energy: -224.513 Base-Backbone interact. energy: -2.985 local terms energy: -270.653437 where: bonds (distance) C4'-P energy: -52.112 bonds (distance) P-C4' energy: -52.818 flat angles C4'-P-C4' energy: -61.728 flat angles P-C4'-P energy: -42.771 tors. eta vs tors. theta energy: -61.225 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: 4, replica: 3 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -964.081515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.081515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.681515 (E_RNA) where: Base-Base interactions energy: -578.634 where: short stacking energy: -241.795 Base-Backbone interact. energy: -0.871 local terms energy: -262.176834 where: bonds (distance) C4'-P energy: -47.828 bonds (distance) P-C4' energy: -54.888 flat angles C4'-P-C4' energy: -54.052 flat angles P-C4'-P energy: -41.406 tors. eta vs tors. theta energy: -64.003 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: 5, replica: 9 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -930.498420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.498420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.098420 (E_RNA) where: Base-Base interactions energy: -559.541 where: short stacking energy: -233.060 Base-Backbone interact. energy: -2.048 local terms energy: -246.509151 where: bonds (distance) C4'-P energy: -48.273 bonds (distance) P-C4' energy: -52.152 flat angles C4'-P-C4' energy: -58.269 flat angles P-C4'-P energy: -27.000 tors. eta vs tors. theta energy: -60.815 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: 6, replica: 4 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -852.741011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.741011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.141011 (E_RNA) where: Base-Base interactions energy: -502.475 where: short stacking energy: -214.845 Base-Backbone interact. energy: -0.068 local terms energy: -229.598167 where: bonds (distance) C4'-P energy: -41.577 bonds (distance) P-C4' energy: -47.170 flat angles C4'-P-C4' energy: -49.354 flat angles P-C4'-P energy: -33.918 tors. eta vs tors. theta energy: -57.578 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: 7, replica: 10 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -841.520412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.520412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.520412 (E_RNA) where: Base-Base interactions energy: -481.800 where: short stacking energy: -191.097 Base-Backbone interact. energy: -1.495 local terms energy: -241.225571 where: bonds (distance) C4'-P energy: -49.719 bonds (distance) P-C4' energy: -48.737 flat angles C4'-P-C4' energy: -54.144 flat angles P-C4'-P energy: -37.444 tors. eta vs tors. theta energy: -51.182 Dist. restrs. and SS energy: -117.000 (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: 257 Temperature: 1.250000 Total energy: -734.986614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.986614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.186614 (E_RNA) where: Base-Base interactions energy: -404.817 where: short stacking energy: -180.901 Base-Backbone interact. energy: -0.840 local terms energy: -210.529915 where: bonds (distance) C4'-P energy: -45.123 bonds (distance) P-C4' energy: -50.287 flat angles C4'-P-C4' energy: -53.059 flat angles P-C4'-P energy: -24.856 tors. eta vs tors. theta energy: -37.204 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: 9, replica: 1 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -633.434416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.434416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.834416 (E_RNA) where: Base-Base interactions energy: -364.062 where: short stacking energy: -162.275 Base-Backbone interact. energy: 1.511 local terms energy: -177.283989 where: bonds (distance) C4'-P energy: -27.042 bonds (distance) P-C4' energy: -44.260 flat angles C4'-P-C4' energy: -41.479 flat angles P-C4'-P energy: -32.475 tors. eta vs tors. theta energy: -32.028 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: 6 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -563.637581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.637581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.637581 (E_RNA) where: Base-Base interactions energy: -303.679 where: short stacking energy: -130.325 Base-Backbone interact. energy: -1.358 local terms energy: -168.600911 where: bonds (distance) C4'-P energy: -39.908 bonds (distance) P-C4' energy: -41.957 flat angles C4'-P-C4' energy: -44.384 flat angles P-C4'-P energy: -31.540 tors. eta vs tors. theta energy: -10.813 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: 1, replica: 2 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -1056.980764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.980764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.580764 (E_RNA) where: Base-Base interactions energy: -640.695 where: short stacking energy: -272.270 Base-Backbone interact. energy: -2.904 local terms energy: -290.981714 where: bonds (distance) C4'-P energy: -42.542 bonds (distance) P-C4' energy: -53.711 flat angles C4'-P-C4' energy: -64.666 flat angles P-C4'-P energy: -44.949 tors. eta vs tors. theta energy: -85.114 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: 2, replica: 8 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -1017.239948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.239948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.839948 (E_RNA) where: Base-Base interactions energy: -623.630 where: short stacking energy: -239.125 Base-Backbone interact. energy: -4.000 local terms energy: -267.210051 where: bonds (distance) C4'-P energy: -56.055 bonds (distance) P-C4' energy: -52.936 flat angles C4'-P-C4' energy: -58.348 flat angles P-C4'-P energy: -38.225 tors. eta vs tors. theta energy: -61.646 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: 3, replica: 3 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -990.281694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.281694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.881694 (E_RNA) where: Base-Base interactions energy: -587.255 where: short stacking energy: -230.963 Base-Backbone interact. energy: -0.565 local terms energy: -280.061886 where: bonds (distance) C4'-P energy: -53.634 bonds (distance) P-C4' energy: -58.882 flat angles C4'-P-C4' energy: -61.366 flat angles P-C4'-P energy: -35.692 tors. eta vs tors. theta energy: -70.487 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: 4, replica: 7 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -969.235319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.235319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.635319 (E_RNA) where: Base-Base interactions energy: -598.239 where: short stacking energy: -236.261 Base-Backbone interact. energy: 1.935 local terms energy: -252.331622 where: bonds (distance) C4'-P energy: -47.569 bonds (distance) P-C4' energy: -45.945 flat angles C4'-P-C4' energy: -60.437 flat angles P-C4'-P energy: -34.509 tors. eta vs tors. theta energy: -63.871 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: 5, replica: 9 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -916.400676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.400676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.800676 (E_RNA) where: Base-Base interactions energy: -559.283 where: short stacking energy: -228.920 Base-Backbone interact. energy: -0.798 local terms energy: -235.719799 where: bonds (distance) C4'-P energy: -42.226 bonds (distance) P-C4' energy: -40.598 flat angles C4'-P-C4' energy: -51.115 flat angles P-C4'-P energy: -35.802 tors. eta vs tors. theta energy: -65.979 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: 6, replica: 4 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -856.304988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.304988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.504988 (E_RNA) where: Base-Base interactions energy: -499.970 where: short stacking energy: -207.549 Base-Backbone interact. energy: -0.018 local terms energy: -237.516962 where: bonds (distance) C4'-P energy: -55.405 bonds (distance) P-C4' energy: -42.247 flat angles C4'-P-C4' energy: -44.973 flat angles P-C4'-P energy: -38.124 tors. eta vs tors. theta energy: -56.768 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: 5 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -751.981214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.981214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.381214 (E_RNA) where: Base-Base interactions energy: -411.785 where: short stacking energy: -169.672 Base-Backbone interact. energy: -1.755 local terms energy: -217.840660 where: bonds (distance) C4'-P energy: -49.311 bonds (distance) P-C4' energy: -54.700 flat angles C4'-P-C4' energy: -47.811 flat angles P-C4'-P energy: -31.136 tors. eta vs tors. theta energy: -34.883 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: 10 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -839.517575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.517575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.117575 (E_RNA) where: Base-Base interactions energy: -495.898 where: short stacking energy: -199.870 Base-Backbone interact. energy: -0.765 local terms energy: -220.454670 where: bonds (distance) C4'-P energy: -35.666 bonds (distance) P-C4' energy: -50.727 flat angles C4'-P-C4' energy: -47.728 flat angles P-C4'-P energy: -30.857 tors. eta vs tors. theta energy: -55.476 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: 9, replica: 6 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -578.761955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.761955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.761955 (E_RNA) where: Base-Base interactions energy: -316.663 where: short stacking energy: -135.570 Base-Backbone interact. energy: -0.167 local terms energy: -171.932686 where: bonds (distance) C4'-P energy: -36.565 bonds (distance) P-C4' energy: -46.274 flat angles C4'-P-C4' energy: -49.436 flat angles P-C4'-P energy: -28.291 tors. eta vs tors. theta energy: -11.366 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: 10, replica: 1 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -599.816241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.816241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.616241 (E_RNA) where: Base-Base interactions energy: -322.519 where: short stacking energy: -115.874 Base-Backbone interact. energy: -0.835 local terms energy: -170.262333 where: bonds (distance) C4'-P energy: -45.636 bonds (distance) P-C4' energy: -49.241 flat angles C4'-P-C4' energy: -34.909 flat angles P-C4'-P energy: -28.762 tors. eta vs tors. theta energy: -11.715 Dist. restrs. and SS energy: -106.200 (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: 259 Temperature: 0.900000 Total energy: -1029.194714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.194714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.594714 (E_RNA) where: Base-Base interactions energy: -618.323 where: short stacking energy: -260.114 Base-Backbone interact. energy: -2.373 local terms energy: -287.898614 where: bonds (distance) C4'-P energy: -46.547 bonds (distance) P-C4' energy: -56.369 flat angles C4'-P-C4' energy: -58.838 flat angles P-C4'-P energy: -42.528 tors. eta vs tors. theta energy: -83.617 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: 2, replica: 8 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -989.213312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.213312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.613312 (E_RNA) where: Base-Base interactions energy: -599.645 where: short stacking energy: -252.946 Base-Backbone interact. energy: -1.111 local terms energy: -267.857390 where: bonds (distance) C4'-P energy: -55.132 bonds (distance) P-C4' energy: -53.982 flat angles C4'-P-C4' energy: -59.564 flat angles P-C4'-P energy: -39.486 tors. eta vs tors. theta energy: -59.694 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: 3, replica: 3 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -996.690529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.690529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.290529 (E_RNA) where: Base-Base interactions energy: -595.422 where: short stacking energy: -248.784 Base-Backbone interact. energy: -0.622 local terms energy: -278.246417 where: bonds (distance) C4'-P energy: -56.179 bonds (distance) P-C4' energy: -58.454 flat angles C4'-P-C4' energy: -51.974 flat angles P-C4'-P energy: -37.401 tors. eta vs tors. theta energy: -74.239 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: 4, replica: 7 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -970.697133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.697133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.097133 (E_RNA) where: Base-Base interactions energy: -594.010 where: short stacking energy: -217.140 Base-Backbone interact. energy: 1.841 local terms energy: -257.927897 where: bonds (distance) C4'-P energy: -52.914 bonds (distance) P-C4' energy: -55.867 flat angles C4'-P-C4' energy: -57.436 flat angles P-C4'-P energy: -31.462 tors. eta vs tors. theta energy: -60.249 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: 5, replica: 9 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -925.343926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.343926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.543926 (E_RNA) where: Base-Base interactions energy: -555.290 where: short stacking energy: -223.331 Base-Backbone interact. energy: -0.983 local terms energy: -250.271309 where: bonds (distance) C4'-P energy: -48.270 bonds (distance) P-C4' energy: -50.624 flat angles C4'-P-C4' energy: -54.395 flat angles P-C4'-P energy: -30.100 tors. eta vs tors. theta energy: -66.882 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: 6, replica: 4 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -853.200965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.200965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.800965 (E_RNA) where: Base-Base interactions energy: -506.687 where: short stacking energy: -213.888 Base-Backbone interact. energy: -0.904 local terms energy: -223.209494 where: bonds (distance) C4'-P energy: -43.514 bonds (distance) P-C4' energy: -44.392 flat angles C4'-P-C4' energy: -49.345 flat angles P-C4'-P energy: -30.807 tors. eta vs tors. theta energy: -55.151 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: 7, replica: 5 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -777.239922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.239922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.239922 (E_RNA) where: Base-Base interactions energy: -446.988 where: short stacking energy: -188.436 Base-Backbone interact. energy: 0.795 local terms energy: -214.046911 where: bonds (distance) C4'-P energy: -35.219 bonds (distance) P-C4' energy: -54.528 flat angles C4'-P-C4' energy: -50.491 flat angles P-C4'-P energy: -22.355 tors. eta vs tors. theta energy: -51.455 Dist. restrs. and SS energy: -117.000 (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: 259 Temperature: 1.250000 Total energy: -811.869260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.869260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.869260 (E_RNA) where: Base-Base interactions energy: -494.908 where: short stacking energy: -191.877 Base-Backbone interact. energy: -2.019 local terms energy: -197.942500 where: bonds (distance) C4'-P energy: -36.860 bonds (distance) P-C4' energy: -37.091 flat angles C4'-P-C4' energy: -48.858 flat angles P-C4'-P energy: -36.986 tors. eta vs tors. theta energy: -38.148 Dist. restrs. and SS energy: -117.000 (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: 259 Temperature: 1.300000 Total energy: -562.131960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.131960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.131960 (E_RNA) where: Base-Base interactions energy: -297.893 where: short stacking energy: -129.142 Base-Backbone interact. energy: -2.399 local terms energy: -171.840143 where: bonds (distance) C4'-P energy: -41.990 bonds (distance) P-C4' energy: -39.095 flat angles C4'-P-C4' energy: -47.392 flat angles P-C4'-P energy: -29.268 tors. eta vs tors. theta energy: -14.096 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: 10, replica: 1 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -626.733604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.733604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.733604 (E_RNA) where: Base-Base interactions energy: -342.625 where: short stacking energy: -141.030 Base-Backbone interact. energy: 3.999 local terms energy: -180.107648 where: bonds (distance) C4'-P energy: -42.095 bonds (distance) P-C4' energy: -41.403 flat angles C4'-P-C4' energy: -45.136 flat angles P-C4'-P energy: -34.398 tors. eta vs tors. theta energy: -17.076 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: 1, replica: 2 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -1033.648146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.648146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.048146 (E_RNA) where: Base-Base interactions energy: -634.194 where: short stacking energy: -257.146 Base-Backbone interact. energy: -1.126 local terms energy: -277.727888 where: bonds (distance) C4'-P energy: -52.165 bonds (distance) P-C4' energy: -59.196 flat angles C4'-P-C4' energy: -56.712 flat angles P-C4'-P energy: -31.154 tors. eta vs tors. theta energy: -78.501 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: 2, replica: 8 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -998.963346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.963346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.563346 (E_RNA) where: Base-Base interactions energy: -608.438 where: short stacking energy: -238.677 Base-Backbone interact. energy: -0.702 local terms energy: -267.423538 where: bonds (distance) C4'-P energy: -49.887 bonds (distance) P-C4' energy: -60.676 flat angles C4'-P-C4' energy: -53.761 flat angles P-C4'-P energy: -37.753 tors. eta vs tors. theta energy: -65.347 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: 3, replica: 3 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -996.426746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.426746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.026746 (E_RNA) where: Base-Base interactions energy: -606.819 where: short stacking energy: -256.854 Base-Backbone interact. energy: -0.946 local terms energy: -266.261797 where: bonds (distance) C4'-P energy: -45.696 bonds (distance) P-C4' energy: -49.964 flat angles C4'-P-C4' energy: -60.283 flat angles P-C4'-P energy: -39.321 tors. eta vs tors. theta energy: -70.999 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: 4, replica: 7 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -980.157795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.157795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.757795 (E_RNA) where: Base-Base interactions energy: -604.521 where: short stacking energy: -240.815 Base-Backbone interact. energy: -1.023 local terms energy: -252.214232 where: bonds (distance) C4'-P energy: -52.070 bonds (distance) P-C4' energy: -48.025 flat angles C4'-P-C4' energy: -55.624 flat angles P-C4'-P energy: -31.849 tors. eta vs tors. theta energy: -64.647 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: 5, replica: 9 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -929.001702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.001702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.401702 (E_RNA) where: Base-Base interactions energy: -559.349 where: short stacking energy: -232.882 Base-Backbone interact. energy: -0.754 local terms energy: -248.298214 where: bonds (distance) C4'-P energy: -53.016 bonds (distance) P-C4' energy: -39.327 flat angles C4'-P-C4' energy: -54.426 flat angles P-C4'-P energy: -45.829 tors. eta vs tors. theta energy: -55.700 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: 6, replica: 4 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -864.321358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.321358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.921358 (E_RNA) where: Base-Base interactions energy: -523.876 where: short stacking energy: -212.345 Base-Backbone interact. energy: -0.722 local terms energy: -217.323266 where: bonds (distance) C4'-P energy: -41.653 bonds (distance) P-C4' energy: -46.672 flat angles C4'-P-C4' energy: -49.138 flat angles P-C4'-P energy: -28.627 tors. eta vs tors. theta energy: -51.234 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: 7, replica: 10 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -749.797573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.797573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.397573 (E_RNA) where: Base-Base interactions energy: -416.981 where: short stacking energy: -171.888 Base-Backbone interact. energy: -2.106 local terms energy: -208.310626 where: bonds (distance) C4'-P energy: -47.782 bonds (distance) P-C4' energy: -52.169 flat angles C4'-P-C4' energy: -34.143 flat angles P-C4'-P energy: -39.096 tors. eta vs tors. theta energy: -35.122 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: 8, replica: 5 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -748.211948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.211948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.211948 (E_RNA) where: Base-Base interactions energy: -429.039 where: short stacking energy: -175.768 Base-Backbone interact. energy: -0.912 local terms energy: -201.260242 where: bonds (distance) C4'-P energy: -47.224 bonds (distance) P-C4' energy: -28.520 flat angles C4'-P-C4' energy: -47.617 flat angles P-C4'-P energy: -34.788 tors. eta vs tors. theta energy: -43.110 Dist. restrs. and SS energy: -117.000 (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: 260 Temperature: 1.300000 Total energy: -653.663374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.663374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.263374 (E_RNA) where: Base-Base interactions energy: -353.419 where: short stacking energy: -161.270 Base-Backbone interact. energy: 5.563 local terms energy: -201.406820 where: bonds (distance) C4'-P energy: -39.651 bonds (distance) P-C4' energy: -44.342 flat angles C4'-P-C4' energy: -54.100 flat angles P-C4'-P energy: -30.052 tors. eta vs tors. theta energy: -33.263 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: 6 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -535.793418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.793418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.993418 (E_RNA) where: Base-Base interactions energy: -263.215 where: short stacking energy: -127.290 Base-Backbone interact. energy: 1.845 local terms energy: -182.623211 where: bonds (distance) C4'-P energy: -37.452 bonds (distance) P-C4' energy: -56.056 flat angles C4'-P-C4' energy: -41.981 flat angles P-C4'-P energy: -18.675 tors. eta vs tors. theta energy: -28.460 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: 1, replica: 2 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -1037.955486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.955486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.155486 (E_RNA) where: Base-Base interactions energy: -640.084 where: short stacking energy: -263.776 Base-Backbone interact. energy: -2.318 local terms energy: -276.753552 where: bonds (distance) C4'-P energy: -53.486 bonds (distance) P-C4' energy: -50.875 flat angles C4'-P-C4' energy: -50.305 flat angles P-C4'-P energy: -43.275 tors. eta vs tors. theta energy: -78.812 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: 2, replica: 3 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -1021.347641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.347641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.547641 (E_RNA) where: Base-Base interactions energy: -632.794 where: short stacking energy: -271.094 Base-Backbone interact. energy: -1.228 local terms energy: -268.525185 where: bonds (distance) C4'-P energy: -54.658 bonds (distance) P-C4' energy: -55.652 flat angles C4'-P-C4' energy: -53.553 flat angles P-C4'-P energy: -36.545 tors. eta vs tors. theta energy: -68.117 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: 3, replica: 8 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -989.773189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.773189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.173189 (E_RNA) where: Base-Base interactions energy: -600.048 where: short stacking energy: -246.368 Base-Backbone interact. energy: -0.392 local terms energy: -268.732874 where: bonds (distance) C4'-P energy: -50.077 bonds (distance) P-C4' energy: -56.124 flat angles C4'-P-C4' energy: -53.501 flat angles P-C4'-P energy: -35.171 tors. eta vs tors. theta energy: -73.861 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: 4, replica: 9 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -957.010067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.010067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.410067 (E_RNA) where: Base-Base interactions energy: -570.726 where: short stacking energy: -244.921 Base-Backbone interact. energy: -0.425 local terms energy: -265.259780 where: bonds (distance) C4'-P energy: -41.592 bonds (distance) P-C4' energy: -54.113 flat angles C4'-P-C4' energy: -58.755 flat angles P-C4'-P energy: -29.823 tors. eta vs tors. theta energy: -80.976 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: 5, replica: 7 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -923.243064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.243064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.443064 (E_RNA) where: Base-Base interactions energy: -556.800 where: short stacking energy: -214.834 Base-Backbone interact. energy: -1.946 local terms energy: -245.696563 where: bonds (distance) C4'-P energy: -49.955 bonds (distance) P-C4' energy: -50.461 flat angles C4'-P-C4' energy: -55.093 flat angles P-C4'-P energy: -34.471 tors. eta vs tors. theta energy: -55.717 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: 6, replica: 4 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -875.901284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.901284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.901284 (E_RNA) where: Base-Base interactions energy: -521.738 where: short stacking energy: -219.963 Base-Backbone interact. energy: -0.220 local terms energy: -236.943768 where: bonds (distance) C4'-P energy: -37.477 bonds (distance) P-C4' energy: -52.357 flat angles C4'-P-C4' energy: -55.278 flat angles P-C4'-P energy: -26.567 tors. eta vs tors. theta energy: -65.265 Dist. restrs. and SS energy: -117.000 (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: 261 Temperature: 1.200000 Total energy: -747.284744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.284744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.884744 (E_RNA) where: Base-Base interactions energy: -400.200 where: short stacking energy: -170.341 Base-Backbone interact. energy: 0.003 local terms energy: -224.687579 where: bonds (distance) C4'-P energy: -45.137 bonds (distance) P-C4' energy: -59.121 flat angles C4'-P-C4' energy: -49.287 flat angles P-C4'-P energy: -35.413 tors. eta vs tors. theta energy: -35.730 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: 8, replica: 5 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -714.254019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.254019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.854019 (E_RNA) where: Base-Base interactions energy: -392.044 where: short stacking energy: -160.447 Base-Backbone interact. energy: -1.164 local terms energy: -198.646103 where: bonds (distance) C4'-P energy: -43.824 bonds (distance) P-C4' energy: -53.933 flat angles C4'-P-C4' energy: -46.486 flat angles P-C4'-P energy: -29.610 tors. eta vs tors. theta energy: -24.794 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: 9, replica: 1 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -686.728076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.728076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.528076 (E_RNA) where: Base-Base interactions energy: -378.630 where: short stacking energy: -157.852 Base-Backbone interact. energy: -0.427 local terms energy: -192.471525 where: bonds (distance) C4'-P energy: -39.286 bonds (distance) P-C4' energy: -40.722 flat angles C4'-P-C4' energy: -46.239 flat angles P-C4'-P energy: -36.687 tors. eta vs tors. theta energy: -29.538 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: 10, replica: 6 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -551.040220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.040220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.240220 (E_RNA) where: Base-Base interactions energy: -273.412 where: short stacking energy: -117.727 Base-Backbone interact. energy: 0.053 local terms energy: -185.880989 where: bonds (distance) C4'-P energy: -34.953 bonds (distance) P-C4' energy: -54.156 flat angles C4'-P-C4' energy: -53.364 flat angles P-C4'-P energy: -20.756 tors. eta vs tors. theta energy: -22.651 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: 1, replica: 2 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -1039.969055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.969055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.169055 (E_RNA) where: Base-Base interactions energy: -615.536 where: short stacking energy: -261.522 Base-Backbone interact. energy: -0.293 local terms energy: -305.340009 where: bonds (distance) C4'-P energy: -55.134 bonds (distance) P-C4' energy: -57.472 flat angles C4'-P-C4' energy: -54.955 flat angles P-C4'-P energy: -51.324 tors. eta vs tors. theta energy: -86.454 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: 2, replica: 3 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -1015.163467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.163467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.163467 (E_RNA) where: Base-Base interactions energy: -627.973 where: short stacking energy: -258.148 Base-Backbone interact. energy: 0.816 local terms energy: -271.006173 where: bonds (distance) C4'-P energy: -50.175 bonds (distance) P-C4' energy: -59.424 flat angles C4'-P-C4' energy: -59.662 flat angles P-C4'-P energy: -34.188 tors. eta vs tors. theta energy: -67.557 Dist. restrs. and SS energy: -117.000 (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: 262 Temperature: 1.000000 Total energy: -991.817676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.817676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.417676 (E_RNA) where: Base-Base interactions energy: -609.246 where: short stacking energy: -245.844 Base-Backbone interact. energy: -0.598 local terms energy: -259.574055 where: bonds (distance) C4'-P energy: -40.095 bonds (distance) P-C4' energy: -53.446 flat angles C4'-P-C4' energy: -61.476 flat angles P-C4'-P energy: -38.289 tors. eta vs tors. theta energy: -66.268 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: 4, replica: 9 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -962.116386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.116386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.716386 (E_RNA) where: Base-Base interactions energy: -566.776 where: short stacking energy: -228.217 Base-Backbone interact. energy: -0.894 local terms energy: -272.046395 where: bonds (distance) C4'-P energy: -52.538 bonds (distance) P-C4' energy: -54.903 flat angles C4'-P-C4' energy: -61.791 flat angles P-C4'-P energy: -33.242 tors. eta vs tors. theta energy: -69.573 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: 5, replica: 4 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -930.734608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.734608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.134608 (E_RNA) where: Base-Base interactions energy: -564.768 where: short stacking energy: -226.668 Base-Backbone interact. energy: 0.136 local terms energy: -245.502351 where: bonds (distance) C4'-P energy: -53.883 bonds (distance) P-C4' energy: -44.767 flat angles C4'-P-C4' energy: -56.011 flat angles P-C4'-P energy: -27.286 tors. eta vs tors. theta energy: -63.556 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: 6, replica: 7 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -890.985924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.985924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.385924 (E_RNA) where: Base-Base interactions energy: -526.568 where: short stacking energy: -221.014 Base-Backbone interact. energy: -0.077 local terms energy: -243.740944 where: bonds (distance) C4'-P energy: -42.602 bonds (distance) P-C4' energy: -42.043 flat angles C4'-P-C4' energy: -61.124 flat angles P-C4'-P energy: -36.413 tors. eta vs tors. theta energy: -61.559 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: 7, replica: 5 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -728.766249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.766249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.566249 (E_RNA) where: Base-Base interactions energy: -392.752 where: short stacking energy: -174.667 Base-Backbone interact. energy: -1.564 local terms energy: -219.249508 where: bonds (distance) C4'-P energy: -48.391 bonds (distance) P-C4' energy: -49.363 flat angles C4'-P-C4' energy: -43.610 flat angles P-C4'-P energy: -38.181 tors. eta vs tors. theta energy: -39.704 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: 8, replica: 10 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -722.628657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.628657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.628657 (E_RNA) where: Base-Base interactions energy: -403.125 where: short stacking energy: -155.789 Base-Backbone interact. energy: -1.466 local terms energy: -201.037725 where: bonds (distance) C4'-P energy: -43.213 bonds (distance) P-C4' energy: -37.798 flat angles C4'-P-C4' energy: -47.128 flat angles P-C4'-P energy: -33.418 tors. eta vs tors. theta energy: -39.481 Dist. restrs. and SS energy: -117.000 (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: 262 Temperature: 1.300000 Total energy: -663.747102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.747102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.947102 (E_RNA) where: Base-Base interactions energy: -342.973 where: short stacking energy: -137.276 Base-Backbone interact. energy: -1.718 local terms energy: -209.256044 where: bonds (distance) C4'-P energy: -51.710 bonds (distance) P-C4' energy: -45.919 flat angles C4'-P-C4' energy: -42.880 flat angles P-C4'-P energy: -35.003 tors. eta vs tors. theta energy: -33.744 Dist. restrs. and SS energy: -109.800 (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: 262 Temperature: 1.350000 Total energy: -606.171710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.171710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.171710 (E_RNA) where: Base-Base interactions energy: -332.219 where: short stacking energy: -151.458 Base-Backbone interact. energy: 2.453 local terms energy: -186.406161 where: bonds (distance) C4'-P energy: -46.874 bonds (distance) P-C4' energy: -51.166 flat angles C4'-P-C4' energy: -37.714 flat angles P-C4'-P energy: -28.871 tors. eta vs tors. theta energy: -21.782 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: 1, replica: 2 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -1053.472599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.472599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.072599 (E_RNA) where: Base-Base interactions energy: -637.007 where: short stacking energy: -269.757 Base-Backbone interact. energy: -3.826 local terms energy: -290.239091 where: bonds (distance) C4'-P energy: -45.835 bonds (distance) P-C4' energy: -59.609 flat angles C4'-P-C4' energy: -65.841 flat angles P-C4'-P energy: -39.368 tors. eta vs tors. theta energy: -79.587 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: 2, replica: 3 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -994.587546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.587546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.187546 (E_RNA) where: Base-Base interactions energy: -581.992 where: short stacking energy: -245.520 Base-Backbone interact. energy: -2.057 local terms energy: -288.138474 where: bonds (distance) C4'-P energy: -58.474 bonds (distance) P-C4' energy: -50.194 flat angles C4'-P-C4' energy: -62.038 flat angles P-C4'-P energy: -48.679 tors. eta vs tors. theta energy: -68.753 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: 3, replica: 8 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -990.233356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.233356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.633356 (E_RNA) where: Base-Base interactions energy: -605.488 where: short stacking energy: -233.078 Base-Backbone interact. energy: 1.233 local terms energy: -265.378488 where: bonds (distance) C4'-P energy: -50.656 bonds (distance) P-C4' energy: -53.694 flat angles C4'-P-C4' energy: -49.562 flat angles P-C4'-P energy: -44.609 tors. eta vs tors. theta energy: -66.857 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: 4, replica: 9 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -977.574429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.574429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.174429 (E_RNA) where: Base-Base interactions energy: -591.131 where: short stacking energy: -240.938 Base-Backbone interact. energy: -1.038 local terms energy: -263.005298 where: bonds (distance) C4'-P energy: -58.025 bonds (distance) P-C4' energy: -54.150 flat angles C4'-P-C4' energy: -56.772 flat angles P-C4'-P energy: -31.707 tors. eta vs tors. theta energy: -62.351 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: 5, replica: 4 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -906.976644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.976644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.576644 (E_RNA) where: Base-Base interactions energy: -540.285 where: short stacking energy: -203.487 Base-Backbone interact. energy: 1.372 local terms energy: -245.663751 where: bonds (distance) C4'-P energy: -44.621 bonds (distance) P-C4' energy: -53.500 flat angles C4'-P-C4' energy: -52.565 flat angles P-C4'-P energy: -39.348 tors. eta vs tors. theta energy: -55.630 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: 6, replica: 7 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -891.352546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.352546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.952546 (E_RNA) where: Base-Base interactions energy: -526.746 where: short stacking energy: -222.462 Base-Backbone interact. energy: -1.353 local terms energy: -240.853868 where: bonds (distance) C4'-P energy: -55.842 bonds (distance) P-C4' energy: -42.412 flat angles C4'-P-C4' energy: -49.156 flat angles P-C4'-P energy: -34.531 tors. eta vs tors. theta energy: -58.914 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: 7, replica: 5 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -747.715774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.715774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.315774 (E_RNA) where: Base-Base interactions energy: -403.234 where: short stacking energy: -183.161 Base-Backbone interact. energy: 0.326 local terms energy: -222.407706 where: bonds (distance) C4'-P energy: -55.130 bonds (distance) P-C4' energy: -42.977 flat angles C4'-P-C4' energy: -46.447 flat angles P-C4'-P energy: -32.025 tors. eta vs tors. theta energy: -45.828 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: 8, replica: 1 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -689.765434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.765434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.165434 (E_RNA) where: Base-Base interactions energy: -373.687 where: short stacking energy: -160.717 Base-Backbone interact. energy: -1.301 local terms energy: -194.177357 where: bonds (distance) C4'-P energy: -44.496 bonds (distance) P-C4' energy: -47.358 flat angles C4'-P-C4' energy: -52.230 flat angles P-C4'-P energy: -21.069 tors. eta vs tors. theta energy: -29.025 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: 9, replica: 10 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -698.614629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.614629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.014629 (E_RNA) where: Base-Base interactions energy: -391.366 where: short stacking energy: -169.304 Base-Backbone interact. energy: 4.665 local terms energy: -191.313624 where: bonds (distance) C4'-P energy: -41.441 bonds (distance) P-C4' energy: -39.461 flat angles C4'-P-C4' energy: -43.926 flat angles P-C4'-P energy: -34.428 tors. eta vs tors. theta energy: -32.058 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: 10, replica: 6 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -583.015348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.015348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.215348 (E_RNA) where: Base-Base interactions energy: -298.701 where: short stacking energy: -133.335 Base-Backbone interact. energy: -1.392 local terms energy: -191.122439 where: bonds (distance) C4'-P energy: -39.831 bonds (distance) P-C4' energy: -51.674 flat angles C4'-P-C4' energy: -44.415 flat angles P-C4'-P energy: -34.378 tors. eta vs tors. theta energy: -20.824 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: 1, replica: 3 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -1021.440183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.440183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.040183 (E_RNA) where: Base-Base interactions energy: -618.697 where: short stacking energy: -260.506 Base-Backbone interact. energy: -0.327 local terms energy: -280.016632 where: bonds (distance) C4'-P energy: -55.087 bonds (distance) P-C4' energy: -55.119 flat angles C4'-P-C4' energy: -58.756 flat angles P-C4'-P energy: -36.842 tors. eta vs tors. theta energy: -74.213 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: 2, replica: 2 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -1029.788812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.788812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.188812 (E_RNA) where: Base-Base interactions energy: -618.614 where: short stacking energy: -261.399 Base-Backbone interact. energy: -0.880 local terms energy: -289.695549 where: bonds (distance) C4'-P energy: -55.541 bonds (distance) P-C4' energy: -53.948 flat angles C4'-P-C4' energy: -58.465 flat angles P-C4'-P energy: -42.024 tors. eta vs tors. theta energy: -79.717 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: 3, replica: 9 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -1019.648743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.648743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.848743 (E_RNA) where: Base-Base interactions energy: -607.135 where: short stacking energy: -261.353 Base-Backbone interact. energy: -1.664 local terms energy: -292.050351 where: bonds (distance) C4'-P energy: -54.458 bonds (distance) P-C4' energy: -59.063 flat angles C4'-P-C4' energy: -63.323 flat angles P-C4'-P energy: -35.250 tors. eta vs tors. theta energy: -79.956 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: 4, replica: 8 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -983.681126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.681126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.281126 (E_RNA) where: Base-Base interactions energy: -590.950 where: short stacking energy: -236.109 Base-Backbone interact. energy: -1.412 local terms energy: -268.919300 where: bonds (distance) C4'-P energy: -50.888 bonds (distance) P-C4' energy: -51.439 flat angles C4'-P-C4' energy: -60.928 flat angles P-C4'-P energy: -35.160 tors. eta vs tors. theta energy: -70.504 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: 5, replica: 4 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -920.133403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.133403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.533403 (E_RNA) where: Base-Base interactions energy: -540.460 where: short stacking energy: -211.218 Base-Backbone interact. energy: -1.013 local terms energy: -258.060022 where: bonds (distance) C4'-P energy: -51.015 bonds (distance) P-C4' energy: -58.491 flat angles C4'-P-C4' energy: -52.211 flat angles P-C4'-P energy: -40.526 tors. eta vs tors. theta energy: -55.817 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: 6, replica: 7 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -888.828899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.828899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.828899 (E_RNA) where: Base-Base interactions energy: -527.077 where: short stacking energy: -222.410 Base-Backbone interact. energy: -0.645 local terms energy: -244.106912 where: bonds (distance) C4'-P energy: -51.809 bonds (distance) P-C4' energy: -47.683 flat angles C4'-P-C4' energy: -48.267 flat angles P-C4'-P energy: -30.910 tors. eta vs tors. theta energy: -65.438 Dist. restrs. and SS energy: -117.000 (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: 264 Temperature: 1.200000 Total energy: -731.351212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.351212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.751212 (E_RNA) where: Base-Base interactions energy: -394.716 where: short stacking energy: -166.687 Base-Backbone interact. energy: -1.630 local terms energy: -214.404831 where: bonds (distance) C4'-P energy: -51.536 bonds (distance) P-C4' energy: -45.888 flat angles C4'-P-C4' energy: -48.730 flat angles P-C4'-P energy: -21.409 tors. eta vs tors. theta energy: -46.842 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: 1 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -704.989736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.989736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.389736 (E_RNA) where: Base-Base interactions energy: -380.241 where: short stacking energy: -173.042 Base-Backbone interact. energy: -0.329 local terms energy: -203.819191 where: bonds (distance) C4'-P energy: -42.744 bonds (distance) P-C4' energy: -41.601 flat angles C4'-P-C4' energy: -55.440 flat angles P-C4'-P energy: -23.342 tors. eta vs tors. theta energy: -40.692 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: 9, replica: 10 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -690.214922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.214922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.614922 (E_RNA) where: Base-Base interactions energy: -364.696 where: short stacking energy: -163.622 Base-Backbone interact. energy: -2.238 local terms energy: -202.680654 where: bonds (distance) C4'-P energy: -44.727 bonds (distance) P-C4' energy: -61.196 flat angles C4'-P-C4' energy: -48.695 flat angles P-C4'-P energy: -25.200 tors. eta vs tors. theta energy: -22.863 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: 10, replica: 6 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -598.958596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.958596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.158596 (E_RNA) where: Base-Base interactions energy: -343.320 where: short stacking energy: -130.712 Base-Backbone interact. energy: 0.079 local terms energy: -163.918217 where: bonds (distance) C4'-P energy: -32.575 bonds (distance) P-C4' energy: -47.423 flat angles C4'-P-C4' energy: -45.225 flat angles P-C4'-P energy: -22.789 tors. eta vs tors. theta energy: -15.906 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: 1, replica: 3 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -1019.613702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.613702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.213702 (E_RNA) where: Base-Base interactions energy: -622.336 where: short stacking energy: -270.567 Base-Backbone interact. energy: -1.187 local terms energy: -273.691154 where: bonds (distance) C4'-P energy: -50.439 bonds (distance) P-C4' energy: -47.795 flat angles C4'-P-C4' energy: -59.528 flat angles P-C4'-P energy: -44.983 tors. eta vs tors. theta energy: -70.947 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: 2, replica: 2 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -1011.434125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.434125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.834125 (E_RNA) where: Base-Base interactions energy: -608.507 where: short stacking energy: -268.625 Base-Backbone interact. energy: -0.568 local terms energy: -281.759095 where: bonds (distance) C4'-P energy: -46.881 bonds (distance) P-C4' energy: -56.821 flat angles C4'-P-C4' energy: -62.744 flat angles P-C4'-P energy: -38.946 tors. eta vs tors. theta energy: -76.366 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: 3, replica: 9 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -1020.762093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.762093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.362093 (E_RNA) where: Base-Base interactions energy: -616.845 where: short stacking energy: -258.845 Base-Backbone interact. energy: -0.758 local terms energy: -280.759626 where: bonds (distance) C4'-P energy: -58.801 bonds (distance) P-C4' energy: -53.381 flat angles C4'-P-C4' energy: -55.202 flat angles P-C4'-P energy: -34.982 tors. eta vs tors. theta energy: -78.393 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: 4, replica: 8 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -973.863629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.863629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.263629 (E_RNA) where: Base-Base interactions energy: -583.263 where: short stacking energy: -241.599 Base-Backbone interact. energy: -0.128 local terms energy: -269.872375 where: bonds (distance) C4'-P energy: -52.196 bonds (distance) P-C4' energy: -53.142 flat angles C4'-P-C4' energy: -56.646 flat angles P-C4'-P energy: -35.510 tors. eta vs tors. theta energy: -72.378 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: 5, replica: 4 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -919.132875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.132875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.332875 (E_RNA) where: Base-Base interactions energy: -553.154 where: short stacking energy: -220.992 Base-Backbone interact. energy: -2.217 local terms energy: -244.962229 where: bonds (distance) C4'-P energy: -43.324 bonds (distance) P-C4' energy: -48.334 flat angles C4'-P-C4' energy: -53.057 flat angles P-C4'-P energy: -38.597 tors. eta vs tors. theta energy: -61.650 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: 6, replica: 7 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -889.541426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.541426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.941426 (E_RNA) where: Base-Base interactions energy: -532.842 where: short stacking energy: -220.922 Base-Backbone interact. energy: -2.539 local terms energy: -233.560180 where: bonds (distance) C4'-P energy: -41.063 bonds (distance) P-C4' energy: -42.803 flat angles C4'-P-C4' energy: -53.180 flat angles P-C4'-P energy: -36.009 tors. eta vs tors. theta energy: -60.505 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: 7, replica: 5 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -744.889565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.889565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.289565 (E_RNA) where: Base-Base interactions energy: -412.186 where: short stacking energy: -165.011 Base-Backbone interact. energy: -0.447 local terms energy: -211.656513 where: bonds (distance) C4'-P energy: -50.704 bonds (distance) P-C4' energy: -37.346 flat angles C4'-P-C4' energy: -52.611 flat angles P-C4'-P energy: -34.395 tors. eta vs tors. theta energy: -36.600 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: 1 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -738.514153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.514153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.514153 (E_RNA) where: Base-Base interactions energy: -403.889 where: short stacking energy: -157.721 Base-Backbone interact. energy: 2.704 local terms energy: -220.328482 where: bonds (distance) C4'-P energy: -45.005 bonds (distance) P-C4' energy: -58.369 flat angles C4'-P-C4' energy: -41.640 flat angles P-C4'-P energy: -33.405 tors. eta vs tors. theta energy: -41.910 Dist. restrs. and SS energy: -117.000 (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: 265 Temperature: 1.300000 Total energy: -709.061257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.061257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.061257 (E_RNA) where: Base-Base interactions energy: -389.847 where: short stacking energy: -165.510 Base-Backbone interact. energy: -0.642 local terms energy: -201.572229 where: bonds (distance) C4'-P energy: -48.292 bonds (distance) P-C4' energy: -52.254 flat angles C4'-P-C4' energy: -40.758 flat angles P-C4'-P energy: -27.470 tors. eta vs tors. theta energy: -32.798 Dist. restrs. and SS energy: -117.000 (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: 265 Temperature: 1.350000 Total energy: -616.786321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.786321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.786321 (E_RNA) where: Base-Base interactions energy: -345.480 where: short stacking energy: -153.385 Base-Backbone interact. energy: -1.205 local terms energy: -180.101085 where: bonds (distance) C4'-P energy: -40.929 bonds (distance) P-C4' energy: -34.497 flat angles C4'-P-C4' energy: -47.688 flat angles P-C4'-P energy: -30.824 tors. eta vs tors. theta energy: -26.163 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: 1, replica: 2 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -1035.466289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.466289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.066289 (E_RNA) where: Base-Base interactions energy: -632.402 where: short stacking energy: -274.722 Base-Backbone interact. energy: -0.670 local terms energy: -279.995031 where: bonds (distance) C4'-P energy: -49.583 bonds (distance) P-C4' energy: -53.724 flat angles C4'-P-C4' energy: -58.902 flat angles P-C4'-P energy: -42.772 tors. eta vs tors. theta energy: -75.013 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: 2, replica: 3 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -1006.671461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.671461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.071461 (E_RNA) where: Base-Base interactions energy: -603.060 where: short stacking energy: -268.605 Base-Backbone interact. energy: 0.720 local terms energy: -283.730909 where: bonds (distance) C4'-P energy: -49.177 bonds (distance) P-C4' energy: -58.702 flat angles C4'-P-C4' energy: -63.020 flat angles P-C4'-P energy: -39.914 tors. eta vs tors. theta energy: -72.918 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: 3, replica: 9 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -1008.478002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.478002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.878002 (E_RNA) where: Base-Base interactions energy: -621.251 where: short stacking energy: -252.026 Base-Backbone interact. energy: -0.617 local terms energy: -266.009639 where: bonds (distance) C4'-P energy: -41.840 bonds (distance) P-C4' energy: -48.875 flat angles C4'-P-C4' energy: -63.651 flat angles P-C4'-P energy: -38.100 tors. eta vs tors. theta energy: -73.543 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: 4, replica: 8 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -949.529393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.529393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.129393 (E_RNA) where: Base-Base interactions energy: -581.585 where: short stacking energy: -216.325 Base-Backbone interact. energy: -0.345 local terms energy: -245.199185 where: bonds (distance) C4'-P energy: -50.725 bonds (distance) P-C4' energy: -58.268 flat angles C4'-P-C4' energy: -48.172 flat angles P-C4'-P energy: -37.649 tors. eta vs tors. theta energy: -50.385 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: 5, replica: 7 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -919.241648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.241648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.841648 (E_RNA) where: Base-Base interactions energy: -554.730 where: short stacking energy: -244.191 Base-Backbone interact. energy: -0.177 local terms energy: -241.935215 where: bonds (distance) C4'-P energy: -48.405 bonds (distance) P-C4' energy: -58.997 flat angles C4'-P-C4' energy: -44.028 flat angles P-C4'-P energy: -25.697 tors. eta vs tors. theta energy: -64.808 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: 6, replica: 4 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -912.802578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.802578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.402578 (E_RNA) where: Base-Base interactions energy: -523.924 where: short stacking energy: -222.666 Base-Backbone interact. energy: -2.903 local terms energy: -263.575861 where: bonds (distance) C4'-P energy: -57.037 bonds (distance) P-C4' energy: -48.641 flat angles C4'-P-C4' energy: -62.046 flat angles P-C4'-P energy: -35.980 tors. eta vs tors. theta energy: -59.872 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: 7, replica: 1 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -721.098263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.098263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.498263 (E_RNA) where: Base-Base interactions energy: -388.118 where: short stacking energy: -166.917 Base-Backbone interact. energy: 0.401 local terms energy: -212.781706 where: bonds (distance) C4'-P energy: -52.409 bonds (distance) P-C4' energy: -44.514 flat angles C4'-P-C4' energy: -52.236 flat angles P-C4'-P energy: -28.367 tors. eta vs tors. theta energy: -35.256 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: 5 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -761.841205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.841205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.241205 (E_RNA) where: Base-Base interactions energy: -423.634 where: short stacking energy: -176.228 Base-Backbone interact. energy: 0.327 local terms energy: -217.933887 where: bonds (distance) C4'-P energy: -49.082 bonds (distance) P-C4' energy: -45.455 flat angles C4'-P-C4' energy: -46.911 flat angles P-C4'-P energy: -33.686 tors. eta vs tors. theta energy: -42.800 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: 9, replica: 10 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -703.972618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.972618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.372618 (E_RNA) where: Base-Base interactions energy: -409.169 where: short stacking energy: -179.910 Base-Backbone interact. energy: 0.295 local terms energy: -183.498646 where: bonds (distance) C4'-P energy: -41.568 bonds (distance) P-C4' energy: -47.015 flat angles C4'-P-C4' energy: -30.792 flat angles P-C4'-P energy: -22.015 tors. eta vs tors. theta energy: -42.108 Dist. restrs. and SS energy: -111.600 (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: 266 Temperature: 1.350000 Total energy: -621.536533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.536533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.736533 (E_RNA) where: Base-Base interactions energy: -347.891 where: short stacking energy: -148.913 Base-Backbone interact. energy: 2.411 local terms energy: -193.256793 where: bonds (distance) C4'-P energy: -42.677 bonds (distance) P-C4' energy: -46.427 flat angles C4'-P-C4' energy: -44.656 flat angles P-C4'-P energy: -25.849 tors. eta vs tors. theta energy: -33.649 Dist. restrs. and SS energy: -82.800 (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: 267 Temperature: 0.900000 Total energy: -1032.450863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.450863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.050863 (E_RNA) where: Base-Base interactions energy: -637.696 where: short stacking energy: -260.964 Base-Backbone interact. energy: -0.527 local terms energy: -271.827595 where: bonds (distance) C4'-P energy: -43.746 bonds (distance) P-C4' energy: -54.636 flat angles C4'-P-C4' energy: -54.041 flat angles P-C4'-P energy: -41.760 tors. eta vs tors. theta energy: -77.645 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: 2, replica: 3 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -1019.825838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.825838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.425838 (E_RNA) where: Base-Base interactions energy: -620.298 where: short stacking energy: -265.136 Base-Backbone interact. energy: 2.299 local terms energy: -279.426870 where: bonds (distance) C4'-P energy: -54.413 bonds (distance) P-C4' energy: -47.840 flat angles C4'-P-C4' energy: -58.777 flat angles P-C4'-P energy: -39.654 tors. eta vs tors. theta energy: -78.743 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: 3, replica: 9 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -1004.117769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.117769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.517769 (E_RNA) where: Base-Base interactions energy: -605.259 where: short stacking energy: -255.756 Base-Backbone interact. energy: -0.965 local terms energy: -277.293916 where: bonds (distance) C4'-P energy: -46.425 bonds (distance) P-C4' energy: -50.950 flat angles C4'-P-C4' energy: -60.520 flat angles P-C4'-P energy: -39.350 tors. eta vs tors. theta energy: -80.048 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: 4, replica: 8 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -999.849078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.849078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.049078 (E_RNA) where: Base-Base interactions energy: -610.179 where: short stacking energy: -251.706 Base-Backbone interact. energy: -0.189 local terms energy: -270.681579 where: bonds (distance) C4'-P energy: -54.400 bonds (distance) P-C4' energy: -53.277 flat angles C4'-P-C4' energy: -51.084 flat angles P-C4'-P energy: -43.266 tors. eta vs tors. theta energy: -68.654 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: 5, replica: 7 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -894.720278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.720278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.320278 (E_RNA) where: Base-Base interactions energy: -530.010 where: short stacking energy: -230.257 Base-Backbone interact. energy: -0.482 local terms energy: -250.828339 where: bonds (distance) C4'-P energy: -48.535 bonds (distance) P-C4' energy: -60.259 flat angles C4'-P-C4' energy: -48.251 flat angles P-C4'-P energy: -33.460 tors. eta vs tors. theta energy: -60.324 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: 6, replica: 4 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -875.407452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.407452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.407452 (E_RNA) where: Base-Base interactions energy: -510.051 where: short stacking energy: -205.386 Base-Backbone interact. energy: -0.597 local terms energy: -247.759365 where: bonds (distance) C4'-P energy: -45.006 bonds (distance) P-C4' energy: -53.665 flat angles C4'-P-C4' energy: -60.122 flat angles P-C4'-P energy: -32.027 tors. eta vs tors. theta energy: -56.939 Dist. restrs. and SS energy: -117.000 (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: 267 Temperature: 1.200000 Total energy: -746.738618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.738618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.738618 (E_RNA) where: Base-Base interactions energy: -407.802 where: short stacking energy: -175.241 Base-Backbone interact. energy: -0.373 local terms energy: -221.563403 where: bonds (distance) C4'-P energy: -46.521 bonds (distance) P-C4' energy: -40.335 flat angles C4'-P-C4' energy: -55.494 flat angles P-C4'-P energy: -46.469 tors. eta vs tors. theta energy: -32.745 Dist. restrs. and SS energy: -117.000 (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: 267 Temperature: 1.250000 Total energy: -722.373012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.373012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.973012 (E_RNA) where: Base-Base interactions energy: -377.004 where: short stacking energy: -176.326 Base-Backbone interact. energy: -0.265 local terms energy: -231.703877 where: bonds (distance) C4'-P energy: -45.570 bonds (distance) P-C4' energy: -56.932 flat angles C4'-P-C4' energy: -54.109 flat angles P-C4'-P energy: -39.618 tors. eta vs tors. theta energy: -35.475 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: 9, replica: 5 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -687.370354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.370354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.970354 (E_RNA) where: Base-Base interactions energy: -380.647 where: short stacking energy: -150.382 Base-Backbone interact. energy: -1.546 local terms energy: -182.777138 where: bonds (distance) C4'-P energy: -42.979 bonds (distance) P-C4' energy: -39.178 flat angles C4'-P-C4' energy: -46.842 flat angles P-C4'-P energy: -25.233 tors. eta vs tors. theta energy: -28.547 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: 10, replica: 6 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -569.413502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.413502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.413502 (E_RNA) where: Base-Base interactions energy: -295.954 where: short stacking energy: -138.649 Base-Backbone interact. energy: -1.529 local terms energy: -181.930745 where: bonds (distance) C4'-P energy: -43.465 bonds (distance) P-C4' energy: -43.342 flat angles C4'-P-C4' energy: -37.387 flat angles P-C4'-P energy: -20.340 tors. eta vs tors. theta energy: -37.397 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: 1, replica: 2 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -1024.010122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.010122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.610122 (E_RNA) where: Base-Base interactions energy: -603.076 where: short stacking energy: -257.623 Base-Backbone interact. energy: -0.884 local terms energy: -297.650498 where: bonds (distance) C4'-P energy: -58.656 bonds (distance) P-C4' energy: -59.842 flat angles C4'-P-C4' energy: -62.125 flat angles P-C4'-P energy: -36.848 tors. eta vs tors. theta energy: -80.180 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: 2, replica: 3 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -1008.758890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.758890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.158890 (E_RNA) where: Base-Base interactions energy: -615.690 where: short stacking energy: -270.025 Base-Backbone interact. energy: -1.738 local terms energy: -270.730687 where: bonds (distance) C4'-P energy: -55.069 bonds (distance) P-C4' energy: -52.512 flat angles C4'-P-C4' energy: -54.897 flat angles P-C4'-P energy: -37.972 tors. eta vs tors. theta energy: -70.281 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: 3, replica: 8 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -968.295168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.295168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.295168 (E_RNA) where: Base-Base interactions energy: -595.829 where: short stacking energy: -234.456 Base-Backbone interact. energy: -0.877 local terms energy: -254.589561 where: bonds (distance) C4'-P energy: -45.588 bonds (distance) P-C4' energy: -53.283 flat angles C4'-P-C4' energy: -57.793 flat angles P-C4'-P energy: -35.859 tors. eta vs tors. theta energy: -62.065 Dist. restrs. and SS energy: -117.000 (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: 268 Temperature: 1.050000 Total energy: -965.091390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.091390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.691390 (E_RNA) where: Base-Base interactions energy: -570.769 where: short stacking energy: -214.884 Base-Backbone interact. energy: -1.887 local terms energy: -270.036122 where: bonds (distance) C4'-P energy: -54.735 bonds (distance) P-C4' energy: -51.439 flat angles C4'-P-C4' energy: -64.009 flat angles P-C4'-P energy: -35.328 tors. eta vs tors. theta energy: -64.526 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: 5, replica: 7 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -922.826075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.826075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.426075 (E_RNA) where: Base-Base interactions energy: -554.996 where: short stacking energy: -223.797 Base-Backbone interact. energy: 0.739 local terms energy: -246.168501 where: bonds (distance) C4'-P energy: -46.039 bonds (distance) P-C4' energy: -50.053 flat angles C4'-P-C4' energy: -46.809 flat angles P-C4'-P energy: -39.792 tors. eta vs tors. theta energy: -63.475 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: 6, replica: 4 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -870.711576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.711576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.711576 (E_RNA) where: Base-Base interactions energy: -520.292 where: short stacking energy: -208.950 Base-Backbone interact. energy: -0.535 local terms energy: -232.884356 where: bonds (distance) C4'-P energy: -49.375 bonds (distance) P-C4' energy: -51.051 flat angles C4'-P-C4' energy: -49.705 flat angles P-C4'-P energy: -33.430 tors. eta vs tors. theta energy: -49.324 Dist. restrs. and SS energy: -117.000 (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: 268 Temperature: 1.200000 Total energy: -737.394028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.394028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.594028 (E_RNA) where: Base-Base interactions energy: -387.310 where: short stacking energy: -165.414 Base-Backbone interact. energy: 0.479 local terms energy: -231.762161 where: bonds (distance) C4'-P energy: -52.479 bonds (distance) P-C4' energy: -47.489 flat angles C4'-P-C4' energy: -56.982 flat angles P-C4'-P energy: -37.286 tors. eta vs tors. theta energy: -37.526 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: 268 Temperature: 1.250000 Total energy: -734.907918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.907918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.107918 (E_RNA) where: Base-Base interactions energy: -414.009 where: short stacking energy: -172.811 Base-Backbone interact. energy: 2.180 local terms energy: -204.279149 where: bonds (distance) C4'-P energy: -46.393 bonds (distance) P-C4' energy: -45.434 flat angles C4'-P-C4' energy: -45.794 flat angles P-C4'-P energy: -31.131 tors. eta vs tors. theta energy: -35.527 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: 9, replica: 5 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -733.892107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.892107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.492107 (E_RNA) where: Base-Base interactions energy: -392.407 where: short stacking energy: -160.399 Base-Backbone interact. energy: 0.446 local terms energy: -219.531125 where: bonds (distance) C4'-P energy: -50.055 bonds (distance) P-C4' energy: -44.999 flat angles C4'-P-C4' energy: -56.235 flat angles P-C4'-P energy: -29.686 tors. eta vs tors. theta energy: -38.557 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: 10, replica: 6 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -571.730300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.730300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.130300 (E_RNA) where: Base-Base interactions energy: -298.918 where: short stacking energy: -140.108 Base-Backbone interact. energy: -0.560 local terms energy: -178.652320 where: bonds (distance) C4'-P energy: -39.348 bonds (distance) P-C4' energy: -35.390 flat angles C4'-P-C4' energy: -48.365 flat angles P-C4'-P energy: -31.249 tors. eta vs tors. theta energy: -24.300 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: 1, replica: 2 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -1043.196445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.196445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.596445 (E_RNA) where: Base-Base interactions energy: -628.753 where: short stacking energy: -284.562 Base-Backbone interact. energy: 0.361 local terms energy: -294.204188 where: bonds (distance) C4'-P energy: -51.793 bonds (distance) P-C4' energy: -53.832 flat angles C4'-P-C4' energy: -60.586 flat angles P-C4'-P energy: -47.989 tors. eta vs tors. theta energy: -80.003 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: 2, replica: 3 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -1030.419412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.419412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.819412 (E_RNA) where: Base-Base interactions energy: -625.178 where: short stacking energy: -268.494 Base-Backbone interact. energy: 0.324 local terms energy: -284.964951 where: bonds (distance) C4'-P energy: -47.679 bonds (distance) P-C4' energy: -50.852 flat angles C4'-P-C4' energy: -61.360 flat angles P-C4'-P energy: -46.981 tors. eta vs tors. theta energy: -78.093 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: 3, replica: 8 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -983.398537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.398537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.598537 (E_RNA) where: Base-Base interactions energy: -591.788 where: short stacking energy: -240.083 Base-Backbone interact. energy: -0.893 local terms energy: -271.917314 where: bonds (distance) C4'-P energy: -55.275 bonds (distance) P-C4' energy: -56.496 flat angles C4'-P-C4' energy: -54.838 flat angles P-C4'-P energy: -32.123 tors. eta vs tors. theta energy: -73.185 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: 4, replica: 9 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -969.283015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.283015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.483015 (E_RNA) where: Base-Base interactions energy: -582.161 where: short stacking energy: -230.990 Base-Backbone interact. energy: 0.074 local terms energy: -268.395382 where: bonds (distance) C4'-P energy: -56.926 bonds (distance) P-C4' energy: -48.102 flat angles C4'-P-C4' energy: -57.592 flat angles P-C4'-P energy: -37.493 tors. eta vs tors. theta energy: -68.283 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: 5, replica: 7 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -913.915334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.915334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.115334 (E_RNA) where: Base-Base interactions energy: -535.451 where: short stacking energy: -203.594 Base-Backbone interact. energy: 0.193 local terms energy: -259.856498 where: bonds (distance) C4'-P energy: -59.565 bonds (distance) P-C4' energy: -51.837 flat angles C4'-P-C4' energy: -57.153 flat angles P-C4'-P energy: -39.308 tors. eta vs tors. theta energy: -51.993 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: 6, replica: 4 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -875.261658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.261658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.461658 (E_RNA) where: Base-Base interactions energy: -532.712 where: short stacking energy: -219.361 Base-Backbone interact. energy: 2.819 local terms energy: -226.569351 where: bonds (distance) C4'-P energy: -42.328 bonds (distance) P-C4' energy: -50.960 flat angles C4'-P-C4' energy: -49.924 flat angles P-C4'-P energy: -27.653 tors. eta vs tors. theta energy: -55.704 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: 1 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -729.542094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.542094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.542094 (E_RNA) where: Base-Base interactions energy: -412.313 where: short stacking energy: -175.734 Base-Backbone interact. energy: -2.153 local terms energy: -198.075831 where: bonds (distance) C4'-P energy: -44.833 bonds (distance) P-C4' energy: -54.628 flat angles C4'-P-C4' energy: -39.815 flat angles P-C4'-P energy: -28.251 tors. eta vs tors. theta energy: -30.547 Dist. restrs. and SS energy: -117.000 (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: 269 Temperature: 1.250000 Total energy: -702.895079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.895079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.495079 (E_RNA) where: Base-Base interactions energy: -394.658 where: short stacking energy: -160.594 Base-Backbone interact. energy: -0.418 local terms energy: -185.419210 where: bonds (distance) C4'-P energy: -47.722 bonds (distance) P-C4' energy: -38.746 flat angles C4'-P-C4' energy: -44.534 flat angles P-C4'-P energy: -25.940 tors. eta vs tors. theta energy: -28.478 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: 9, replica: 5 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -684.666667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.666667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.866667 (E_RNA) where: Base-Base interactions energy: -370.544 where: short stacking energy: -158.163 Base-Backbone interact. energy: 1.630 local terms energy: -196.952641 where: bonds (distance) C4'-P energy: -45.388 bonds (distance) P-C4' energy: -40.782 flat angles C4'-P-C4' energy: -40.594 flat angles P-C4'-P energy: -31.607 tors. eta vs tors. theta energy: -38.582 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: 10, replica: 6 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -592.502044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.502044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.302044 (E_RNA) where: Base-Base interactions energy: -327.878 where: short stacking energy: -131.278 Base-Backbone interact. energy: 1.443 local terms energy: -159.867130 where: bonds (distance) C4'-P energy: -42.981 bonds (distance) P-C4' energy: -36.171 flat angles C4'-P-C4' energy: -41.090 flat angles P-C4'-P energy: -19.742 tors. eta vs tors. theta energy: -19.882 Dist. restrs. and SS energy: -106.200 (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: 270 Temperature: 0.900000 Total energy: -1043.521213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.521213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.921213 (E_RNA) where: Base-Base interactions energy: -637.325 where: short stacking energy: -263.598 Base-Backbone interact. energy: 0.068 local terms energy: -285.664906 where: bonds (distance) C4'-P energy: -54.351 bonds (distance) P-C4' energy: -55.615 flat angles C4'-P-C4' energy: -52.872 flat angles P-C4'-P energy: -48.886 tors. eta vs tors. theta energy: -73.941 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: 2, replica: 2 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -1023.125399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.125399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.725399 (E_RNA) where: Base-Base interactions energy: -604.369 where: short stacking energy: -267.187 Base-Backbone interact. energy: -2.275 local terms energy: -294.081748 where: bonds (distance) C4'-P energy: -47.381 bonds (distance) P-C4' energy: -62.511 flat angles C4'-P-C4' energy: -61.224 flat angles P-C4'-P energy: -43.594 tors. eta vs tors. theta energy: -79.372 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: 3, replica: 8 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -998.992174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.992174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.592174 (E_RNA) where: Base-Base interactions energy: -608.566 where: short stacking energy: -236.373 Base-Backbone interact. energy: -0.856 local terms energy: -267.170604 where: bonds (distance) C4'-P energy: -52.042 bonds (distance) P-C4' energy: -42.494 flat angles C4'-P-C4' energy: -58.042 flat angles P-C4'-P energy: -44.938 tors. eta vs tors. theta energy: -69.656 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: 4, replica: 9 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -956.366023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.366023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.966023 (E_RNA) where: Base-Base interactions energy: -572.402 where: short stacking energy: -232.545 Base-Backbone interact. energy: -1.914 local terms energy: -259.649985 where: bonds (distance) C4'-P energy: -44.823 bonds (distance) P-C4' energy: -61.265 flat angles C4'-P-C4' energy: -58.453 flat angles P-C4'-P energy: -32.360 tors. eta vs tors. theta energy: -62.749 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: 5, replica: 7 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -906.464081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.464081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.864081 (E_RNA) where: Base-Base interactions energy: -535.331 where: short stacking energy: -236.423 Base-Backbone interact. energy: 0.800 local terms energy: -251.332521 where: bonds (distance) C4'-P energy: -53.260 bonds (distance) P-C4' energy: -47.458 flat angles C4'-P-C4' energy: -52.990 flat angles P-C4'-P energy: -39.504 tors. eta vs tors. theta energy: -58.120 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: 6, replica: 4 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -894.638850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.638850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.238850 (E_RNA) where: Base-Base interactions energy: -527.749 where: short stacking energy: -196.034 Base-Backbone interact. energy: -0.295 local terms energy: -244.194710 where: bonds (distance) C4'-P energy: -48.465 bonds (distance) P-C4' energy: -49.937 flat angles C4'-P-C4' energy: -57.452 flat angles P-C4'-P energy: -34.865 tors. eta vs tors. theta energy: -53.475 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: 7, replica: 1 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -746.895486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.895486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.295486 (E_RNA) where: Base-Base interactions energy: -441.854 where: short stacking energy: -190.329 Base-Backbone interact. energy: 1.699 local terms energy: -186.140285 where: bonds (distance) C4'-P energy: -34.879 bonds (distance) P-C4' energy: -46.056 flat angles C4'-P-C4' energy: -44.655 flat angles P-C4'-P energy: -17.689 tors. eta vs tors. theta energy: -42.861 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: 10 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -755.239000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.239000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.839000 (E_RNA) where: Base-Base interactions energy: -431.555 where: short stacking energy: -170.998 Base-Backbone interact. energy: 1.752 local terms energy: -203.035543 where: bonds (distance) C4'-P energy: -52.565 bonds (distance) P-C4' energy: -41.480 flat angles C4'-P-C4' energy: -41.931 flat angles P-C4'-P energy: -32.485 tors. eta vs tors. theta energy: -34.575 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: 9, replica: 6 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -625.976447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.976447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.776447 (E_RNA) where: Base-Base interactions energy: -332.305 where: short stacking energy: -154.864 Base-Backbone interact. energy: 0.050 local terms energy: -187.522135 where: bonds (distance) C4'-P energy: -41.292 bonds (distance) P-C4' energy: -42.621 flat angles C4'-P-C4' energy: -43.605 flat angles P-C4'-P energy: -30.306 tors. eta vs tors. theta energy: -29.698 Dist. restrs. and SS energy: -106.200 (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: 270 Temperature: 1.350000 Total energy: -679.809633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.809633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.009633 (E_RNA) where: Base-Base interactions energy: -373.727 where: short stacking energy: -165.688 Base-Backbone interact. energy: 1.689 local terms energy: -197.971217 where: bonds (distance) C4'-P energy: -40.615 bonds (distance) P-C4' energy: -44.528 flat angles C4'-P-C4' energy: -49.936 flat angles P-C4'-P energy: -29.167 tors. eta vs tors. theta energy: -33.725 Dist. restrs. and SS energy: -109.800 (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: 271 Temperature: 0.900000 Total energy: -1041.766397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.766397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.366397 (E_RNA) where: Base-Base interactions energy: -621.548 where: short stacking energy: -271.109 Base-Backbone interact. energy: -1.391 local terms energy: -296.427957 where: bonds (distance) C4'-P energy: -56.128 bonds (distance) P-C4' energy: -63.415 flat angles C4'-P-C4' energy: -59.246 flat angles P-C4'-P energy: -41.064 tors. eta vs tors. theta energy: -76.575 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: 2, replica: 2 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -1033.741355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.741355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.141355 (E_RNA) where: Base-Base interactions energy: -613.134 where: short stacking energy: -259.934 Base-Backbone interact. energy: -0.378 local terms energy: -299.629597 where: bonds (distance) C4'-P energy: -53.937 bonds (distance) P-C4' energy: -60.809 flat angles C4'-P-C4' energy: -65.246 flat angles P-C4'-P energy: -43.950 tors. eta vs tors. theta energy: -75.687 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: 3, replica: 8 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -969.691762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.691762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.691762 (E_RNA) where: Base-Base interactions energy: -587.435 where: short stacking energy: -227.563 Base-Backbone interact. energy: -1.105 local terms energy: -264.151636 where: bonds (distance) C4'-P energy: -52.578 bonds (distance) P-C4' energy: -55.794 flat angles C4'-P-C4' energy: -50.437 flat angles P-C4'-P energy: -42.045 tors. eta vs tors. theta energy: -63.298 Dist. restrs. and SS energy: -117.000 (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: 271 Temperature: 1.050000 Total energy: -971.362468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.362468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.762468 (E_RNA) where: Base-Base interactions energy: -583.507 where: short stacking energy: -239.999 Base-Backbone interact. energy: 0.682 local terms energy: -267.938384 where: bonds (distance) C4'-P energy: -50.319 bonds (distance) P-C4' energy: -54.195 flat angles C4'-P-C4' energy: -54.250 flat angles P-C4'-P energy: -35.830 tors. eta vs tors. theta energy: -73.345 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: 5, replica: 7 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -916.018624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.018624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.418624 (E_RNA) where: Base-Base interactions energy: -553.533 where: short stacking energy: -228.052 Base-Backbone interact. energy: 3.160 local terms energy: -245.046251 where: bonds (distance) C4'-P energy: -44.139 bonds (distance) P-C4' energy: -43.622 flat angles C4'-P-C4' energy: -60.577 flat angles P-C4'-P energy: -31.365 tors. eta vs tors. theta energy: -65.343 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: 6, replica: 4 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -877.538822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.538822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.738822 (E_RNA) where: Base-Base interactions energy: -532.708 where: short stacking energy: -217.772 Base-Backbone interact. energy: 0.192 local terms energy: -226.222869 where: bonds (distance) C4'-P energy: -40.822 bonds (distance) P-C4' energy: -49.592 flat angles C4'-P-C4' energy: -53.933 flat angles P-C4'-P energy: -30.847 tors. eta vs tors. theta energy: -51.029 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: 1 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -751.273776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.273776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.673776 (E_RNA) where: Base-Base interactions energy: -429.668 where: short stacking energy: -182.692 Base-Backbone interact. energy: 0.028 local terms energy: -210.033305 where: bonds (distance) C4'-P energy: -37.560 bonds (distance) P-C4' energy: -45.014 flat angles C4'-P-C4' energy: -50.996 flat angles P-C4'-P energy: -38.833 tors. eta vs tors. theta energy: -37.630 Dist. restrs. and SS energy: -111.600 (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: 271 Temperature: 1.250000 Total energy: -751.880194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.880194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.480194 (E_RNA) where: Base-Base interactions energy: -425.641 where: short stacking energy: -179.397 Base-Backbone interact. energy: 2.548 local terms energy: -206.387746 where: bonds (distance) C4'-P energy: -44.727 bonds (distance) P-C4' energy: -54.863 flat angles C4'-P-C4' energy: -42.580 flat angles P-C4'-P energy: -32.015 tors. eta vs tors. theta energy: -32.203 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: 9, replica: 6 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -639.353955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.353955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.153955 (E_RNA) where: Base-Base interactions energy: -342.034 where: short stacking energy: -147.382 Base-Backbone interact. energy: 2.378 local terms energy: -193.498422 where: bonds (distance) C4'-P energy: -46.940 bonds (distance) P-C4' energy: -48.834 flat angles C4'-P-C4' energy: -42.012 flat angles P-C4'-P energy: -26.801 tors. eta vs tors. theta energy: -28.911 Dist. restrs. and SS energy: -106.200 (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: 271 Temperature: 1.350000 Total energy: -687.233174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.233174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.433174 (E_RNA) where: Base-Base interactions energy: -362.902 where: short stacking energy: -161.267 Base-Backbone interact. energy: -0.042 local terms energy: -205.489536 where: bonds (distance) C4'-P energy: -49.005 bonds (distance) P-C4' energy: -47.375 flat angles C4'-P-C4' energy: -49.606 flat angles P-C4'-P energy: -25.224 tors. eta vs tors. theta energy: -34.279 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: 1, replica: 3 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -1038.816751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.816751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.416751 (E_RNA) where: Base-Base interactions energy: -633.588 where: short stacking energy: -280.761 Base-Backbone interact. energy: -0.837 local terms energy: -281.991789 where: bonds (distance) C4'-P energy: -50.076 bonds (distance) P-C4' energy: -52.709 flat angles C4'-P-C4' energy: -55.323 flat angles P-C4'-P energy: -48.849 tors. eta vs tors. theta energy: -75.035 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: 2, replica: 2 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -1009.684525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.684525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.284525 (E_RNA) where: Base-Base interactions energy: -597.497 where: short stacking energy: -248.805 Base-Backbone interact. energy: -1.187 local terms energy: -288.600768 where: bonds (distance) C4'-P energy: -48.383 bonds (distance) P-C4' energy: -59.370 flat angles C4'-P-C4' energy: -61.965 flat angles P-C4'-P energy: -42.775 tors. eta vs tors. theta energy: -76.108 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: 3, replica: 8 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -979.955808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.955808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.555808 (E_RNA) where: Base-Base interactions energy: -582.883 where: short stacking energy: -236.599 Base-Backbone interact. energy: -1.688 local terms energy: -272.984820 where: bonds (distance) C4'-P energy: -56.934 bonds (distance) P-C4' energy: -55.316 flat angles C4'-P-C4' energy: -56.489 flat angles P-C4'-P energy: -36.594 tors. eta vs tors. theta energy: -67.652 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: 4, replica: 9 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -953.980453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.980453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.580453 (E_RNA) where: Base-Base interactions energy: -571.098 where: short stacking energy: -218.891 Base-Backbone interact. energy: 1.911 local terms energy: -262.393942 where: bonds (distance) C4'-P energy: -51.508 bonds (distance) P-C4' energy: -53.994 flat angles C4'-P-C4' energy: -56.347 flat angles P-C4'-P energy: -38.511 tors. eta vs tors. theta energy: -62.035 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: 5, replica: 7 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -901.955938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.955938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.355938 (E_RNA) where: Base-Base interactions energy: -544.470 where: short stacking energy: -230.831 Base-Backbone interact. energy: 1.155 local terms energy: -238.040761 where: bonds (distance) C4'-P energy: -49.829 bonds (distance) P-C4' energy: -41.980 flat angles C4'-P-C4' energy: -50.809 flat angles P-C4'-P energy: -32.012 tors. eta vs tors. theta energy: -63.411 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: 6, replica: 4 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -904.815393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.815393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.015393 (E_RNA) where: Base-Base interactions energy: -543.765 where: short stacking energy: -222.126 Base-Backbone interact. energy: -0.097 local terms energy: -242.153300 where: bonds (distance) C4'-P energy: -40.919 bonds (distance) P-C4' energy: -57.604 flat angles C4'-P-C4' energy: -54.904 flat angles P-C4'-P energy: -28.389 tors. eta vs tors. theta energy: -60.338 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: 10 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -816.669983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.669983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.269983 (E_RNA) where: Base-Base interactions energy: -475.867 where: short stacking energy: -198.210 Base-Backbone interact. energy: -1.358 local terms energy: -217.044499 where: bonds (distance) C4'-P energy: -52.904 bonds (distance) P-C4' energy: -54.065 flat angles C4'-P-C4' energy: -47.478 flat angles P-C4'-P energy: -22.875 tors. eta vs tors. theta energy: -39.723 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: 8, replica: 1 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -731.059695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.059695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.659695 (E_RNA) where: Base-Base interactions energy: -415.572 where: short stacking energy: -183.709 Base-Backbone interact. energy: -1.509 local terms energy: -191.578751 where: bonds (distance) C4'-P energy: -28.470 bonds (distance) P-C4' energy: -45.232 flat angles C4'-P-C4' energy: -48.987 flat angles P-C4'-P energy: -27.930 tors. eta vs tors. theta energy: -40.960 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: 9, replica: 5 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -680.234125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.234125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.834125 (E_RNA) where: Base-Base interactions energy: -362.013 where: short stacking energy: -143.945 Base-Backbone interact. energy: -0.541 local terms energy: -195.280493 where: bonds (distance) C4'-P energy: -44.182 bonds (distance) P-C4' energy: -39.263 flat angles C4'-P-C4' energy: -52.558 flat angles P-C4'-P energy: -25.119 tors. eta vs tors. theta energy: -34.158 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: 10, replica: 6 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -616.624916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.624916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.424916 (E_RNA) where: Base-Base interactions energy: -325.752 where: short stacking energy: -134.698 Base-Backbone interact. energy: 0.275 local terms energy: -184.948475 where: bonds (distance) C4'-P energy: -36.759 bonds (distance) P-C4' energy: -51.323 flat angles C4'-P-C4' energy: -38.162 flat angles P-C4'-P energy: -29.883 tors. eta vs tors. theta energy: -28.821 Dist. restrs. and SS energy: -106.200 (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: 273 Temperature: 0.900000 Total energy: -1038.552360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.552360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.152360 (E_RNA) where: Base-Base interactions energy: -633.415 where: short stacking energy: -259.943 Base-Backbone interact. energy: -2.337 local terms energy: -280.399923 where: bonds (distance) C4'-P energy: -56.593 bonds (distance) P-C4' energy: -53.032 flat angles C4'-P-C4' energy: -65.047 flat angles P-C4'-P energy: -39.137 tors. eta vs tors. theta energy: -66.591 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: 2, replica: 2 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -1023.407709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.407709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.807709 (E_RNA) where: Base-Base interactions energy: -614.332 where: short stacking energy: -255.900 Base-Backbone interact. energy: 1.477 local terms energy: -289.952988 where: bonds (distance) C4'-P energy: -53.725 bonds (distance) P-C4' energy: -52.999 flat angles C4'-P-C4' energy: -65.020 flat angles P-C4'-P energy: -40.913 tors. eta vs tors. theta energy: -77.296 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: 3, replica: 8 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -999.961221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.961221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.361221 (E_RNA) where: Base-Base interactions energy: -624.250 where: short stacking energy: -250.081 Base-Backbone interact. energy: -1.386 local terms energy: -253.724970 where: bonds (distance) C4'-P energy: -51.269 bonds (distance) P-C4' energy: -49.223 flat angles C4'-P-C4' energy: -54.223 flat angles P-C4'-P energy: -33.698 tors. eta vs tors. theta energy: -65.312 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: 4, replica: 9 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -982.787860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.787860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.387860 (E_RNA) where: Base-Base interactions energy: -602.452 where: short stacking energy: -240.769 Base-Backbone interact. energy: -0.666 local terms energy: -257.269547 where: bonds (distance) C4'-P energy: -47.301 bonds (distance) P-C4' energy: -54.980 flat angles C4'-P-C4' energy: -52.727 flat angles P-C4'-P energy: -33.829 tors. eta vs tors. theta energy: -68.433 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: 5, replica: 7 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -901.619136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.619136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.219136 (E_RNA) where: Base-Base interactions energy: -546.411 where: short stacking energy: -202.109 Base-Backbone interact. energy: -0.792 local terms energy: -232.016181 where: bonds (distance) C4'-P energy: -50.217 bonds (distance) P-C4' energy: -44.658 flat angles C4'-P-C4' energy: -51.763 flat angles P-C4'-P energy: -35.834 tors. eta vs tors. theta energy: -49.544 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: 6, replica: 4 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -875.579839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.579839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.979839 (E_RNA) where: Base-Base interactions energy: -531.569 where: short stacking energy: -228.280 Base-Backbone interact. energy: -0.498 local terms energy: -222.911969 where: bonds (distance) C4'-P energy: -51.186 bonds (distance) P-C4' energy: -35.900 flat angles C4'-P-C4' energy: -50.863 flat angles P-C4'-P energy: -29.573 tors. eta vs tors. theta energy: -55.390 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: 7, replica: 10 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -837.328238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.328238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.528238 (E_RNA) where: Base-Base interactions energy: -496.425 where: short stacking energy: -226.906 Base-Backbone interact. energy: 2.956 local terms energy: -225.058981 where: bonds (distance) C4'-P energy: -41.688 bonds (distance) P-C4' energy: -43.524 flat angles C4'-P-C4' energy: -58.205 flat angles P-C4'-P energy: -26.377 tors. eta vs tors. theta energy: -55.265 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: 1 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -770.850766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.850766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.050766 (E_RNA) where: Base-Base interactions energy: -433.779 where: short stacking energy: -188.008 Base-Backbone interact. energy: 0.391 local terms energy: -218.662535 where: bonds (distance) C4'-P energy: -46.634 bonds (distance) P-C4' energy: -54.089 flat angles C4'-P-C4' energy: -51.212 flat angles P-C4'-P energy: -27.609 tors. eta vs tors. theta energy: -39.119 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: 9, replica: 5 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -688.457671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.457671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.857671 (E_RNA) where: Base-Base interactions energy: -370.640 where: short stacking energy: -161.025 Base-Backbone interact. energy: 1.057 local terms energy: -198.274606 where: bonds (distance) C4'-P energy: -40.214 bonds (distance) P-C4' energy: -42.872 flat angles C4'-P-C4' energy: -44.885 flat angles P-C4'-P energy: -33.607 tors. eta vs tors. theta energy: -36.697 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: 10, replica: 6 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -629.809257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.809257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.609257 (E_RNA) where: Base-Base interactions energy: -327.638 where: short stacking energy: -142.946 Base-Backbone interact. energy: -1.044 local terms energy: -194.927911 where: bonds (distance) C4'-P energy: -50.943 bonds (distance) P-C4' energy: -44.988 flat angles C4'-P-C4' energy: -51.448 flat angles P-C4'-P energy: -20.160 tors. eta vs tors. theta energy: -27.390 Dist. restrs. and SS energy: -106.200 (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: 274 Temperature: 0.900000 Total energy: -1038.678015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.678015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.878015 (E_RNA) where: Base-Base interactions energy: -620.982 where: short stacking energy: -259.386 Base-Backbone interact. energy: -1.393 local terms energy: -297.503299 where: bonds (distance) C4'-P energy: -53.257 bonds (distance) P-C4' energy: -64.462 flat angles C4'-P-C4' energy: -60.925 flat angles P-C4'-P energy: -40.943 tors. eta vs tors. theta energy: -77.916 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: 2, replica: 2 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -1029.139834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.139834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.739834 (E_RNA) where: Base-Base interactions energy: -614.297 where: short stacking energy: -258.638 Base-Backbone interact. energy: -3.836 local terms energy: -288.607009 where: bonds (distance) C4'-P energy: -54.261 bonds (distance) P-C4' energy: -52.980 flat angles C4'-P-C4' energy: -58.412 flat angles P-C4'-P energy: -41.956 tors. eta vs tors. theta energy: -80.999 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: 3, replica: 8 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -995.528329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.528329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.928329 (E_RNA) where: Base-Base interactions energy: -613.175 where: short stacking energy: -234.722 Base-Backbone interact. energy: -1.449 local terms energy: -260.304197 where: bonds (distance) C4'-P energy: -58.129 bonds (distance) P-C4' energy: -51.790 flat angles C4'-P-C4' energy: -50.273 flat angles P-C4'-P energy: -40.816 tors. eta vs tors. theta energy: -59.295 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: 4, replica: 9 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -962.653792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.653792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.053792 (E_RNA) where: Base-Base interactions energy: -581.844 where: short stacking energy: -240.170 Base-Backbone interact. energy: -0.559 local terms energy: -259.650170 where: bonds (distance) C4'-P energy: -51.993 bonds (distance) P-C4' energy: -55.180 flat angles C4'-P-C4' energy: -62.148 flat angles P-C4'-P energy: -27.412 tors. eta vs tors. theta energy: -62.917 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: 5, replica: 7 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -915.878346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.878346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.478346 (E_RNA) where: Base-Base interactions energy: -550.791 where: short stacking energy: -240.321 Base-Backbone interact. energy: 0.048 local terms energy: -242.734974 where: bonds (distance) C4'-P energy: -46.472 bonds (distance) P-C4' energy: -52.724 flat angles C4'-P-C4' energy: -54.797 flat angles P-C4'-P energy: -22.870 tors. eta vs tors. theta energy: -65.872 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: 6, replica: 4 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -871.065844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.065844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.665844 (E_RNA) where: Base-Base interactions energy: -514.032 where: short stacking energy: -220.789 Base-Backbone interact. energy: -0.263 local terms energy: -234.370954 where: bonds (distance) C4'-P energy: -44.893 bonds (distance) P-C4' energy: -55.110 flat angles C4'-P-C4' energy: -44.537 flat angles P-C4'-P energy: -33.379 tors. eta vs tors. theta energy: -56.453 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: 7, replica: 10 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -834.747840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.747840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.747840 (E_RNA) where: Base-Base interactions energy: -477.060 where: short stacking energy: -196.156 Base-Backbone interact. energy: 0.236 local terms energy: -240.923258 where: bonds (distance) C4'-P energy: -42.696 bonds (distance) P-C4' energy: -51.410 flat angles C4'-P-C4' energy: -58.739 flat angles P-C4'-P energy: -37.062 tors. eta vs tors. theta energy: -51.016 Dist. restrs. and SS energy: -117.000 (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: 274 Temperature: 1.250000 Total energy: -750.630514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.630514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.030514 (E_RNA) where: Base-Base interactions energy: -415.605 where: short stacking energy: -170.270 Base-Backbone interact. energy: -1.255 local terms energy: -213.170477 where: bonds (distance) C4'-P energy: -45.962 bonds (distance) P-C4' energy: -49.985 flat angles C4'-P-C4' energy: -42.818 flat angles P-C4'-P energy: -28.564 tors. eta vs tors. theta energy: -45.841 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: 9, replica: 6 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -678.145431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.145431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.945431 (E_RNA) where: Base-Base interactions energy: -373.220 where: short stacking energy: -169.232 Base-Backbone interact. energy: -1.120 local terms energy: -197.605316 where: bonds (distance) C4'-P energy: -46.496 bonds (distance) P-C4' energy: -46.769 flat angles C4'-P-C4' energy: -45.418 flat angles P-C4'-P energy: -15.905 tors. eta vs tors. theta energy: -43.017 Dist. restrs. and SS energy: -106.200 (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: 274 Temperature: 1.350000 Total energy: -676.349477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.349477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.949477 (E_RNA) where: Base-Base interactions energy: -347.929 where: short stacking energy: -137.716 Base-Backbone interact. energy: -1.089 local terms energy: -213.931539 where: bonds (distance) C4'-P energy: -48.560 bonds (distance) P-C4' energy: -58.728 flat angles C4'-P-C4' energy: -46.255 flat angles P-C4'-P energy: -33.322 tors. eta vs tors. theta energy: -27.066 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: 1, replica: 3 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -1039.695989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.695989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.295989 (E_RNA) where: Base-Base interactions energy: -648.253 where: short stacking energy: -278.157 Base-Backbone interact. energy: -1.616 local terms energy: -267.426796 where: bonds (distance) C4'-P energy: -49.473 bonds (distance) P-C4' energy: -48.334 flat angles C4'-P-C4' energy: -54.948 flat angles P-C4'-P energy: -38.151 tors. eta vs tors. theta energy: -76.520 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: 2, replica: 8 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -1009.502740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.502740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.902740 (E_RNA) where: Base-Base interactions energy: -620.812 where: short stacking energy: -228.186 Base-Backbone interact. energy: -0.621 local terms energy: -267.470038 where: bonds (distance) C4'-P energy: -53.580 bonds (distance) P-C4' energy: -53.057 flat angles C4'-P-C4' energy: -53.712 flat angles P-C4'-P energy: -40.343 tors. eta vs tors. theta energy: -66.778 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: 3, replica: 2 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -985.869122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.869122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.469122 (E_RNA) where: Base-Base interactions energy: -601.941 where: short stacking energy: -249.766 Base-Backbone interact. energy: -0.406 local terms energy: -261.122126 where: bonds (distance) C4'-P energy: -47.413 bonds (distance) P-C4' energy: -47.012 flat angles C4'-P-C4' energy: -50.108 flat angles P-C4'-P energy: -49.770 tors. eta vs tors. theta energy: -66.819 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: 4, replica: 7 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -946.355329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.355329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.955329 (E_RNA) where: Base-Base interactions energy: -562.031 where: short stacking energy: -238.120 Base-Backbone interact. energy: -1.067 local terms energy: -260.857266 where: bonds (distance) C4'-P energy: -53.300 bonds (distance) P-C4' energy: -58.796 flat angles C4'-P-C4' energy: -48.588 flat angles P-C4'-P energy: -32.676 tors. eta vs tors. theta energy: -67.497 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: 5, replica: 9 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -941.023215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.023215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.423215 (E_RNA) where: Base-Base interactions energy: -562.553 where: short stacking energy: -234.303 Base-Backbone interact. energy: -0.820 local terms energy: -257.050759 where: bonds (distance) C4'-P energy: -38.917 bonds (distance) P-C4' energy: -48.840 flat angles C4'-P-C4' energy: -50.487 flat angles P-C4'-P energy: -38.178 tors. eta vs tors. theta energy: -80.629 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: 6, replica: 4 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -875.365490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.365490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.365490 (E_RNA) where: Base-Base interactions energy: -530.394 where: short stacking energy: -231.447 Base-Backbone interact. energy: -0.645 local terms energy: -227.327123 where: bonds (distance) C4'-P energy: -40.830 bonds (distance) P-C4' energy: -41.698 flat angles C4'-P-C4' energy: -58.751 flat angles P-C4'-P energy: -30.642 tors. eta vs tors. theta energy: -55.407 Dist. restrs. and SS energy: -117.000 (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: 275 Temperature: 1.200000 Total energy: -805.308897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.308897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.508897 (E_RNA) where: Base-Base interactions energy: -465.010 where: short stacking energy: -195.538 Base-Backbone interact. energy: -1.067 local terms energy: -220.431791 where: bonds (distance) C4'-P energy: -44.837 bonds (distance) P-C4' energy: -43.491 flat angles C4'-P-C4' energy: -51.411 flat angles P-C4'-P energy: -27.028 tors. eta vs tors. theta energy: -53.665 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: 1 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -729.323912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.323912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.123912 (E_RNA) where: Base-Base interactions energy: -416.974 where: short stacking energy: -183.531 Base-Backbone interact. energy: -1.192 local terms energy: -195.957887 where: bonds (distance) C4'-P energy: -43.057 bonds (distance) P-C4' energy: -46.111 flat angles C4'-P-C4' energy: -42.962 flat angles P-C4'-P energy: -25.324 tors. eta vs tors. theta energy: -38.504 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: 6 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -646.036354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.036354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.836354 (E_RNA) where: Base-Base interactions energy: -352.286 where: short stacking energy: -134.581 Base-Backbone interact. energy: 1.295 local terms energy: -179.845293 where: bonds (distance) C4'-P energy: -44.405 bonds (distance) P-C4' energy: -37.262 flat angles C4'-P-C4' energy: -43.658 flat angles P-C4'-P energy: -29.450 tors. eta vs tors. theta energy: -25.070 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: 10, replica: 5 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -680.623739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.623739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.023739 (E_RNA) where: Base-Base interactions energy: -385.815 where: short stacking energy: -154.700 Base-Backbone interact. energy: 2.201 local terms energy: -176.409895 where: bonds (distance) C4'-P energy: -41.917 bonds (distance) P-C4' energy: -40.529 flat angles C4'-P-C4' energy: -43.566 flat angles P-C4'-P energy: -29.031 tors. eta vs tors. theta energy: -21.367 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: 1, replica: 3 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -1036.351987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.351987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.751987 (E_RNA) where: Base-Base interactions energy: -622.376 where: short stacking energy: -267.185 Base-Backbone interact. energy: -1.017 local terms energy: -292.358893 where: bonds (distance) C4'-P energy: -61.899 bonds (distance) P-C4' energy: -50.804 flat angles C4'-P-C4' energy: -64.498 flat angles P-C4'-P energy: -35.582 tors. eta vs tors. theta energy: -79.576 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: 2, replica: 8 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -1015.865348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.865348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.265348 (E_RNA) where: Base-Base interactions energy: -618.442 where: short stacking energy: -256.022 Base-Backbone interact. energy: -1.818 local terms energy: -275.005392 where: bonds (distance) C4'-P energy: -45.722 bonds (distance) P-C4' energy: -50.525 flat angles C4'-P-C4' energy: -66.301 flat angles P-C4'-P energy: -44.701 tors. eta vs tors. theta energy: -67.757 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: 3, replica: 2 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -997.798407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.798407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.198407 (E_RNA) where: Base-Base interactions energy: -594.181 where: short stacking energy: -250.591 Base-Backbone interact. energy: -0.735 local terms energy: -282.282284 where: bonds (distance) C4'-P energy: -48.432 bonds (distance) P-C4' energy: -50.940 flat angles C4'-P-C4' energy: -63.839 flat angles P-C4'-P energy: -40.556 tors. eta vs tors. theta energy: -78.515 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: 4, replica: 7 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -936.485418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.485418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.085418 (E_RNA) where: Base-Base interactions energy: -540.338 where: short stacking energy: -222.189 Base-Backbone interact. energy: -0.894 local terms energy: -272.853263 where: bonds (distance) C4'-P energy: -52.566 bonds (distance) P-C4' energy: -59.833 flat angles C4'-P-C4' energy: -58.581 flat angles P-C4'-P energy: -34.369 tors. eta vs tors. theta energy: -67.505 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: 5, replica: 9 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -944.716968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.716968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.916968 (E_RNA) where: Base-Base interactions energy: -551.759 where: short stacking energy: -237.643 Base-Backbone interact. energy: -0.425 local terms energy: -273.733888 where: bonds (distance) C4'-P energy: -48.525 bonds (distance) P-C4' energy: -57.528 flat angles C4'-P-C4' energy: -57.545 flat angles P-C4'-P energy: -32.774 tors. eta vs tors. theta energy: -77.361 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: 6, replica: 4 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -904.521374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.521374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.921374 (E_RNA) where: Base-Base interactions energy: -532.420 where: short stacking energy: -216.450 Base-Backbone interact. energy: -1.536 local terms energy: -249.965077 where: bonds (distance) C4'-P energy: -45.472 bonds (distance) P-C4' energy: -50.589 flat angles C4'-P-C4' energy: -50.567 flat angles P-C4'-P energy: -37.928 tors. eta vs tors. theta energy: -65.410 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: 7, replica: 10 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -837.266279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.266279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.866279 (E_RNA) where: Base-Base interactions energy: -476.922 where: short stacking energy: -207.553 Base-Backbone interact. energy: 1.332 local terms energy: -239.275547 where: bonds (distance) C4'-P energy: -42.023 bonds (distance) P-C4' energy: -47.515 flat angles C4'-P-C4' energy: -44.593 flat angles P-C4'-P energy: -44.216 tors. eta vs tors. theta energy: -60.928 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: 8, replica: 1 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -712.014306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.014306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.614306 (E_RNA) where: Base-Base interactions energy: -382.467 where: short stacking energy: -155.048 Base-Backbone interact. energy: 1.881 local terms energy: -209.028742 where: bonds (distance) C4'-P energy: -43.485 bonds (distance) P-C4' energy: -43.328 flat angles C4'-P-C4' energy: -50.313 flat angles P-C4'-P energy: -35.317 tors. eta vs tors. theta energy: -36.585 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: 9, replica: 5 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -705.548907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.548907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.148907 (E_RNA) where: Base-Base interactions energy: -373.038 where: short stacking energy: -165.250 Base-Backbone interact. energy: 0.591 local terms energy: -219.702054 where: bonds (distance) C4'-P energy: -45.703 bonds (distance) P-C4' energy: -48.828 flat angles C4'-P-C4' energy: -47.113 flat angles P-C4'-P energy: -38.226 tors. eta vs tors. theta energy: -39.832 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: 10, replica: 6 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -640.043975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.043975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.443975 (E_RNA) where: Base-Base interactions energy: -341.973 where: short stacking energy: -136.667 Base-Backbone interact. energy: -1.322 local terms energy: -185.149024 where: bonds (distance) C4'-P energy: -34.866 bonds (distance) P-C4' energy: -39.597 flat angles C4'-P-C4' energy: -53.159 flat angles P-C4'-P energy: -28.781 tors. eta vs tors. theta energy: -28.746 Dist. restrs. and SS energy: -111.600 (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: 277 Temperature: 0.900000 Total energy: -1050.515358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.515358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.915358 (E_RNA) where: Base-Base interactions energy: -643.795 where: short stacking energy: -282.741 Base-Backbone interact. energy: -2.281 local terms energy: -283.839245 where: bonds (distance) C4'-P energy: -59.471 bonds (distance) P-C4' energy: -51.522 flat angles C4'-P-C4' energy: -54.067 flat angles P-C4'-P energy: -44.396 tors. eta vs tors. theta energy: -74.384 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: 2, replica: 2 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -1029.381782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.381782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.981782 (E_RNA) where: Base-Base interactions energy: -630.600 where: short stacking energy: -262.922 Base-Backbone interact. energy: -0.685 local terms energy: -275.696482 where: bonds (distance) C4'-P energy: -51.942 bonds (distance) P-C4' energy: -49.501 flat angles C4'-P-C4' energy: -53.324 flat angles P-C4'-P energy: -41.116 tors. eta vs tors. theta energy: -79.814 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: 3, replica: 8 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -1003.644854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.644854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.244854 (E_RNA) where: Base-Base interactions energy: -607.552 where: short stacking energy: -244.556 Base-Backbone interact. energy: 3.264 local terms energy: -276.956745 where: bonds (distance) C4'-P energy: -54.562 bonds (distance) P-C4' energy: -55.360 flat angles C4'-P-C4' energy: -56.921 flat angles P-C4'-P energy: -40.801 tors. eta vs tors. theta energy: -69.313 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: 4, replica: 9 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -963.265268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.265268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.665268 (E_RNA) where: Base-Base interactions energy: -579.535 where: short stacking energy: -242.763 Base-Backbone interact. energy: 0.614 local terms energy: -263.744137 where: bonds (distance) C4'-P energy: -49.964 bonds (distance) P-C4' energy: -56.171 flat angles C4'-P-C4' energy: -52.328 flat angles P-C4'-P energy: -34.627 tors. eta vs tors. theta energy: -70.655 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: 5, replica: 7 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -924.213696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.213696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.413696 (E_RNA) where: Base-Base interactions energy: -565.765 where: short stacking energy: -212.416 Base-Backbone interact. energy: -2.317 local terms energy: -237.332014 where: bonds (distance) C4'-P energy: -58.114 bonds (distance) P-C4' energy: -41.339 flat angles C4'-P-C4' energy: -47.563 flat angles P-C4'-P energy: -30.142 tors. eta vs tors. theta energy: -60.175 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: 6, replica: 4 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -864.676392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.676392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.076392 (E_RNA) where: Base-Base interactions energy: -498.295 where: short stacking energy: -199.125 Base-Backbone interact. energy: -0.756 local terms energy: -245.025961 where: bonds (distance) C4'-P energy: -52.468 bonds (distance) P-C4' energy: -53.562 flat angles C4'-P-C4' energy: -51.786 flat angles P-C4'-P energy: -31.407 tors. eta vs tors. theta energy: -55.803 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: 7, replica: 10 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -860.252190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.252190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.852190 (E_RNA) where: Base-Base interactions energy: -497.485 where: short stacking energy: -203.662 Base-Backbone interact. energy: 0.837 local terms energy: -241.204068 where: bonds (distance) C4'-P energy: -57.926 bonds (distance) P-C4' energy: -47.923 flat angles C4'-P-C4' energy: -52.798 flat angles P-C4'-P energy: -30.051 tors. eta vs tors. theta energy: -52.506 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: 8, replica: 1 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -739.695171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.695171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.895171 (E_RNA) where: Base-Base interactions energy: -412.981 where: short stacking energy: -168.602 Base-Backbone interact. energy: -0.899 local terms energy: -207.015494 where: bonds (distance) C4'-P energy: -41.229 bonds (distance) P-C4' energy: -49.353 flat angles C4'-P-C4' energy: -51.967 flat angles P-C4'-P energy: -23.792 tors. eta vs tors. theta energy: -40.675 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: 9, replica: 5 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -678.882645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.882645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.882645 (E_RNA) where: Base-Base interactions energy: -362.420 where: short stacking energy: -146.395 Base-Backbone interact. energy: -0.991 local terms energy: -198.471849 where: bonds (distance) C4'-P energy: -36.602 bonds (distance) P-C4' energy: -46.616 flat angles C4'-P-C4' energy: -48.754 flat angles P-C4'-P energy: -33.874 tors. eta vs tors. theta energy: -32.626 Dist. restrs. and SS energy: -117.000 (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: 277 Temperature: 1.350000 Total energy: -665.719661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.719661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.119661 (E_RNA) where: Base-Base interactions energy: -360.524 where: short stacking energy: -138.758 Base-Backbone interact. energy: 0.063 local terms energy: -193.659089 where: bonds (distance) C4'-P energy: -29.783 bonds (distance) P-C4' energy: -53.192 flat angles C4'-P-C4' energy: -49.093 flat angles P-C4'-P energy: -27.429 tors. eta vs tors. theta energy: -34.162 Dist. restrs. and SS energy: -111.600 (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: 278 Temperature: 0.900000 Total energy: -1039.775935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.775935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.175935 (E_RNA) where: Base-Base interactions energy: -631.641 where: short stacking energy: -267.347 Base-Backbone interact. energy: -1.707 local terms energy: -285.828667 where: bonds (distance) C4'-P energy: -55.623 bonds (distance) P-C4' energy: -63.307 flat angles C4'-P-C4' energy: -60.798 flat angles P-C4'-P energy: -27.975 tors. eta vs tors. theta energy: -78.125 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: 2, replica: 3 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -1009.555542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.555542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.155542 (E_RNA) where: Base-Base interactions energy: -610.411 where: short stacking energy: -262.696 Base-Backbone interact. energy: -2.439 local terms energy: -274.305218 where: bonds (distance) C4'-P energy: -52.101 bonds (distance) P-C4' energy: -46.711 flat angles C4'-P-C4' energy: -56.873 flat angles P-C4'-P energy: -41.182 tors. eta vs tors. theta energy: -77.439 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: 3, replica: 8 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -1002.318257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.318257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.918257 (E_RNA) where: Base-Base interactions energy: -600.287 where: short stacking energy: -245.972 Base-Backbone interact. energy: -1.169 local terms energy: -278.462552 where: bonds (distance) C4'-P energy: -53.881 bonds (distance) P-C4' energy: -50.285 flat angles C4'-P-C4' energy: -54.781 flat angles P-C4'-P energy: -43.815 tors. eta vs tors. theta energy: -75.701 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: 4, replica: 9 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -950.097185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.097185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.497185 (E_RNA) where: Base-Base interactions energy: -568.525 where: short stacking energy: -224.032 Base-Backbone interact. energy: -0.830 local terms energy: -260.142743 where: bonds (distance) C4'-P energy: -47.816 bonds (distance) P-C4' energy: -58.217 flat angles C4'-P-C4' energy: -52.614 flat angles P-C4'-P energy: -46.751 tors. eta vs tors. theta energy: -54.746 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: 5, replica: 7 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -884.318832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.318832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.718832 (E_RNA) where: Base-Base interactions energy: -507.546 where: short stacking energy: -200.801 Base-Backbone interact. energy: -1.979 local terms energy: -254.193535 where: bonds (distance) C4'-P energy: -39.513 bonds (distance) P-C4' energy: -58.283 flat angles C4'-P-C4' energy: -62.366 flat angles P-C4'-P energy: -39.245 tors. eta vs tors. theta energy: -54.787 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: 6, replica: 4 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -878.444597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.444597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.844597 (E_RNA) where: Base-Base interactions energy: -526.833 where: short stacking energy: -221.943 Base-Backbone interact. energy: -0.646 local terms energy: -230.365201 where: bonds (distance) C4'-P energy: -35.545 bonds (distance) P-C4' energy: -41.897 flat angles C4'-P-C4' energy: -54.067 flat angles P-C4'-P energy: -42.118 tors. eta vs tors. theta energy: -56.739 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: 7, replica: 10 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -876.463583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.463583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.063583 (E_RNA) where: Base-Base interactions energy: -509.966 where: short stacking energy: -218.735 Base-Backbone interact. energy: -0.383 local terms energy: -243.713756 where: bonds (distance) C4'-P energy: -48.846 bonds (distance) P-C4' energy: -50.368 flat angles C4'-P-C4' energy: -42.539 flat angles P-C4'-P energy: -38.426 tors. eta vs tors. theta energy: -63.534 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: 8, replica: 1 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -730.156890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.156890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.156890 (E_RNA) where: Base-Base interactions energy: -410.785 where: short stacking energy: -166.099 Base-Backbone interact. energy: -1.704 local terms energy: -200.668532 where: bonds (distance) C4'-P energy: -52.143 bonds (distance) P-C4' energy: -46.330 flat angles C4'-P-C4' energy: -41.888 flat angles P-C4'-P energy: -27.571 tors. eta vs tors. theta energy: -32.737 Dist. restrs. and SS energy: -117.000 (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: 278 Temperature: 1.300000 Total energy: -712.627841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.627841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.227841 (E_RNA) where: Base-Base interactions energy: -391.317 where: short stacking energy: -158.453 Base-Backbone interact. energy: -0.982 local terms energy: -197.928976 where: bonds (distance) C4'-P energy: -39.950 bonds (distance) P-C4' energy: -49.223 flat angles C4'-P-C4' energy: -48.409 flat angles P-C4'-P energy: -32.153 tors. eta vs tors. theta energy: -28.194 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: 10, replica: 6 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -678.421529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.421529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.221529 (E_RNA) where: Base-Base interactions energy: -374.548 where: short stacking energy: -166.037 Base-Backbone interact. energy: -1.816 local terms energy: -186.857005 where: bonds (distance) C4'-P energy: -49.237 bonds (distance) P-C4' energy: -30.743 flat angles C4'-P-C4' energy: -43.231 flat angles P-C4'-P energy: -23.837 tors. eta vs tors. theta energy: -39.808 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: 2 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -1053.414716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.414716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.014716 (E_RNA) where: Base-Base interactions energy: -629.861 where: short stacking energy: -272.064 Base-Backbone interact. energy: -1.808 local terms energy: -299.345496 where: bonds (distance) C4'-P energy: -52.295 bonds (distance) P-C4' energy: -58.190 flat angles C4'-P-C4' energy: -61.542 flat angles P-C4'-P energy: -46.013 tors. eta vs tors. theta energy: -81.305 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: 2, replica: 3 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -1016.067637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.067637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.467637 (E_RNA) where: Base-Base interactions energy: -619.606 where: short stacking energy: -247.946 Base-Backbone interact. energy: -1.370 local terms energy: -274.491863 where: bonds (distance) C4'-P energy: -56.733 bonds (distance) P-C4' energy: -51.018 flat angles C4'-P-C4' energy: -54.589 flat angles P-C4'-P energy: -38.101 tors. eta vs tors. theta energy: -74.050 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: 3, replica: 8 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -985.321996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.321996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.721996 (E_RNA) where: Base-Base interactions energy: -582.913 where: short stacking energy: -249.756 Base-Backbone interact. energy: -1.325 local terms energy: -280.484096 where: bonds (distance) C4'-P energy: -53.050 bonds (distance) P-C4' energy: -60.757 flat angles C4'-P-C4' energy: -53.650 flat angles P-C4'-P energy: -40.720 tors. eta vs tors. theta energy: -72.307 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: 4, replica: 9 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -956.655347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.655347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.255347 (E_RNA) where: Base-Base interactions energy: -574.924 where: short stacking energy: -219.378 Base-Backbone interact. energy: -0.186 local terms energy: -259.145300 where: bonds (distance) C4'-P energy: -54.800 bonds (distance) P-C4' energy: -47.980 flat angles C4'-P-C4' energy: -56.062 flat angles P-C4'-P energy: -33.665 tors. eta vs tors. theta energy: -66.638 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: 5, replica: 7 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -899.596402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.596402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.796402 (E_RNA) where: Base-Base interactions energy: -527.634 where: short stacking energy: -224.684 Base-Backbone interact. energy: -0.194 local terms energy: -252.968766 where: bonds (distance) C4'-P energy: -42.619 bonds (distance) P-C4' energy: -50.965 flat angles C4'-P-C4' energy: -54.119 flat angles P-C4'-P energy: -38.758 tors. eta vs tors. theta energy: -66.509 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: 6, replica: 4 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -917.331336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.331336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.931336 (E_RNA) where: Base-Base interactions energy: -545.315 where: short stacking energy: -246.978 Base-Backbone interact. energy: -0.691 local terms energy: -248.925149 where: bonds (distance) C4'-P energy: -51.754 bonds (distance) P-C4' energy: -39.210 flat angles C4'-P-C4' energy: -50.362 flat angles P-C4'-P energy: -39.338 tors. eta vs tors. theta energy: -68.262 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: 7, replica: 10 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -854.243092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.243092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.043092 (E_RNA) where: Base-Base interactions energy: -497.536 where: short stacking energy: -194.587 Base-Backbone interact. energy: -1.498 local terms energy: -240.009401 where: bonds (distance) C4'-P energy: -49.773 bonds (distance) P-C4' energy: -50.553 flat angles C4'-P-C4' energy: -53.213 flat angles P-C4'-P energy: -32.380 tors. eta vs tors. theta energy: -54.090 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: 8, replica: 1 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -703.639934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.639934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.039934 (E_RNA) where: Base-Base interactions energy: -388.080 where: short stacking energy: -171.664 Base-Backbone interact. energy: -0.957 local terms energy: -194.003509 where: bonds (distance) C4'-P energy: -40.392 bonds (distance) P-C4' energy: -44.360 flat angles C4'-P-C4' energy: -48.737 flat angles P-C4'-P energy: -28.530 tors. eta vs tors. theta energy: -31.985 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: 9, replica: 5 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -710.842183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.842183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.042183 (E_RNA) where: Base-Base interactions energy: -389.693 where: short stacking energy: -170.889 Base-Backbone interact. energy: 0.466 local terms energy: -202.815267 where: bonds (distance) C4'-P energy: -46.975 bonds (distance) P-C4' energy: -48.833 flat angles C4'-P-C4' energy: -43.681 flat angles P-C4'-P energy: -32.492 tors. eta vs tors. theta energy: -30.834 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: 10, replica: 6 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -691.039044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.039044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.639044 (E_RNA) where: Base-Base interactions energy: -372.593 where: short stacking energy: -150.776 Base-Backbone interact. energy: -1.397 local terms energy: -194.648929 where: bonds (distance) C4'-P energy: -51.859 bonds (distance) P-C4' energy: -41.993 flat angles C4'-P-C4' energy: -43.702 flat angles P-C4'-P energy: -24.064 tors. eta vs tors. theta energy: -33.032 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: 2 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -1045.752592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.752592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.152592 (E_RNA) where: Base-Base interactions energy: -615.807 where: short stacking energy: -264.425 Base-Backbone interact. energy: 0.375 local terms energy: -309.720947 where: bonds (distance) C4'-P energy: -63.136 bonds (distance) P-C4' energy: -62.277 flat angles C4'-P-C4' energy: -64.802 flat angles P-C4'-P energy: -42.032 tors. eta vs tors. theta energy: -77.474 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: 2, replica: 3 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -1019.051990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.051990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.451990 (E_RNA) where: Base-Base interactions energy: -629.083 where: short stacking energy: -267.910 Base-Backbone interact. energy: -0.723 local terms energy: -268.645608 where: bonds (distance) C4'-P energy: -49.744 bonds (distance) P-C4' energy: -56.288 flat angles C4'-P-C4' energy: -56.621 flat angles P-C4'-P energy: -35.843 tors. eta vs tors. theta energy: -70.150 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: 3, replica: 9 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -997.967566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.967566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.967566 (E_RNA) where: Base-Base interactions energy: -597.780 where: short stacking energy: -244.467 Base-Backbone interact. energy: -1.597 local terms energy: -281.590498 where: bonds (distance) C4'-P energy: -51.747 bonds (distance) P-C4' energy: -61.454 flat angles C4'-P-C4' energy: -57.854 flat angles P-C4'-P energy: -43.330 tors. eta vs tors. theta energy: -67.206 Dist. restrs. and SS energy: -117.000 (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: 8 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -964.774107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.774107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.374107 (E_RNA) where: Base-Base interactions energy: -579.190 where: short stacking energy: -232.059 Base-Backbone interact. energy: -0.933 local terms energy: -262.251172 where: bonds (distance) C4'-P energy: -58.173 bonds (distance) P-C4' energy: -54.702 flat angles C4'-P-C4' energy: -57.631 flat angles P-C4'-P energy: -33.019 tors. eta vs tors. theta energy: -58.725 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: 5, replica: 7 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -890.041145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.041145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.441145 (E_RNA) where: Base-Base interactions energy: -521.324 where: short stacking energy: -230.413 Base-Backbone interact. energy: -1.565 local terms energy: -246.551712 where: bonds (distance) C4'-P energy: -55.858 bonds (distance) P-C4' energy: -50.206 flat angles C4'-P-C4' energy: -47.945 flat angles P-C4'-P energy: -31.044 tors. eta vs tors. theta energy: -61.498 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: 6, replica: 4 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -889.610759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.610759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.610759 (E_RNA) where: Base-Base interactions energy: -515.317 where: short stacking energy: -219.109 Base-Backbone interact. energy: -0.222 local terms energy: -257.072419 where: bonds (distance) C4'-P energy: -53.565 bonds (distance) P-C4' energy: -52.884 flat angles C4'-P-C4' energy: -54.312 flat angles P-C4'-P energy: -36.078 tors. eta vs tors. theta energy: -60.233 Dist. restrs. and SS energy: -117.000 (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: 280 Temperature: 1.200000 Total energy: -849.307599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.307599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.907599 (E_RNA) where: Base-Base interactions energy: -497.442 where: short stacking energy: -224.395 Base-Backbone interact. energy: -1.112 local terms energy: -237.353852 where: bonds (distance) C4'-P energy: -44.618 bonds (distance) P-C4' energy: -49.981 flat angles C4'-P-C4' energy: -43.894 flat angles P-C4'-P energy: -30.160 tors. eta vs tors. theta energy: -68.700 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: 1 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -726.649678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.649678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.049678 (E_RNA) where: Base-Base interactions energy: -393.789 where: short stacking energy: -165.181 Base-Backbone interact. energy: -1.651 local terms energy: -210.609712 where: bonds (distance) C4'-P energy: -43.083 bonds (distance) P-C4' energy: -44.367 flat angles C4'-P-C4' energy: -48.897 flat angles P-C4'-P energy: -35.696 tors. eta vs tors. theta energy: -38.566 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: 9, replica: 6 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -702.984678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.984678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.384678 (E_RNA) where: Base-Base interactions energy: -409.284 where: short stacking energy: -160.111 Base-Backbone interact. energy: -0.574 local terms energy: -172.526826 where: bonds (distance) C4'-P energy: -39.673 bonds (distance) P-C4' energy: -27.254 flat angles C4'-P-C4' energy: -42.303 flat angles P-C4'-P energy: -32.152 tors. eta vs tors. theta energy: -31.146 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: 10, replica: 5 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -700.946999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.946999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.946999 (E_RNA) where: Base-Base interactions energy: -408.687 where: short stacking energy: -164.163 Base-Backbone interact. energy: 3.977 local terms energy: -179.236852 where: bonds (distance) C4'-P energy: -33.690 bonds (distance) P-C4' energy: -34.375 flat angles C4'-P-C4' energy: -46.813 flat angles P-C4'-P energy: -36.499 tors. eta vs tors. theta energy: -27.860 Dist. restrs. and SS energy: -117.000 (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: 281 Temperature: 0.900000 Total energy: -1034.190318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.190318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.790318 (E_RNA) where: Base-Base interactions energy: -624.387 where: short stacking energy: -264.930 Base-Backbone interact. energy: -0.087 local terms energy: -287.316173 where: bonds (distance) C4'-P energy: -50.163 bonds (distance) P-C4' energy: -54.104 flat angles C4'-P-C4' energy: -60.529 flat angles P-C4'-P energy: -47.522 tors. eta vs tors. theta energy: -74.999 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: 2, replica: 3 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -1035.174519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.174519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.574519 (E_RNA) where: Base-Base interactions energy: -627.938 where: short stacking energy: -262.520 Base-Backbone interact. energy: -1.632 local terms energy: -285.005161 where: bonds (distance) C4'-P energy: -57.620 bonds (distance) P-C4' energy: -54.261 flat angles C4'-P-C4' energy: -61.942 flat angles P-C4'-P energy: -38.339 tors. eta vs tors. theta energy: -72.843 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: 3, replica: 9 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -985.248927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.248927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.848927 (E_RNA) where: Base-Base interactions energy: -585.978 where: short stacking energy: -253.631 Base-Backbone interact. energy: -0.879 local terms energy: -275.991958 where: bonds (distance) C4'-P energy: -52.358 bonds (distance) P-C4' energy: -57.778 flat angles C4'-P-C4' energy: -58.440 flat angles P-C4'-P energy: -34.836 tors. eta vs tors. theta energy: -72.580 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: 4, replica: 7 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -908.526790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.526790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.726790 (E_RNA) where: Base-Base interactions energy: -531.216 where: short stacking energy: -214.871 Base-Backbone interact. energy: 0.609 local terms energy: -259.119899 where: bonds (distance) C4'-P energy: -55.993 bonds (distance) P-C4' energy: -49.476 flat angles C4'-P-C4' energy: -53.567 flat angles P-C4'-P energy: -40.261 tors. eta vs tors. theta energy: -59.823 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: 5, replica: 8 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -958.407340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.407340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.807340 (E_RNA) where: Base-Base interactions energy: -591.597 where: short stacking energy: -230.910 Base-Backbone interact. energy: -0.381 local terms energy: -245.829152 where: bonds (distance) C4'-P energy: -45.188 bonds (distance) P-C4' energy: -51.787 flat angles C4'-P-C4' energy: -52.622 flat angles P-C4'-P energy: -33.963 tors. eta vs tors. theta energy: -62.269 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: 6, replica: 4 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -919.256895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.256895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.656895 (E_RNA) where: Base-Base interactions energy: -532.112 where: short stacking energy: -245.660 Base-Backbone interact. energy: -0.623 local terms energy: -265.922280 where: bonds (distance) C4'-P energy: -42.951 bonds (distance) P-C4' energy: -55.381 flat angles C4'-P-C4' energy: -54.573 flat angles P-C4'-P energy: -43.582 tors. eta vs tors. theta energy: -69.436 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: 7, replica: 10 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -873.094750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.094750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.894750 (E_RNA) where: Base-Base interactions energy: -516.221 where: short stacking energy: -226.413 Base-Backbone interact. energy: -0.682 local terms energy: -240.991442 where: bonds (distance) C4'-P energy: -47.447 bonds (distance) P-C4' energy: -46.462 flat angles C4'-P-C4' energy: -57.309 flat angles P-C4'-P energy: -27.653 tors. eta vs tors. theta energy: -62.120 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: 8, replica: 1 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -722.747512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.747512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.147512 (E_RNA) where: Base-Base interactions energy: -403.615 where: short stacking energy: -157.006 Base-Backbone interact. energy: -0.304 local terms energy: -198.229274 where: bonds (distance) C4'-P energy: -47.786 bonds (distance) P-C4' energy: -38.978 flat angles C4'-P-C4' energy: -43.294 flat angles P-C4'-P energy: -32.372 tors. eta vs tors. theta energy: -35.800 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: 9, replica: 6 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -683.770666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.770666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.370666 (E_RNA) where: Base-Base interactions energy: -374.170 where: short stacking energy: -162.700 Base-Backbone interact. energy: 2.466 local terms energy: -189.666201 where: bonds (distance) C4'-P energy: -36.606 bonds (distance) P-C4' energy: -50.336 flat angles C4'-P-C4' energy: -36.212 flat angles P-C4'-P energy: -25.696 tors. eta vs tors. theta energy: -40.816 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: 10, replica: 5 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -671.161639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.161639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.561639 (E_RNA) where: Base-Base interactions energy: -351.259 where: short stacking energy: -136.783 Base-Backbone interact. energy: -0.099 local terms energy: -199.204035 where: bonds (distance) C4'-P energy: -45.332 bonds (distance) P-C4' energy: -47.090 flat angles C4'-P-C4' energy: -47.842 flat angles P-C4'-P energy: -35.774 tors. eta vs tors. theta energy: -23.165 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: 1, replica: 3 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -1031.697232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.697232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.297232 (E_RNA) where: Base-Base interactions energy: -636.281 where: short stacking energy: -256.830 Base-Backbone interact. energy: -0.806 local terms energy: -272.210010 where: bonds (distance) C4'-P energy: -50.252 bonds (distance) P-C4' energy: -52.447 flat angles C4'-P-C4' energy: -56.847 flat angles P-C4'-P energy: -41.768 tors. eta vs tors. theta energy: -70.896 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: 2, replica: 2 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -1007.266900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.266900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.866900 (E_RNA) where: Base-Base interactions energy: -608.257 where: short stacking energy: -259.329 Base-Backbone interact. energy: -2.437 local terms energy: -274.172679 where: bonds (distance) C4'-P energy: -53.983 bonds (distance) P-C4' energy: -53.209 flat angles C4'-P-C4' energy: -55.314 flat angles P-C4'-P energy: -41.876 tors. eta vs tors. theta energy: -69.791 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: 3, replica: 9 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -998.178257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.178257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.578257 (E_RNA) where: Base-Base interactions energy: -608.747 where: short stacking energy: -239.430 Base-Backbone interact. energy: -0.868 local terms energy: -267.962811 where: bonds (distance) C4'-P energy: -44.410 bonds (distance) P-C4' energy: -55.513 flat angles C4'-P-C4' energy: -62.164 flat angles P-C4'-P energy: -37.690 tors. eta vs tors. theta energy: -68.184 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: 4, replica: 7 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -914.972621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.972621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.372621 (E_RNA) where: Base-Base interactions energy: -542.112 where: short stacking energy: -230.546 Base-Backbone interact. energy: -1.632 local terms energy: -250.628627 where: bonds (distance) C4'-P energy: -38.192 bonds (distance) P-C4' energy: -57.463 flat angles C4'-P-C4' energy: -53.227 flat angles P-C4'-P energy: -32.240 tors. eta vs tors. theta energy: -69.506 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: 5, replica: 8 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -927.592049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.592049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.992049 (E_RNA) where: Base-Base interactions energy: -555.277 where: short stacking energy: -225.206 Base-Backbone interact. energy: -0.854 local terms energy: -250.861498 where: bonds (distance) C4'-P energy: -52.181 bonds (distance) P-C4' energy: -46.740 flat angles C4'-P-C4' energy: -57.887 flat angles P-C4'-P energy: -28.925 tors. eta vs tors. theta energy: -65.129 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: 6, replica: 4 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -874.660858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.660858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.060858 (E_RNA) where: Base-Base interactions energy: -497.602 where: short stacking energy: -214.480 Base-Backbone interact. energy: 1.058 local terms energy: -257.517147 where: bonds (distance) C4'-P energy: -42.512 bonds (distance) P-C4' energy: -53.529 flat angles C4'-P-C4' energy: -59.108 flat angles P-C4'-P energy: -48.206 tors. eta vs tors. theta energy: -54.163 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: 7, replica: 10 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -863.414344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.414344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.814344 (E_RNA) where: Base-Base interactions energy: -497.394 where: short stacking energy: -203.198 Base-Backbone interact. energy: -1.417 local terms energy: -244.003604 where: bonds (distance) C4'-P energy: -44.830 bonds (distance) P-C4' energy: -45.955 flat angles C4'-P-C4' energy: -49.588 flat angles P-C4'-P energy: -43.122 tors. eta vs tors. theta energy: -60.509 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: 1 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -702.882062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.882062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.882062 (E_RNA) where: Base-Base interactions energy: -394.637 where: short stacking energy: -149.197 Base-Backbone interact. energy: -2.357 local terms energy: -188.887851 where: bonds (distance) C4'-P energy: -37.176 bonds (distance) P-C4' energy: -52.619 flat angles C4'-P-C4' energy: -42.822 flat angles P-C4'-P energy: -26.121 tors. eta vs tors. theta energy: -30.150 Dist. restrs. and SS energy: -117.000 (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: 282 Temperature: 1.300000 Total energy: -733.598028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.598028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.198028 (E_RNA) where: Base-Base interactions energy: -410.997 where: short stacking energy: -159.665 Base-Backbone interact. energy: -1.388 local terms energy: -198.813768 where: bonds (distance) C4'-P energy: -48.249 bonds (distance) P-C4' energy: -50.581 flat angles C4'-P-C4' energy: -49.600 flat angles P-C4'-P energy: -18.185 tors. eta vs tors. theta energy: -32.200 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: 10, replica: 6 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -671.560503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.560503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.760503 (E_RNA) where: Base-Base interactions energy: -353.252 where: short stacking energy: -138.018 Base-Backbone interact. energy: 5.312 local terms energy: -204.820832 where: bonds (distance) C4'-P energy: -47.114 bonds (distance) P-C4' energy: -56.547 flat angles C4'-P-C4' energy: -50.350 flat angles P-C4'-P energy: -18.952 tors. eta vs tors. theta energy: -31.859 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: 1, replica: 3 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -1030.291776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.291776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.891776 (E_RNA) where: Base-Base interactions energy: -622.133 where: short stacking energy: -240.979 Base-Backbone interact. energy: 1.742 local terms energy: -287.500844 where: bonds (distance) C4'-P energy: -56.206 bonds (distance) P-C4' energy: -56.890 flat angles C4'-P-C4' energy: -58.063 flat angles P-C4'-P energy: -48.552 tors. eta vs tors. theta energy: -67.790 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: 2, replica: 2 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -1009.487620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.487620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.087620 (E_RNA) where: Base-Base interactions energy: -617.198 where: short stacking energy: -246.706 Base-Backbone interact. energy: 3.534 local terms energy: -273.424058 where: bonds (distance) C4'-P energy: -57.517 bonds (distance) P-C4' energy: -51.593 flat angles C4'-P-C4' energy: -51.775 flat angles P-C4'-P energy: -38.894 tors. eta vs tors. theta energy: -73.646 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: 3, replica: 9 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -973.576746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.576746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.176746 (E_RNA) where: Base-Base interactions energy: -585.199 where: short stacking energy: -235.591 Base-Backbone interact. energy: 3.389 local terms energy: -269.366268 where: bonds (distance) C4'-P energy: -44.163 bonds (distance) P-C4' energy: -54.660 flat angles C4'-P-C4' energy: -59.958 flat angles P-C4'-P energy: -39.073 tors. eta vs tors. theta energy: -71.511 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: 4, replica: 7 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -918.617657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.617657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.217657 (E_RNA) where: Base-Base interactions energy: -532.724 where: short stacking energy: -226.722 Base-Backbone interact. energy: -2.489 local terms energy: -261.005184 where: bonds (distance) C4'-P energy: -41.129 bonds (distance) P-C4' energy: -53.999 flat angles C4'-P-C4' energy: -56.404 flat angles P-C4'-P energy: -45.148 tors. eta vs tors. theta energy: -64.324 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: 5, replica: 8 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -928.606132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.606132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.206132 (E_RNA) where: Base-Base interactions energy: -547.517 where: short stacking energy: -225.107 Base-Backbone interact. energy: 0.028 local terms energy: -258.717433 where: bonds (distance) C4'-P energy: -51.202 bonds (distance) P-C4' energy: -48.070 flat angles C4'-P-C4' energy: -59.304 flat angles P-C4'-P energy: -42.519 tors. eta vs tors. theta energy: -57.623 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: 6, replica: 10 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -898.130879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.130879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.730879 (E_RNA) where: Base-Base interactions energy: -533.055 where: short stacking energy: -226.278 Base-Backbone interact. energy: 0.484 local terms energy: -243.160518 where: bonds (distance) C4'-P energy: -42.371 bonds (distance) P-C4' energy: -51.713 flat angles C4'-P-C4' energy: -49.635 flat angles P-C4'-P energy: -35.010 tors. eta vs tors. theta energy: -64.432 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: 7, replica: 4 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -833.578880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.578880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.778880 (E_RNA) where: Base-Base interactions energy: -481.503 where: short stacking energy: -199.680 Base-Backbone interact. energy: 1.638 local terms energy: -234.914103 where: bonds (distance) C4'-P energy: -43.971 bonds (distance) P-C4' energy: -55.239 flat angles C4'-P-C4' energy: -49.699 flat angles P-C4'-P energy: -30.322 tors. eta vs tors. theta energy: -55.682 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: 5 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -729.379194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.379194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.779194 (E_RNA) where: Base-Base interactions energy: -418.664 where: short stacking energy: -175.689 Base-Backbone interact. energy: -1.306 local terms energy: -188.809726 where: bonds (distance) C4'-P energy: -39.979 bonds (distance) P-C4' energy: -42.868 flat angles C4'-P-C4' energy: -41.665 flat angles P-C4'-P energy: -29.856 tors. eta vs tors. theta energy: -34.442 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: 9, replica: 1 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -674.254307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.254307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.654307 (E_RNA) where: Base-Base interactions energy: -368.353 where: short stacking energy: -134.663 Base-Backbone interact. energy: 1.824 local terms energy: -187.124853 where: bonds (distance) C4'-P energy: -54.538 bonds (distance) P-C4' energy: -46.636 flat angles C4'-P-C4' energy: -40.516 flat angles P-C4'-P energy: -28.313 tors. eta vs tors. theta energy: -17.121 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: 10, replica: 6 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -654.911953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.911953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.511953 (E_RNA) where: Base-Base interactions energy: -358.304 where: short stacking energy: -149.549 Base-Backbone interact. energy: -1.424 local terms energy: -181.783753 where: bonds (distance) C4'-P energy: -44.087 bonds (distance) P-C4' energy: -43.091 flat angles C4'-P-C4' energy: -45.161 flat angles P-C4'-P energy: -25.110 tors. eta vs tors. theta energy: -24.334 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: 1, replica: 3 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -1047.388247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.388247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.988247 (E_RNA) where: Base-Base interactions energy: -628.222 where: short stacking energy: -250.901 Base-Backbone interact. energy: -2.394 local terms energy: -294.372428 where: bonds (distance) C4'-P energy: -54.448 bonds (distance) P-C4' energy: -62.431 flat angles C4'-P-C4' energy: -61.336 flat angles P-C4'-P energy: -42.123 tors. eta vs tors. theta energy: -74.035 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: 2, replica: 2 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -1007.377307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.377307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.977307 (E_RNA) where: Base-Base interactions energy: -602.412 where: short stacking energy: -262.869 Base-Backbone interact. energy: 1.473 local terms energy: -284.038413 where: bonds (distance) C4'-P energy: -59.882 bonds (distance) P-C4' energy: -45.482 flat angles C4'-P-C4' energy: -66.067 flat angles P-C4'-P energy: -43.264 tors. eta vs tors. theta energy: -69.344 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: 3, replica: 7 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -948.914969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.914969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.314969 (E_RNA) where: Base-Base interactions energy: -573.817 where: short stacking energy: -255.904 Base-Backbone interact. energy: -0.936 local terms energy: -253.562192 where: bonds (distance) C4'-P energy: -52.990 bonds (distance) P-C4' energy: -39.430 flat angles C4'-P-C4' energy: -56.789 flat angles P-C4'-P energy: -35.187 tors. eta vs tors. theta energy: -69.166 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: 4, replica: 9 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -968.139484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.139484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.539484 (E_RNA) where: Base-Base interactions energy: -589.984 where: short stacking energy: -237.158 Base-Backbone interact. energy: -0.550 local terms energy: -257.005202 where: bonds (distance) C4'-P energy: -59.342 bonds (distance) P-C4' energy: -56.382 flat angles C4'-P-C4' energy: -46.636 flat angles P-C4'-P energy: -26.920 tors. eta vs tors. theta energy: -67.725 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: 5, replica: 10 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -924.898074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.898074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.498074 (E_RNA) where: Base-Base interactions energy: -540.587 where: short stacking energy: -214.655 Base-Backbone interact. energy: 0.577 local terms energy: -262.487470 where: bonds (distance) C4'-P energy: -49.791 bonds (distance) P-C4' energy: -60.804 flat angles C4'-P-C4' energy: -55.993 flat angles P-C4'-P energy: -42.604 tors. eta vs tors. theta energy: -53.295 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: 6, replica: 8 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -900.666073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.666073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.066073 (E_RNA) where: Base-Base interactions energy: -543.229 where: short stacking energy: -210.966 Base-Backbone interact. energy: -0.704 local terms energy: -236.133304 where: bonds (distance) C4'-P energy: -50.648 bonds (distance) P-C4' energy: -49.914 flat angles C4'-P-C4' energy: -47.426 flat angles P-C4'-P energy: -28.560 tors. eta vs tors. theta energy: -59.585 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: 7, replica: 4 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -833.523536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.523536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.723536 (E_RNA) where: Base-Base interactions energy: -496.737 where: short stacking energy: -201.214 Base-Backbone interact. energy: 1.024 local terms energy: -219.011344 where: bonds (distance) C4'-P energy: -48.246 bonds (distance) P-C4' energy: -41.909 flat angles C4'-P-C4' energy: -47.734 flat angles P-C4'-P energy: -33.754 tors. eta vs tors. theta energy: -47.368 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: 5 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -755.416637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.416637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.616637 (E_RNA) where: Base-Base interactions energy: -418.195 where: short stacking energy: -199.410 Base-Backbone interact. energy: 0.436 local terms energy: -218.857554 where: bonds (distance) C4'-P energy: -52.657 bonds (distance) P-C4' energy: -39.430 flat angles C4'-P-C4' energy: -51.820 flat angles P-C4'-P energy: -25.982 tors. eta vs tors. theta energy: -48.968 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: 9, replica: 1 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -718.314202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.314202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.114202 (E_RNA) where: Base-Base interactions energy: -416.312 where: short stacking energy: -170.033 Base-Backbone interact. energy: -1.800 local terms energy: -185.002371 where: bonds (distance) C4'-P energy: -45.843 bonds (distance) P-C4' energy: -35.900 flat angles C4'-P-C4' energy: -42.281 flat angles P-C4'-P energy: -33.161 tors. eta vs tors. theta energy: -27.817 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: 10, replica: 6 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -651.677831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.677831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.277831 (E_RNA) where: Base-Base interactions energy: -342.629 where: short stacking energy: -137.691 Base-Backbone interact. energy: 1.222 local terms energy: -187.870953 where: bonds (distance) C4'-P energy: -48.665 bonds (distance) P-C4' energy: -48.036 flat angles C4'-P-C4' energy: -39.976 flat angles P-C4'-P energy: -19.676 tors. eta vs tors. theta energy: -31.518 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: 3 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -1013.015803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.015803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.615803 (E_RNA) where: Base-Base interactions energy: -629.340 where: short stacking energy: -259.134 Base-Backbone interact. energy: -0.157 local terms energy: -261.119712 where: bonds (distance) C4'-P energy: -51.280 bonds (distance) P-C4' energy: -50.150 flat angles C4'-P-C4' energy: -50.852 flat angles P-C4'-P energy: -41.699 tors. eta vs tors. theta energy: -67.139 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: 2, replica: 2 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -1014.295175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.295175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.895175 (E_RNA) where: Base-Base interactions energy: -600.642 where: short stacking energy: -255.984 Base-Backbone interact. energy: -0.552 local terms energy: -290.701367 where: bonds (distance) C4'-P energy: -53.500 bonds (distance) P-C4' energy: -58.598 flat angles C4'-P-C4' energy: -53.637 flat angles P-C4'-P energy: -48.854 tors. eta vs tors. theta energy: -76.112 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: 3, replica: 7 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -970.462868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.462868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.062868 (E_RNA) where: Base-Base interactions energy: -574.916 where: short stacking energy: -244.978 Base-Backbone interact. energy: 1.306 local terms energy: -274.452329 where: bonds (distance) C4'-P energy: -47.185 bonds (distance) P-C4' energy: -67.381 flat angles C4'-P-C4' energy: -58.293 flat angles P-C4'-P energy: -36.283 tors. eta vs tors. theta energy: -65.311 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: 4, replica: 9 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -964.866762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.866762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.066762 (E_RNA) where: Base-Base interactions energy: -572.884 where: short stacking energy: -223.170 Base-Backbone interact. energy: 0.131 local terms energy: -273.312941 where: bonds (distance) C4'-P energy: -57.584 bonds (distance) P-C4' energy: -59.413 flat angles C4'-P-C4' energy: -57.090 flat angles P-C4'-P energy: -31.325 tors. eta vs tors. theta energy: -67.902 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: 5, replica: 10 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -940.473740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.473740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.073740 (E_RNA) where: Base-Base interactions energy: -576.622 where: short stacking energy: -233.638 Base-Backbone interact. energy: -1.311 local terms energy: -240.140579 where: bonds (distance) C4'-P energy: -42.616 bonds (distance) P-C4' energy: -42.230 flat angles C4'-P-C4' energy: -50.925 flat angles P-C4'-P energy: -34.658 tors. eta vs tors. theta energy: -69.712 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: 6, replica: 8 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -907.775554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.775554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.175554 (E_RNA) where: Base-Base interactions energy: -552.307 where: short stacking energy: -210.699 Base-Backbone interact. energy: -1.308 local terms energy: -233.560628 where: bonds (distance) C4'-P energy: -43.505 bonds (distance) P-C4' energy: -43.613 flat angles C4'-P-C4' energy: -50.795 flat angles P-C4'-P energy: -43.450 tors. eta vs tors. theta energy: -52.197 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: 7, replica: 4 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -820.257999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.257999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.857999 (E_RNA) where: Base-Base interactions energy: -469.109 where: short stacking energy: -202.225 Base-Backbone interact. energy: -0.576 local terms energy: -228.172742 where: bonds (distance) C4'-P energy: -41.549 bonds (distance) P-C4' energy: -43.331 flat angles C4'-P-C4' energy: -53.397 flat angles P-C4'-P energy: -40.199 tors. eta vs tors. theta energy: -49.698 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: 8, replica: 1 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -734.629721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.629721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.029721 (E_RNA) where: Base-Base interactions energy: -439.568 where: short stacking energy: -173.690 Base-Backbone interact. energy: 0.611 local terms energy: -175.072764 where: bonds (distance) C4'-P energy: -45.097 bonds (distance) P-C4' energy: -40.919 flat angles C4'-P-C4' energy: -37.909 flat angles P-C4'-P energy: -18.242 tors. eta vs tors. theta energy: -32.906 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: 9, replica: 5 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -692.930098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.930098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.130098 (E_RNA) where: Base-Base interactions energy: -361.965 where: short stacking energy: -152.398 Base-Backbone interact. energy: -1.721 local terms energy: -210.443772 where: bonds (distance) C4'-P energy: -45.473 bonds (distance) P-C4' energy: -64.558 flat angles C4'-P-C4' energy: -45.625 flat angles P-C4'-P energy: -28.234 tors. eta vs tors. theta energy: -26.554 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: 10, replica: 6 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -614.638814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.638814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.038814 (E_RNA) where: Base-Base interactions energy: -350.072 where: short stacking energy: -132.283 Base-Backbone interact. energy: 1.007 local terms energy: -153.973707 where: bonds (distance) C4'-P energy: -42.680 bonds (distance) P-C4' energy: -20.844 flat angles C4'-P-C4' energy: -43.279 flat angles P-C4'-P energy: -22.489 tors. eta vs tors. theta energy: -24.682 Dist. restrs. and SS energy: -111.600 (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: 286 Temperature: 0.900000 Total energy: -1034.670378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.670378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.270378 (E_RNA) where: Base-Base interactions energy: -623.789 where: short stacking energy: -252.901 Base-Backbone interact. energy: 1.531 local terms energy: -290.012572 where: bonds (distance) C4'-P energy: -62.107 bonds (distance) P-C4' energy: -48.607 flat angles C4'-P-C4' energy: -62.511 flat angles P-C4'-P energy: -40.331 tors. eta vs tors. theta energy: -76.456 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: 2, replica: 2 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -1010.350943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.350943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.950943 (E_RNA) where: Base-Base interactions energy: -614.995 where: short stacking energy: -261.352 Base-Backbone interact. energy: 0.240 local terms energy: -273.196149 where: bonds (distance) C4'-P energy: -49.610 bonds (distance) P-C4' energy: -42.389 flat angles C4'-P-C4' energy: -61.511 flat angles P-C4'-P energy: -44.617 tors. eta vs tors. theta energy: -75.069 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: 3, replica: 9 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -969.918363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.918363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.518363 (E_RNA) where: Base-Base interactions energy: -596.555 where: short stacking energy: -232.675 Base-Backbone interact. energy: -1.511 local terms energy: -249.452905 where: bonds (distance) C4'-P energy: -35.302 bonds (distance) P-C4' energy: -54.816 flat angles C4'-P-C4' energy: -55.749 flat angles P-C4'-P energy: -38.631 tors. eta vs tors. theta energy: -64.955 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: 4, replica: 7 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -963.297152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.297152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.697152 (E_RNA) where: Base-Base interactions energy: -570.030 where: short stacking energy: -245.313 Base-Backbone interact. energy: -4.286 local terms energy: -268.381762 where: bonds (distance) C4'-P energy: -51.739 bonds (distance) P-C4' energy: -50.760 flat angles C4'-P-C4' energy: -52.100 flat angles P-C4'-P energy: -44.456 tors. eta vs tors. theta energy: -69.327 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: 5, replica: 10 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -974.005734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.005734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.205734 (E_RNA) where: Base-Base interactions energy: -586.985 where: short stacking energy: -241.342 Base-Backbone interact. energy: -1.029 local terms energy: -267.192252 where: bonds (distance) C4'-P energy: -46.324 bonds (distance) P-C4' energy: -57.351 flat angles C4'-P-C4' energy: -58.252 flat angles P-C4'-P energy: -43.731 tors. eta vs tors. theta energy: -61.533 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: 6, replica: 8 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -887.963121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.963121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.763121 (E_RNA) where: Base-Base interactions energy: -523.337 where: short stacking energy: -204.479 Base-Backbone interact. energy: -1.045 local terms energy: -248.381044 where: bonds (distance) C4'-P energy: -55.365 bonds (distance) P-C4' energy: -53.586 flat angles C4'-P-C4' energy: -48.000 flat angles P-C4'-P energy: -31.239 tors. eta vs tors. theta energy: -60.192 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: 4 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -812.811524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.811524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.411524 (E_RNA) where: Base-Base interactions energy: -462.221 where: short stacking energy: -187.884 Base-Backbone interact. energy: 0.022 local terms energy: -228.213244 where: bonds (distance) C4'-P energy: -41.032 bonds (distance) P-C4' energy: -52.240 flat angles C4'-P-C4' energy: -53.746 flat angles P-C4'-P energy: -40.591 tors. eta vs tors. theta energy: -40.604 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: 8, replica: 1 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -729.598549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.598549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.198549 (E_RNA) where: Base-Base interactions energy: -413.214 where: short stacking energy: -162.783 Base-Backbone interact. energy: 1.314 local terms energy: -195.298657 where: bonds (distance) C4'-P energy: -51.368 bonds (distance) P-C4' energy: -38.600 flat angles C4'-P-C4' energy: -53.678 flat angles P-C4'-P energy: -26.493 tors. eta vs tors. theta energy: -25.158 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: 9, replica: 5 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -684.336451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.336451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.536451 (E_RNA) where: Base-Base interactions energy: -379.990 where: short stacking energy: -163.422 Base-Backbone interact. energy: 0.088 local terms energy: -185.633566 where: bonds (distance) C4'-P energy: -35.323 bonds (distance) P-C4' energy: -39.953 flat angles C4'-P-C4' energy: -48.001 flat angles P-C4'-P energy: -29.189 tors. eta vs tors. theta energy: -33.168 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: 10, replica: 6 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -590.033998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.033998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.433998 (E_RNA) where: Base-Base interactions energy: -329.381 where: short stacking energy: -144.445 Base-Backbone interact. energy: 0.702 local terms energy: -158.755719 where: bonds (distance) C4'-P energy: -37.892 bonds (distance) P-C4' energy: -49.678 flat angles C4'-P-C4' energy: -31.913 flat angles P-C4'-P energy: -20.798 tors. eta vs tors. theta energy: -18.474 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: 1, replica: 3 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -1032.461622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.461622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.061622 (E_RNA) where: Base-Base interactions energy: -621.658 where: short stacking energy: -260.381 Base-Backbone interact. energy: -0.564 local terms energy: -287.839816 where: bonds (distance) C4'-P energy: -51.637 bonds (distance) P-C4' energy: -55.477 flat angles C4'-P-C4' energy: -61.003 flat angles P-C4'-P energy: -43.635 tors. eta vs tors. theta energy: -76.088 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: 2, replica: 9 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -1007.632080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.632080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.032080 (E_RNA) where: Base-Base interactions energy: -600.451 where: short stacking energy: -243.726 Base-Backbone interact. energy: -0.169 local terms energy: -286.411851 where: bonds (distance) C4'-P energy: -48.474 bonds (distance) P-C4' energy: -53.185 flat angles C4'-P-C4' energy: -63.400 flat angles P-C4'-P energy: -43.852 tors. eta vs tors. theta energy: -77.501 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: 3, replica: 2 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -948.949965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.949965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.549965 (E_RNA) where: Base-Base interactions energy: -576.318 where: short stacking energy: -220.430 Base-Backbone interact. energy: -0.030 local terms energy: -250.201738 where: bonds (distance) C4'-P energy: -54.970 bonds (distance) P-C4' energy: -52.027 flat angles C4'-P-C4' energy: -49.445 flat angles P-C4'-P energy: -32.773 tors. eta vs tors. theta energy: -60.986 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: 4, replica: 10 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -957.695226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.695226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.295226 (E_RNA) where: Base-Base interactions energy: -590.342 where: short stacking energy: -240.234 Base-Backbone interact. energy: -1.017 local terms energy: -243.936759 where: bonds (distance) C4'-P energy: -44.648 bonds (distance) P-C4' energy: -47.454 flat angles C4'-P-C4' energy: -53.250 flat angles P-C4'-P energy: -36.894 tors. eta vs tors. theta energy: -61.691 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: 5, replica: 7 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -928.258723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.258723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.658723 (E_RNA) where: Base-Base interactions energy: -571.961 where: short stacking energy: -238.208 Base-Backbone interact. energy: -2.172 local terms energy: -233.525926 where: bonds (distance) C4'-P energy: -29.605 bonds (distance) P-C4' energy: -46.160 flat angles C4'-P-C4' energy: -54.287 flat angles P-C4'-P energy: -41.120 tors. eta vs tors. theta energy: -62.354 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: 6, replica: 8 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -887.587191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.587191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.187191 (E_RNA) where: Base-Base interactions energy: -523.204 where: short stacking energy: -206.943 Base-Backbone interact. energy: -1.634 local terms energy: -240.348786 where: bonds (distance) C4'-P energy: -46.427 bonds (distance) P-C4' energy: -43.780 flat angles C4'-P-C4' energy: -54.313 flat angles P-C4'-P energy: -38.686 tors. eta vs tors. theta energy: -57.142 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: 7, replica: 4 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -865.474378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.474378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.074378 (E_RNA) where: Base-Base interactions energy: -489.955 where: short stacking energy: -193.820 Base-Backbone interact. energy: -0.328 local terms energy: -252.792083 where: bonds (distance) C4'-P energy: -48.763 bonds (distance) P-C4' energy: -52.164 flat angles C4'-P-C4' energy: -62.746 flat angles P-C4'-P energy: -42.616 tors. eta vs tors. theta energy: -46.504 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: 8, replica: 1 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -742.159764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.159764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.359764 (E_RNA) where: Base-Base interactions energy: -407.913 where: short stacking energy: -179.265 Base-Backbone interact. energy: -1.550 local terms energy: -213.896708 where: bonds (distance) C4'-P energy: -41.325 bonds (distance) P-C4' energy: -51.854 flat angles C4'-P-C4' energy: -51.427 flat angles P-C4'-P energy: -28.283 tors. eta vs tors. theta energy: -41.007 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: 9, replica: 5 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -727.109771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.109771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.309771 (E_RNA) where: Base-Base interactions energy: -420.688 where: short stacking energy: -175.172 Base-Backbone interact. energy: 0.988 local terms energy: -188.609390 where: bonds (distance) C4'-P energy: -37.771 bonds (distance) P-C4' energy: -37.068 flat angles C4'-P-C4' energy: -45.618 flat angles P-C4'-P energy: -32.937 tors. eta vs tors. theta energy: -35.216 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: 10, replica: 6 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -680.437487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.437487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.037487 (E_RNA) where: Base-Base interactions energy: -367.124 where: short stacking energy: -136.751 Base-Backbone interact. energy: -1.085 local terms energy: -189.828585 where: bonds (distance) C4'-P energy: -57.631 bonds (distance) P-C4' energy: -39.424 flat angles C4'-P-C4' energy: -50.101 flat angles P-C4'-P energy: -25.914 tors. eta vs tors. theta energy: -16.759 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: 288 Temperature: 0.900000 Total energy: -1034.681746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.681746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.281746 (E_RNA) where: Base-Base interactions energy: -628.849 where: short stacking energy: -260.155 Base-Backbone interact. energy: -1.507 local terms energy: -281.926441 where: bonds (distance) C4'-P energy: -56.559 bonds (distance) P-C4' energy: -49.324 flat angles C4'-P-C4' energy: -56.294 flat angles P-C4'-P energy: -38.568 tors. eta vs tors. theta energy: -81.181 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: 2, replica: 3 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -1023.584122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.584122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.184122 (E_RNA) where: Base-Base interactions energy: -626.107 where: short stacking energy: -256.965 Base-Backbone interact. energy: 0.149 local terms energy: -275.225486 where: bonds (distance) C4'-P energy: -48.824 bonds (distance) P-C4' energy: -61.268 flat angles C4'-P-C4' energy: -54.540 flat angles P-C4'-P energy: -42.467 tors. eta vs tors. theta energy: -68.125 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: 3, replica: 10 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -995.721801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.721801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.321801 (E_RNA) where: Base-Base interactions energy: -604.630 where: short stacking energy: -256.232 Base-Backbone interact. energy: 0.650 local terms energy: -269.341029 where: bonds (distance) C4'-P energy: -58.061 bonds (distance) P-C4' energy: -46.248 flat angles C4'-P-C4' energy: -58.405 flat angles P-C4'-P energy: -38.082 tors. eta vs tors. theta energy: -68.545 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: 4, replica: 2 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -946.205444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.205444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.805444 (E_RNA) where: Base-Base interactions energy: -561.095 where: short stacking energy: -222.472 Base-Backbone interact. energy: -1.820 local terms energy: -260.890754 where: bonds (distance) C4'-P energy: -50.709 bonds (distance) P-C4' energy: -46.469 flat angles C4'-P-C4' energy: -55.642 flat angles P-C4'-P energy: -42.167 tors. eta vs tors. theta energy: -65.905 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: 5, replica: 8 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -904.496055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.496055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.096055 (E_RNA) where: Base-Base interactions energy: -551.015 where: short stacking energy: -215.733 Base-Backbone interact. energy: -0.781 local terms energy: -230.299978 where: bonds (distance) C4'-P energy: -36.208 bonds (distance) P-C4' energy: -50.580 flat angles C4'-P-C4' energy: -54.159 flat angles P-C4'-P energy: -29.966 tors. eta vs tors. theta energy: -59.386 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: 6, replica: 7 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -865.132780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.132780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.732780 (E_RNA) where: Base-Base interactions energy: -514.087 where: short stacking energy: -209.459 Base-Backbone interact. energy: -0.158 local terms energy: -228.488333 where: bonds (distance) C4'-P energy: -35.086 bonds (distance) P-C4' energy: -54.095 flat angles C4'-P-C4' energy: -52.506 flat angles P-C4'-P energy: -31.204 tors. eta vs tors. theta energy: -55.598 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: 7, replica: 4 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -871.165655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.165655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.765655 (E_RNA) where: Base-Base interactions energy: -500.481 where: short stacking energy: -200.043 Base-Backbone interact. energy: -0.246 local terms energy: -248.038964 where: bonds (distance) C4'-P energy: -48.359 bonds (distance) P-C4' energy: -53.107 flat angles C4'-P-C4' energy: -58.263 flat angles P-C4'-P energy: -35.261 tors. eta vs tors. theta energy: -53.048 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: 8, replica: 1 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -731.299516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.299516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.499516 (E_RNA) where: Base-Base interactions energy: -406.329 where: short stacking energy: -176.549 Base-Backbone interact. energy: -0.796 local terms energy: -205.374174 where: bonds (distance) C4'-P energy: -44.028 bonds (distance) P-C4' energy: -40.562 flat angles C4'-P-C4' energy: -47.529 flat angles P-C4'-P energy: -34.425 tors. eta vs tors. theta energy: -38.830 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: 9, replica: 6 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -674.638602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.638602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.438602 (E_RNA) where: Base-Base interactions energy: -340.772 where: short stacking energy: -136.620 Base-Backbone interact. energy: -2.408 local terms energy: -216.258414 where: bonds (distance) C4'-P energy: -45.819 bonds (distance) P-C4' energy: -55.410 flat angles C4'-P-C4' energy: -56.310 flat angles P-C4'-P energy: -30.623 tors. eta vs tors. theta energy: -28.098 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: 10, replica: 5 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -659.229879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.229879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.629879 (E_RNA) where: Base-Base interactions energy: -350.073 where: short stacking energy: -141.463 Base-Backbone interact. energy: 3.341 local terms energy: -200.897079 where: bonds (distance) C4'-P energy: -48.374 bonds (distance) P-C4' energy: -39.749 flat angles C4'-P-C4' energy: -56.447 flat angles P-C4'-P energy: -30.201 tors. eta vs tors. theta energy: -26.126 Dist. restrs. and SS energy: -111.600 (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: 289 Temperature: 0.900000 Total energy: -1046.973961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.973961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.573961 (E_RNA) where: Base-Base interactions energy: -631.922 where: short stacking energy: -261.032 Base-Backbone interact. energy: -1.951 local terms energy: -290.701220 where: bonds (distance) C4'-P energy: -55.161 bonds (distance) P-C4' energy: -57.924 flat angles C4'-P-C4' energy: -62.053 flat angles P-C4'-P energy: -42.971 tors. eta vs tors. theta energy: -72.593 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: 2, replica: 10 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -1016.589082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.589082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.989082 (E_RNA) where: Base-Base interactions energy: -616.688 where: short stacking energy: -240.455 Base-Backbone interact. energy: -0.764 local terms energy: -278.536668 where: bonds (distance) C4'-P energy: -48.372 bonds (distance) P-C4' energy: -56.742 flat angles C4'-P-C4' energy: -64.786 flat angles P-C4'-P energy: -40.071 tors. eta vs tors. theta energy: -68.565 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: 3, replica: 3 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -987.771646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.771646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.971646 (E_RNA) where: Base-Base interactions energy: -611.435 where: short stacking energy: -238.075 Base-Backbone interact. energy: -4.812 local terms energy: -252.724605 where: bonds (distance) C4'-P energy: -31.370 bonds (distance) P-C4' energy: -53.066 flat angles C4'-P-C4' energy: -58.887 flat angles P-C4'-P energy: -44.931 tors. eta vs tors. theta energy: -64.469 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: 4, replica: 2 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -948.431559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.431559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.831559 (E_RNA) where: Base-Base interactions energy: -566.281 where: short stacking energy: -231.097 Base-Backbone interact. energy: -1.290 local terms energy: -260.260703 where: bonds (distance) C4'-P energy: -43.968 bonds (distance) P-C4' energy: -44.609 flat angles C4'-P-C4' energy: -62.778 flat angles P-C4'-P energy: -39.793 tors. eta vs tors. theta energy: -69.112 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: 5, replica: 8 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -896.624807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.624807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.224807 (E_RNA) where: Base-Base interactions energy: -513.524 where: short stacking energy: -209.666 Base-Backbone interact. energy: -0.773 local terms energy: -259.927309 where: bonds (distance) C4'-P energy: -51.201 bonds (distance) P-C4' energy: -40.864 flat angles C4'-P-C4' energy: -59.938 flat angles P-C4'-P energy: -39.194 tors. eta vs tors. theta energy: -68.731 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: 6, replica: 7 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -875.633703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.633703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.233703 (E_RNA) where: Base-Base interactions energy: -513.997 where: short stacking energy: -216.351 Base-Backbone interact. energy: 0.997 local terms energy: -240.233519 where: bonds (distance) C4'-P energy: -38.150 bonds (distance) P-C4' energy: -52.264 flat angles C4'-P-C4' energy: -55.313 flat angles P-C4'-P energy: -30.639 tors. eta vs tors. theta energy: -63.868 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: 7, replica: 4 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -821.090450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.090450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.090450 (E_RNA) where: Base-Base interactions energy: -491.039 where: short stacking energy: -196.626 Base-Backbone interact. energy: -1.619 local terms energy: -211.432559 where: bonds (distance) C4'-P energy: -40.729 bonds (distance) P-C4' energy: -51.158 flat angles C4'-P-C4' energy: -41.287 flat angles P-C4'-P energy: -32.125 tors. eta vs tors. theta energy: -46.134 Dist. restrs. and SS energy: -117.000 (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: 289 Temperature: 1.250000 Total energy: -773.937015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.937015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.137015 (E_RNA) where: Base-Base interactions energy: -439.625 where: short stacking energy: -185.427 Base-Backbone interact. energy: -3.468 local terms energy: -212.043511 where: bonds (distance) C4'-P energy: -34.620 bonds (distance) P-C4' energy: -52.506 flat angles C4'-P-C4' energy: -44.481 flat angles P-C4'-P energy: -33.464 tors. eta vs tors. theta energy: -46.973 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: 9, replica: 6 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -696.085783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.085783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.885783 (E_RNA) where: Base-Base interactions energy: -386.093 where: short stacking energy: -169.244 Base-Backbone interact. energy: -0.004 local terms energy: -194.788366 where: bonds (distance) C4'-P energy: -34.723 bonds (distance) P-C4' energy: -47.899 flat angles C4'-P-C4' energy: -47.122 flat angles P-C4'-P energy: -29.331 tors. eta vs tors. theta energy: -35.713 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: 10, replica: 5 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -698.868161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.868161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.268161 (E_RNA) where: Base-Base interactions energy: -359.094 where: short stacking energy: -141.497 Base-Backbone interact. energy: -0.510 local terms energy: -218.664044 where: bonds (distance) C4'-P energy: -48.997 bonds (distance) P-C4' energy: -50.844 flat angles C4'-P-C4' energy: -48.454 flat angles P-C4'-P energy: -25.959 tors. eta vs tors. theta energy: -44.410 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: 1, replica: 9 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -1033.994579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.994579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.594579 (E_RNA) where: Base-Base interactions energy: -628.826 where: short stacking energy: -237.560 Base-Backbone interact. energy: -1.085 local terms energy: -281.683326 where: bonds (distance) C4'-P energy: -60.501 bonds (distance) P-C4' energy: -52.876 flat angles C4'-P-C4' energy: -57.326 flat angles P-C4'-P energy: -45.238 tors. eta vs tors. theta energy: -65.743 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: 2, replica: 10 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -1019.927413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.927413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.327413 (E_RNA) where: Base-Base interactions energy: -617.908 where: short stacking energy: -248.106 Base-Backbone interact. energy: -0.124 local terms energy: -281.295738 where: bonds (distance) C4'-P energy: -59.095 bonds (distance) P-C4' energy: -50.866 flat angles C4'-P-C4' energy: -58.709 flat angles P-C4'-P energy: -42.159 tors. eta vs tors. theta energy: -70.466 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: 3, replica: 3 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -1007.908975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.908975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.308975 (E_RNA) where: Base-Base interactions energy: -604.509 where: short stacking energy: -242.031 Base-Backbone interact. energy: -1.397 local terms energy: -281.403189 where: bonds (distance) C4'-P energy: -46.104 bonds (distance) P-C4' energy: -56.282 flat angles C4'-P-C4' energy: -60.949 flat angles P-C4'-P energy: -45.984 tors. eta vs tors. theta energy: -72.084 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: 4, replica: 2 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -921.985308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.985308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.185308 (E_RNA) where: Base-Base interactions energy: -547.993 where: short stacking energy: -225.164 Base-Backbone interact. energy: -0.982 local terms energy: -254.210669 where: bonds (distance) C4'-P energy: -48.956 bonds (distance) P-C4' energy: -50.606 flat angles C4'-P-C4' energy: -61.272 flat angles P-C4'-P energy: -28.007 tors. eta vs tors. theta energy: -65.370 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: 5, replica: 8 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -891.802370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.802370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.402370 (E_RNA) where: Base-Base interactions energy: -523.863 where: short stacking energy: -209.863 Base-Backbone interact. energy: -0.798 local terms energy: -244.742009 where: bonds (distance) C4'-P energy: -50.521 bonds (distance) P-C4' energy: -54.448 flat angles C4'-P-C4' energy: -52.998 flat angles P-C4'-P energy: -37.787 tors. eta vs tors. theta energy: -48.988 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: 6, replica: 7 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -855.304975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.304975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.904975 (E_RNA) where: Base-Base interactions energy: -493.295 where: short stacking energy: -206.076 Base-Backbone interact. energy: -0.457 local terms energy: -239.153493 where: bonds (distance) C4'-P energy: -44.141 bonds (distance) P-C4' energy: -53.692 flat angles C4'-P-C4' energy: -53.174 flat angles P-C4'-P energy: -31.788 tors. eta vs tors. theta energy: -56.359 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: 7, replica: 4 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -841.812985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.812985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.212985 (E_RNA) where: Base-Base interactions energy: -489.401 where: short stacking energy: -221.319 Base-Backbone interact. energy: 0.887 local terms energy: -232.699040 where: bonds (distance) C4'-P energy: -47.461 bonds (distance) P-C4' energy: -46.012 flat angles C4'-P-C4' energy: -58.135 flat angles P-C4'-P energy: -36.278 tors. eta vs tors. theta energy: -44.814 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: 1 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -759.035211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.035211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.235211 (E_RNA) where: Base-Base interactions energy: -420.915 where: short stacking energy: -174.539 Base-Backbone interact. energy: -1.588 local terms energy: -217.732089 where: bonds (distance) C4'-P energy: -46.801 bonds (distance) P-C4' energy: -54.976 flat angles C4'-P-C4' energy: -49.263 flat angles P-C4'-P energy: -27.595 tors. eta vs tors. theta energy: -39.097 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: 9, replica: 5 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -701.656831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.656831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.256831 (E_RNA) where: Base-Base interactions energy: -381.835 where: short stacking energy: -161.430 Base-Backbone interact. energy: -0.779 local terms energy: -196.643147 where: bonds (distance) C4'-P energy: -43.681 bonds (distance) P-C4' energy: -37.353 flat angles C4'-P-C4' energy: -43.778 flat angles P-C4'-P energy: -34.031 tors. eta vs tors. theta energy: -37.800 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: 10, replica: 6 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -660.412552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.412552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.812552 (E_RNA) where: Base-Base interactions energy: -339.226 where: short stacking energy: -130.117 Base-Backbone interact. energy: -0.574 local terms energy: -200.013158 where: bonds (distance) C4'-P energy: -44.037 bonds (distance) P-C4' energy: -50.960 flat angles C4'-P-C4' energy: -54.522 flat angles P-C4'-P energy: -34.953 tors. eta vs tors. theta energy: -15.541 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: 1, replica: 9 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -1052.056152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.056152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.656152 (E_RNA) where: Base-Base interactions energy: -640.106 where: short stacking energy: -250.418 Base-Backbone interact. energy: -0.231 local terms energy: -289.318517 where: bonds (distance) C4'-P energy: -59.908 bonds (distance) P-C4' energy: -60.286 flat angles C4'-P-C4' energy: -55.279 flat angles P-C4'-P energy: -37.859 tors. eta vs tors. theta energy: -75.988 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: 2, replica: 3 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -1016.066759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.066759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.266759 (E_RNA) where: Base-Base interactions energy: -610.234 where: short stacking energy: -249.406 Base-Backbone interact. energy: -1.577 local terms energy: -285.455622 where: bonds (distance) C4'-P energy: -55.026 bonds (distance) P-C4' energy: -57.429 flat angles C4'-P-C4' energy: -54.436 flat angles P-C4'-P energy: -40.550 tors. eta vs tors. theta energy: -78.014 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: 3, replica: 10 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -1016.176316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.176316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.776316 (E_RNA) where: Base-Base interactions energy: -622.364 where: short stacking energy: -245.954 Base-Backbone interact. energy: -0.632 local terms energy: -270.780012 where: bonds (distance) C4'-P energy: -45.151 bonds (distance) P-C4' energy: -53.777 flat angles C4'-P-C4' energy: -61.069 flat angles P-C4'-P energy: -44.921 tors. eta vs tors. theta energy: -65.862 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: 4, replica: 2 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -938.084008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.084008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.284008 (E_RNA) where: Base-Base interactions energy: -561.960 where: short stacking energy: -217.789 Base-Backbone interact. energy: -1.287 local terms energy: -256.037249 where: bonds (distance) C4'-P energy: -42.849 bonds (distance) P-C4' energy: -52.284 flat angles C4'-P-C4' energy: -54.231 flat angles P-C4'-P energy: -45.476 tors. eta vs tors. theta energy: -61.197 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: 5, replica: 8 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -891.381217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.381217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.581217 (E_RNA) where: Base-Base interactions energy: -516.864 where: short stacking energy: -210.402 Base-Backbone interact. energy: -0.911 local terms energy: -254.807059 where: bonds (distance) C4'-P energy: -49.246 bonds (distance) P-C4' energy: -54.402 flat angles C4'-P-C4' energy: -51.651 flat angles P-C4'-P energy: -37.473 tors. eta vs tors. theta energy: -62.035 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: 6, replica: 7 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -895.868143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.868143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.468143 (E_RNA) where: Base-Base interactions energy: -535.285 where: short stacking energy: -229.805 Base-Backbone interact. energy: -1.241 local terms energy: -236.942594 where: bonds (distance) C4'-P energy: -46.834 bonds (distance) P-C4' energy: -40.547 flat angles C4'-P-C4' energy: -52.090 flat angles P-C4'-P energy: -30.228 tors. eta vs tors. theta energy: -67.243 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: 7, replica: 4 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -885.603859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.603859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.803859 (E_RNA) where: Base-Base interactions energy: -515.269 where: short stacking energy: -210.893 Base-Backbone interact. energy: 0.936 local terms energy: -252.470604 where: bonds (distance) C4'-P energy: -53.604 bonds (distance) P-C4' energy: -44.033 flat angles C4'-P-C4' energy: -54.077 flat angles P-C4'-P energy: -31.926 tors. eta vs tors. theta energy: -68.831 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: 1 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -745.993302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.993302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.393302 (E_RNA) where: Base-Base interactions energy: -434.261 where: short stacking energy: -186.466 Base-Backbone interact. energy: -0.435 local terms energy: -190.697287 where: bonds (distance) C4'-P energy: -36.713 bonds (distance) P-C4' energy: -29.576 flat angles C4'-P-C4' energy: -49.499 flat angles P-C4'-P energy: -25.012 tors. eta vs tors. theta energy: -49.897 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: 9, replica: 5 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -736.235261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.235261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.635261 (E_RNA) where: Base-Base interactions energy: -436.681 where: short stacking energy: -168.869 Base-Backbone interact. energy: 0.311 local terms energy: -179.264856 where: bonds (distance) C4'-P energy: -51.261 bonds (distance) P-C4' energy: -33.473 flat angles C4'-P-C4' energy: -38.987 flat angles P-C4'-P energy: -26.635 tors. eta vs tors. theta energy: -28.908 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: 10, replica: 6 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -668.308973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.308973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.708973 (E_RNA) where: Base-Base interactions energy: -370.593 where: short stacking energy: -157.171 Base-Backbone interact. energy: 0.218 local terms energy: -177.333738 where: bonds (distance) C4'-P energy: -41.894 bonds (distance) P-C4' energy: -38.624 flat angles C4'-P-C4' energy: -43.069 flat angles P-C4'-P energy: -26.321 tors. eta vs tors. theta energy: -27.426 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: 1, replica: 3 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -1014.151112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.151112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.151112 (E_RNA) where: Base-Base interactions energy: -627.545 where: short stacking energy: -252.273 Base-Backbone interact. energy: 0.114 local terms energy: -269.720436 where: bonds (distance) C4'-P energy: -51.574 bonds (distance) P-C4' energy: -59.452 flat angles C4'-P-C4' energy: -57.703 flat angles P-C4'-P energy: -31.635 tors. eta vs tors. theta energy: -69.356 Dist. restrs. and SS energy: -117.000 (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: 292 Temperature: 0.950000 Total energy: -1022.567687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.567687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.167687 (E_RNA) where: Base-Base interactions energy: -611.711 where: short stacking energy: -269.860 Base-Backbone interact. energy: -0.064 local terms energy: -288.392122 where: bonds (distance) C4'-P energy: -53.323 bonds (distance) P-C4' energy: -47.683 flat angles C4'-P-C4' energy: -57.747 flat angles P-C4'-P energy: -43.611 tors. eta vs tors. theta energy: -86.028 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: 3, replica: 10 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -1009.605108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.605108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.205108 (E_RNA) where: Base-Base interactions energy: -616.910 where: short stacking energy: -261.282 Base-Backbone interact. energy: 1.334 local terms energy: -271.628561 where: bonds (distance) C4'-P energy: -48.947 bonds (distance) P-C4' energy: -55.572 flat angles C4'-P-C4' energy: -55.619 flat angles P-C4'-P energy: -38.487 tors. eta vs tors. theta energy: -73.004 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: 4, replica: 2 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -947.406660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.406660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.006660 (E_RNA) where: Base-Base interactions energy: -562.300 where: short stacking energy: -254.006 Base-Backbone interact. energy: -0.285 local terms energy: -262.421718 where: bonds (distance) C4'-P energy: -47.476 bonds (distance) P-C4' energy: -46.185 flat angles C4'-P-C4' energy: -60.618 flat angles P-C4'-P energy: -41.321 tors. eta vs tors. theta energy: -66.821 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: 5, replica: 7 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -913.936225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.936225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.336225 (E_RNA) where: Base-Base interactions energy: -532.945 where: short stacking energy: -225.646 Base-Backbone interact. energy: -0.913 local terms energy: -259.478847 where: bonds (distance) C4'-P energy: -44.437 bonds (distance) P-C4' energy: -52.611 flat angles C4'-P-C4' energy: -56.216 flat angles P-C4'-P energy: -36.938 tors. eta vs tors. theta energy: -69.277 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: 6, replica: 8 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -889.672485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.672485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.072485 (E_RNA) where: Base-Base interactions energy: -529.741 where: short stacking energy: -200.459 Base-Backbone interact. energy: -0.570 local terms energy: -238.761583 where: bonds (distance) C4'-P energy: -47.270 bonds (distance) P-C4' energy: -44.967 flat angles C4'-P-C4' energy: -53.068 flat angles P-C4'-P energy: -40.633 tors. eta vs tors. theta energy: -52.823 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: 7, replica: 4 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -868.503372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.503372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.903372 (E_RNA) where: Base-Base interactions energy: -506.237 where: short stacking energy: -216.881 Base-Backbone interact. energy: -0.417 local terms energy: -241.249299 where: bonds (distance) C4'-P energy: -46.721 bonds (distance) P-C4' energy: -51.676 flat angles C4'-P-C4' energy: -46.362 flat angles P-C4'-P energy: -33.701 tors. eta vs tors. theta energy: -62.790 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: 1 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -756.026897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.026897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.626897 (E_RNA) where: Base-Base interactions energy: -409.922 where: short stacking energy: -164.558 Base-Backbone interact. energy: -0.443 local terms energy: -223.262175 where: bonds (distance) C4'-P energy: -53.677 bonds (distance) P-C4' energy: -50.596 flat angles C4'-P-C4' energy: -44.547 flat angles P-C4'-P energy: -32.643 tors. eta vs tors. theta energy: -41.798 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: 9, replica: 6 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -690.391747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.391747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.591747 (E_RNA) where: Base-Base interactions energy: -377.011 where: short stacking energy: -158.317 Base-Backbone interact. energy: 0.451 local terms energy: -195.032183 where: bonds (distance) C4'-P energy: -45.140 bonds (distance) P-C4' energy: -42.884 flat angles C4'-P-C4' energy: -44.462 flat angles P-C4'-P energy: -28.540 tors. eta vs tors. theta energy: -34.006 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: 10, replica: 5 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -696.141298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.141298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.141298 (E_RNA) where: Base-Base interactions energy: -397.814 where: short stacking energy: -170.000 Base-Backbone interact. energy: -0.736 local terms energy: -180.590630 where: bonds (distance) C4'-P energy: -47.206 bonds (distance) P-C4' energy: -38.033 flat angles C4'-P-C4' energy: -43.050 flat angles P-C4'-P energy: -17.609 tors. eta vs tors. theta energy: -34.693 Dist. restrs. and SS energy: -117.000 (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: 293 Temperature: 0.900000 Total energy: -1034.756052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.756052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.356052 (E_RNA) where: Base-Base interactions energy: -643.989 where: short stacking energy: -248.815 Base-Backbone interact. energy: 4.689 local terms energy: -273.055937 where: bonds (distance) C4'-P energy: -55.652 bonds (distance) P-C4' energy: -54.143 flat angles C4'-P-C4' energy: -58.062 flat angles P-C4'-P energy: -38.155 tors. eta vs tors. theta energy: -67.044 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: 2, replica: 9 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -1042.739245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.739245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.139245 (E_RNA) where: Base-Base interactions energy: -617.822 where: short stacking energy: -265.880 Base-Backbone interact. energy: -0.040 local terms energy: -304.277222 where: bonds (distance) C4'-P energy: -55.935 bonds (distance) P-C4' energy: -55.811 flat angles C4'-P-C4' energy: -70.647 flat angles P-C4'-P energy: -37.826 tors. eta vs tors. theta energy: -84.058 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: 3, replica: 10 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -1019.408712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.408712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.008712 (E_RNA) where: Base-Base interactions energy: -618.381 where: short stacking energy: -247.783 Base-Backbone interact. energy: -1.027 local terms energy: -277.600668 where: bonds (distance) C4'-P energy: -54.982 bonds (distance) P-C4' energy: -50.776 flat angles C4'-P-C4' energy: -60.394 flat angles P-C4'-P energy: -36.745 tors. eta vs tors. theta energy: -74.703 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: 4, replica: 7 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -980.258478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.258478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.858478 (E_RNA) where: Base-Base interactions energy: -578.327 where: short stacking energy: -245.741 Base-Backbone interact. energy: -2.587 local terms energy: -276.944077 where: bonds (distance) C4'-P energy: -41.990 bonds (distance) P-C4' energy: -53.108 flat angles C4'-P-C4' energy: -61.131 flat angles P-C4'-P energy: -43.162 tors. eta vs tors. theta energy: -77.553 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: 5, replica: 2 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -895.067687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.067687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.067687 (E_RNA) where: Base-Base interactions energy: -535.647 where: short stacking energy: -219.636 Base-Backbone interact. energy: -2.536 local terms energy: -239.884996 where: bonds (distance) C4'-P energy: -43.914 bonds (distance) P-C4' energy: -52.356 flat angles C4'-P-C4' energy: -48.275 flat angles P-C4'-P energy: -37.131 tors. eta vs tors. theta energy: -58.208 Dist. restrs. and SS energy: -117.000 (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: 293 Temperature: 1.150000 Total energy: -873.689257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.689257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.089257 (E_RNA) where: Base-Base interactions energy: -509.806 where: short stacking energy: -211.226 Base-Backbone interact. energy: 0.777 local terms energy: -244.059493 where: bonds (distance) C4'-P energy: -47.303 bonds (distance) P-C4' energy: -44.073 flat angles C4'-P-C4' energy: -64.733 flat angles P-C4'-P energy: -28.281 tors. eta vs tors. theta energy: -59.669 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: 7, replica: 4 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -815.627333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.627333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.027333 (E_RNA) where: Base-Base interactions energy: -474.150 where: short stacking energy: -189.959 Base-Backbone interact. energy: 3.675 local terms energy: -224.551981 where: bonds (distance) C4'-P energy: -45.565 bonds (distance) P-C4' energy: -50.109 flat angles C4'-P-C4' energy: -48.656 flat angles P-C4'-P energy: -30.682 tors. eta vs tors. theta energy: -49.540 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: 6 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -708.172711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.172711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.372711 (E_RNA) where: Base-Base interactions energy: -374.024 where: short stacking energy: -156.680 Base-Backbone interact. energy: -0.982 local terms energy: -214.366866 where: bonds (distance) C4'-P energy: -51.715 bonds (distance) P-C4' energy: -48.314 flat angles C4'-P-C4' energy: -44.625 flat angles P-C4'-P energy: -36.314 tors. eta vs tors. theta energy: -33.398 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: 9, replica: 1 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -709.259411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.259411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.859411 (E_RNA) where: Base-Base interactions energy: -396.134 where: short stacking energy: -163.342 Base-Backbone interact. energy: -0.273 local terms energy: -190.452591 where: bonds (distance) C4'-P energy: -42.429 bonds (distance) P-C4' energy: -38.849 flat angles C4'-P-C4' energy: -52.448 flat angles P-C4'-P energy: -23.945 tors. eta vs tors. theta energy: -32.782 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: 10, replica: 5 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -687.508635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.508635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.708635 (E_RNA) where: Base-Base interactions energy: -364.815 where: short stacking energy: -141.213 Base-Backbone interact. energy: 0.048 local terms energy: -203.942204 where: bonds (distance) C4'-P energy: -46.817 bonds (distance) P-C4' energy: -50.528 flat angles C4'-P-C4' energy: -52.413 flat angles P-C4'-P energy: -23.288 tors. eta vs tors. theta energy: -30.897 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: 1, replica: 9 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -1025.664888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.664888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.264888 (E_RNA) where: Base-Base interactions energy: -610.805 where: short stacking energy: -273.169 Base-Backbone interact. energy: -1.455 local terms energy: -291.005113 where: bonds (distance) C4'-P energy: -51.190 bonds (distance) P-C4' energy: -59.529 flat angles C4'-P-C4' energy: -63.671 flat angles P-C4'-P energy: -42.748 tors. eta vs tors. theta energy: -73.867 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: 2, replica: 3 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -1026.174086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.174086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.574086 (E_RNA) where: Base-Base interactions energy: -626.544 where: short stacking energy: -261.901 Base-Backbone interact. energy: -1.688 local terms energy: -277.342449 where: bonds (distance) C4'-P energy: -55.845 bonds (distance) P-C4' energy: -52.488 flat angles C4'-P-C4' energy: -53.337 flat angles P-C4'-P energy: -41.191 tors. eta vs tors. theta energy: -74.481 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: 3, replica: 7 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -989.047677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.047677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.447677 (E_RNA) where: Base-Base interactions energy: -586.046 where: short stacking energy: -247.032 Base-Backbone interact. energy: -0.519 local terms energy: -281.882945 where: bonds (distance) C4'-P energy: -52.824 bonds (distance) P-C4' energy: -57.968 flat angles C4'-P-C4' energy: -62.487 flat angles P-C4'-P energy: -38.288 tors. eta vs tors. theta energy: -70.315 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: 4, replica: 10 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -995.115738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.115738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.715738 (E_RNA) where: Base-Base interactions energy: -613.856 where: short stacking energy: -242.205 Base-Backbone interact. energy: -1.266 local terms energy: -257.593322 where: bonds (distance) C4'-P energy: -46.095 bonds (distance) P-C4' energy: -53.780 flat angles C4'-P-C4' energy: -55.998 flat angles P-C4'-P energy: -33.432 tors. eta vs tors. theta energy: -68.290 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: 5, replica: 8 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -907.155725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.155725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.755725 (E_RNA) where: Base-Base interactions energy: -526.414 where: short stacking energy: -219.089 Base-Backbone interact. energy: -0.303 local terms energy: -258.039499 where: bonds (distance) C4'-P energy: -55.537 bonds (distance) P-C4' energy: -46.208 flat angles C4'-P-C4' energy: -49.083 flat angles P-C4'-P energy: -43.015 tors. eta vs tors. theta energy: -64.198 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: 6, replica: 2 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -906.090964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.090964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.490964 (E_RNA) where: Base-Base interactions energy: -544.177 where: short stacking energy: -241.180 Base-Backbone interact. energy: -1.092 local terms energy: -240.222020 where: bonds (distance) C4'-P energy: -49.086 bonds (distance) P-C4' energy: -35.539 flat angles C4'-P-C4' energy: -55.868 flat angles P-C4'-P energy: -39.535 tors. eta vs tors. theta energy: -60.193 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: 7, replica: 4 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -866.002603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.002603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.602603 (E_RNA) where: Base-Base interactions energy: -498.149 where: short stacking energy: -217.969 Base-Backbone interact. energy: -0.180 local terms energy: -245.274066 where: bonds (distance) C4'-P energy: -46.036 bonds (distance) P-C4' energy: -55.407 flat angles C4'-P-C4' energy: -50.569 flat angles P-C4'-P energy: -33.823 tors. eta vs tors. theta energy: -59.439 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: 8, replica: 6 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -689.825810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.825810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.425810 (E_RNA) where: Base-Base interactions energy: -373.372 where: short stacking energy: -153.374 Base-Backbone interact. energy: -0.448 local terms energy: -193.606193 where: bonds (distance) C4'-P energy: -42.627 bonds (distance) P-C4' energy: -43.503 flat angles C4'-P-C4' energy: -46.838 flat angles P-C4'-P energy: -33.255 tors. eta vs tors. theta energy: -27.383 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: 9, replica: 1 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -723.643434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.643434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.243434 (E_RNA) where: Base-Base interactions energy: -388.179 where: short stacking energy: -161.546 Base-Backbone interact. energy: 2.036 local terms energy: -215.100393 where: bonds (distance) C4'-P energy: -41.810 bonds (distance) P-C4' energy: -55.034 flat angles C4'-P-C4' energy: -43.436 flat angles P-C4'-P energy: -35.962 tors. eta vs tors. theta energy: -38.859 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: 10, replica: 5 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -689.501534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.501534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.701534 (E_RNA) where: Base-Base interactions energy: -389.889 where: short stacking energy: -162.478 Base-Backbone interact. energy: -0.730 local terms energy: -189.082684 where: bonds (distance) C4'-P energy: -43.277 bonds (distance) P-C4' energy: -49.815 flat angles C4'-P-C4' energy: -38.032 flat angles P-C4'-P energy: -20.417 tors. eta vs tors. theta energy: -37.542 Dist. restrs. and SS energy: -109.800 (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: 295 Temperature: 0.900000 Total energy: -1038.174134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.174134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.774134 (E_RNA) where: Base-Base interactions energy: -613.924 where: short stacking energy: -269.522 Base-Backbone interact. energy: -1.026 local terms energy: -300.823548 where: bonds (distance) C4'-P energy: -57.891 bonds (distance) P-C4' energy: -55.082 flat angles C4'-P-C4' energy: -63.984 flat angles P-C4'-P energy: -47.140 tors. eta vs tors. theta energy: -76.726 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: 2, replica: 7 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -1031.270390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.270390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.870390 (E_RNA) where: Base-Base interactions energy: -630.618 where: short stacking energy: -260.911 Base-Backbone interact. energy: 1.010 local terms energy: -279.262485 where: bonds (distance) C4'-P energy: -56.198 bonds (distance) P-C4' energy: -56.572 flat angles C4'-P-C4' energy: -51.352 flat angles P-C4'-P energy: -40.494 tors. eta vs tors. theta energy: -74.646 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: 3, replica: 3 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -1012.084606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.084606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.684606 (E_RNA) where: Base-Base interactions energy: -617.796 where: short stacking energy: -260.209 Base-Backbone interact. energy: -0.745 local terms energy: -271.144164 where: bonds (distance) C4'-P energy: -48.861 bonds (distance) P-C4' energy: -46.867 flat angles C4'-P-C4' energy: -66.928 flat angles P-C4'-P energy: -36.690 tors. eta vs tors. theta energy: -71.798 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: 4, replica: 10 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -1001.756959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.756959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.156959 (E_RNA) where: Base-Base interactions energy: -627.008 where: short stacking energy: -250.447 Base-Backbone interact. energy: -0.440 local terms energy: -253.709418 where: bonds (distance) C4'-P energy: -40.569 bonds (distance) P-C4' energy: -53.984 flat angles C4'-P-C4' energy: -56.642 flat angles P-C4'-P energy: -34.338 tors. eta vs tors. theta energy: -68.176 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: 5, replica: 8 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -938.910845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.910845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.510845 (E_RNA) where: Base-Base interactions energy: -561.195 where: short stacking energy: -233.946 Base-Backbone interact. energy: 0.391 local terms energy: -255.707258 where: bonds (distance) C4'-P energy: -38.015 bonds (distance) P-C4' energy: -47.275 flat angles C4'-P-C4' energy: -62.500 flat angles P-C4'-P energy: -39.687 tors. eta vs tors. theta energy: -68.230 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: 6, replica: 4 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -913.530691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.530691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.330691 (E_RNA) where: Base-Base interactions energy: -555.876 where: short stacking energy: -242.631 Base-Backbone interact. energy: 0.821 local terms energy: -243.276210 where: bonds (distance) C4'-P energy: -43.823 bonds (distance) P-C4' energy: -47.705 flat angles C4'-P-C4' energy: -61.833 flat angles P-C4'-P energy: -22.197 tors. eta vs tors. theta energy: -67.718 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: 2 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -862.638934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.638934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.038934 (E_RNA) where: Base-Base interactions energy: -506.831 where: short stacking energy: -194.328 Base-Backbone interact. energy: 0.726 local terms energy: -235.933669 where: bonds (distance) C4'-P energy: -44.142 bonds (distance) P-C4' energy: -54.643 flat angles C4'-P-C4' energy: -55.467 flat angles P-C4'-P energy: -34.979 tors. eta vs tors. theta energy: -46.703 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: 1 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -756.071071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.071071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.471071 (E_RNA) where: Base-Base interactions energy: -416.288 where: short stacking energy: -162.055 Base-Backbone interact. energy: 1.376 local terms energy: -220.559208 where: bonds (distance) C4'-P energy: -54.770 bonds (distance) P-C4' energy: -42.169 flat angles C4'-P-C4' energy: -51.946 flat angles P-C4'-P energy: -28.630 tors. eta vs tors. theta energy: -43.043 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: 9, replica: 6 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -669.061027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.061027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.861027 (E_RNA) where: Base-Base interactions energy: -383.510 where: short stacking energy: -150.500 Base-Backbone interact. energy: -0.638 local terms energy: -169.712615 where: bonds (distance) C4'-P energy: -39.773 bonds (distance) P-C4' energy: -33.521 flat angles C4'-P-C4' energy: -43.240 flat angles P-C4'-P energy: -31.455 tors. eta vs tors. theta energy: -21.724 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: 10, replica: 5 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -698.493380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.493380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.693380 (E_RNA) where: Base-Base interactions energy: -366.876 where: short stacking energy: -150.386 Base-Backbone interact. energy: -1.155 local terms energy: -211.661729 where: bonds (distance) C4'-P energy: -48.446 bonds (distance) P-C4' energy: -42.645 flat angles C4'-P-C4' energy: -50.955 flat angles P-C4'-P energy: -32.189 tors. eta vs tors. theta energy: -37.427 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: 1, replica: 9 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -1038.010051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.010051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.610051 (E_RNA) where: Base-Base interactions energy: -613.003 where: short stacking energy: -269.497 Base-Backbone interact. energy: -1.329 local terms energy: -301.278455 where: bonds (distance) C4'-P energy: -56.806 bonds (distance) P-C4' energy: -62.918 flat angles C4'-P-C4' energy: -55.344 flat angles P-C4'-P energy: -43.010 tors. eta vs tors. theta energy: -83.201 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: 2, replica: 7 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -1031.462666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.462666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.062666 (E_RNA) where: Base-Base interactions energy: -631.939 where: short stacking energy: -257.736 Base-Backbone interact. energy: -0.429 local terms energy: -276.695105 where: bonds (distance) C4'-P energy: -57.504 bonds (distance) P-C4' energy: -51.918 flat angles C4'-P-C4' energy: -54.322 flat angles P-C4'-P energy: -41.631 tors. eta vs tors. theta energy: -71.320 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: 3, replica: 10 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -1029.977464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.977464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.177464 (E_RNA) where: Base-Base interactions energy: -633.260 where: short stacking energy: -255.554 Base-Backbone interact. energy: -0.845 local terms energy: -277.072881 where: bonds (distance) C4'-P energy: -52.848 bonds (distance) P-C4' energy: -61.096 flat angles C4'-P-C4' energy: -51.673 flat angles P-C4'-P energy: -39.611 tors. eta vs tors. theta energy: -71.846 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: 4, replica: 3 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -967.439184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.439184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.039184 (E_RNA) where: Base-Base interactions energy: -592.736 where: short stacking energy: -241.597 Base-Backbone interact. energy: -0.956 local terms energy: -251.348003 where: bonds (distance) C4'-P energy: -44.756 bonds (distance) P-C4' energy: -49.553 flat angles C4'-P-C4' energy: -59.450 flat angles P-C4'-P energy: -32.830 tors. eta vs tors. theta energy: -64.759 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: 5, replica: 8 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -916.990342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.990342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.190342 (E_RNA) where: Base-Base interactions energy: -530.030 where: short stacking energy: -224.911 Base-Backbone interact. energy: -0.927 local terms energy: -267.233135 where: bonds (distance) C4'-P energy: -51.573 bonds (distance) P-C4' energy: -50.515 flat angles C4'-P-C4' energy: -60.888 flat angles P-C4'-P energy: -41.215 tors. eta vs tors. theta energy: -63.042 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: 6, replica: 4 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -881.409338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.409338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.809338 (E_RNA) where: Base-Base interactions energy: -519.560 where: short stacking energy: -220.544 Base-Backbone interact. energy: -0.599 local terms energy: -240.650517 where: bonds (distance) C4'-P energy: -40.040 bonds (distance) P-C4' energy: -56.495 flat angles C4'-P-C4' energy: -43.413 flat angles P-C4'-P energy: -44.380 tors. eta vs tors. theta energy: -56.322 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: 7, replica: 1 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -790.208706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.208706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.808706 (E_RNA) where: Base-Base interactions energy: -446.908 where: short stacking energy: -187.238 Base-Backbone interact. energy: -1.518 local terms energy: -219.381872 where: bonds (distance) C4'-P energy: -33.370 bonds (distance) P-C4' energy: -54.347 flat angles C4'-P-C4' energy: -49.029 flat angles P-C4'-P energy: -34.331 tors. eta vs tors. theta energy: -48.305 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: 8, replica: 2 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -844.793766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.793766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.793766 (E_RNA) where: Base-Base interactions energy: -480.094 where: short stacking energy: -213.746 Base-Backbone interact. energy: -1.315 local terms energy: -246.384955 where: bonds (distance) C4'-P energy: -49.075 bonds (distance) P-C4' energy: -48.686 flat angles C4'-P-C4' energy: -54.864 flat angles P-C4'-P energy: -39.248 tors. eta vs tors. theta energy: -54.512 Dist. restrs. and SS energy: -117.000 (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: 296 Temperature: 1.300000 Total energy: -709.496744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.496744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.896744 (E_RNA) where: Base-Base interactions energy: -384.759 where: short stacking energy: -156.908 Base-Backbone interact. energy: 0.161 local terms energy: -204.299210 where: bonds (distance) C4'-P energy: -45.065 bonds (distance) P-C4' energy: -35.473 flat angles C4'-P-C4' energy: -49.850 flat angles P-C4'-P energy: -37.375 tors. eta vs tors. theta energy: -36.537 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: 10, replica: 6 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -652.340071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.340071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.740071 (E_RNA) where: Base-Base interactions energy: -333.507 where: short stacking energy: -135.366 Base-Backbone interact. energy: 0.765 local terms energy: -207.998598 where: bonds (distance) C4'-P energy: -50.804 bonds (distance) P-C4' energy: -55.212 flat angles C4'-P-C4' energy: -50.662 flat angles P-C4'-P energy: -32.202 tors. eta vs tors. theta energy: -19.118 Dist. restrs. and SS energy: -111.600 (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: 297 Temperature: 0.900000 Total energy: -1018.011138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.011138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.011138 (E_RNA) where: Base-Base interactions energy: -616.121 where: short stacking energy: -262.676 Base-Backbone interact. energy: -0.895 local terms energy: -283.995330 where: bonds (distance) C4'-P energy: -48.558 bonds (distance) P-C4' energy: -57.517 flat angles C4'-P-C4' energy: -57.703 flat angles P-C4'-P energy: -44.277 tors. eta vs tors. theta energy: -75.940 Dist. restrs. and SS energy: -117.000 (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: 297 Temperature: 0.950000 Total energy: -1033.682225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.682225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.282225 (E_RNA) where: Base-Base interactions energy: -639.713 where: short stacking energy: -257.743 Base-Backbone interact. energy: -1.436 local terms energy: -270.133466 where: bonds (distance) C4'-P energy: -52.447 bonds (distance) P-C4' energy: -50.405 flat angles C4'-P-C4' energy: -56.508 flat angles P-C4'-P energy: -41.568 tors. eta vs tors. theta energy: -69.205 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: 3, replica: 7 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -1000.614267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.614267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.214267 (E_RNA) where: Base-Base interactions energy: -607.364 where: short stacking energy: -244.247 Base-Backbone interact. energy: -0.521 local terms energy: -270.329205 where: bonds (distance) C4'-P energy: -43.807 bonds (distance) P-C4' energy: -50.446 flat angles C4'-P-C4' energy: -61.069 flat angles P-C4'-P energy: -43.768 tors. eta vs tors. theta energy: -71.239 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: 4, replica: 3 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -978.599046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.599046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.199046 (E_RNA) where: Base-Base interactions energy: -600.059 where: short stacking energy: -229.608 Base-Backbone interact. energy: 4.392 local terms energy: -260.531801 where: bonds (distance) C4'-P energy: -52.745 bonds (distance) P-C4' energy: -59.982 flat angles C4'-P-C4' energy: -51.722 flat angles P-C4'-P energy: -34.576 tors. eta vs tors. theta energy: -61.506 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: 5, replica: 8 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -894.423798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.423798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.823798 (E_RNA) where: Base-Base interactions energy: -528.840 where: short stacking energy: -231.890 Base-Backbone interact. energy: -0.586 local terms energy: -244.398116 where: bonds (distance) C4'-P energy: -47.351 bonds (distance) P-C4' energy: -45.744 flat angles C4'-P-C4' energy: -54.141 flat angles P-C4'-P energy: -36.369 tors. eta vs tors. theta energy: -60.793 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: 6, replica: 4 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -854.989810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.989810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.989810 (E_RNA) where: Base-Base interactions energy: -504.753 where: short stacking energy: -228.283 Base-Backbone interact. energy: -0.139 local terms energy: -233.097356 where: bonds (distance) C4'-P energy: -37.822 bonds (distance) P-C4' energy: -50.666 flat angles C4'-P-C4' energy: -52.980 flat angles P-C4'-P energy: -28.298 tors. eta vs tors. theta energy: -63.332 Dist. restrs. and SS energy: -117.000 (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: 297 Temperature: 1.200000 Total energy: -780.131718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.131718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.731718 (E_RNA) where: Base-Base interactions energy: -428.435 where: short stacking energy: -179.102 Base-Backbone interact. energy: -0.530 local terms energy: -228.766572 where: bonds (distance) C4'-P energy: -55.071 bonds (distance) P-C4' energy: -42.763 flat angles C4'-P-C4' energy: -47.819 flat angles P-C4'-P energy: -38.238 tors. eta vs tors. theta energy: -44.875 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: 8, replica: 2 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -804.900511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.900511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.500511 (E_RNA) where: Base-Base interactions energy: -477.241 where: short stacking energy: -205.107 Base-Backbone interact. energy: -1.161 local terms energy: -204.098384 where: bonds (distance) C4'-P energy: -30.055 bonds (distance) P-C4' energy: -49.109 flat angles C4'-P-C4' energy: -46.909 flat angles P-C4'-P energy: -35.608 tors. eta vs tors. theta energy: -42.418 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: 9, replica: 5 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -701.414329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.414329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.614329 (E_RNA) where: Base-Base interactions energy: -374.885 where: short stacking energy: -172.547 Base-Backbone interact. energy: 2.543 local terms energy: -210.273040 where: bonds (distance) C4'-P energy: -54.581 bonds (distance) P-C4' energy: -45.222 flat angles C4'-P-C4' energy: -54.899 flat angles P-C4'-P energy: -19.404 tors. eta vs tors. theta energy: -36.167 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: 10, replica: 6 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -622.282739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.282739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.682739 (E_RNA) where: Base-Base interactions energy: -325.459 where: short stacking energy: -115.740 Base-Backbone interact. energy: 0.408 local terms energy: -185.631659 where: bonds (distance) C4'-P energy: -42.735 bonds (distance) P-C4' energy: -49.315 flat angles C4'-P-C4' energy: -44.340 flat angles P-C4'-P energy: -30.610 tors. eta vs tors. theta energy: -18.631 Dist. restrs. and SS energy: -111.600 (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: 10 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -1048.729810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.729810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.329810 (E_RNA) where: Base-Base interactions energy: -652.220 where: short stacking energy: -254.213 Base-Backbone interact. energy: 0.459 local terms energy: -274.568656 where: bonds (distance) C4'-P energy: -50.763 bonds (distance) P-C4' energy: -56.284 flat angles C4'-P-C4' energy: -53.341 flat angles P-C4'-P energy: -42.131 tors. eta vs tors. theta energy: -72.049 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: 2, replica: 9 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -1022.533675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.533675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.933675 (E_RNA) where: Base-Base interactions energy: -610.460 where: short stacking energy: -249.887 Base-Backbone interact. energy: -0.528 local terms energy: -290.945679 where: bonds (distance) C4'-P energy: -60.413 bonds (distance) P-C4' energy: -51.003 flat angles C4'-P-C4' energy: -64.157 flat angles P-C4'-P energy: -35.358 tors. eta vs tors. theta energy: -80.015 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: 3, replica: 3 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -1011.693159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.693159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.293159 (E_RNA) where: Base-Base interactions energy: -610.623 where: short stacking energy: -265.642 Base-Backbone interact. energy: -0.983 local terms energy: -277.686942 where: bonds (distance) C4'-P energy: -44.433 bonds (distance) P-C4' energy: -58.218 flat angles C4'-P-C4' energy: -59.024 flat angles P-C4'-P energy: -40.206 tors. eta vs tors. theta energy: -75.806 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: 4, replica: 7 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -950.128187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.128187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.728187 (E_RNA) where: Base-Base interactions energy: -582.726 where: short stacking energy: -242.409 Base-Backbone interact. energy: -0.837 local terms energy: -244.164524 where: bonds (distance) C4'-P energy: -46.411 bonds (distance) P-C4' energy: -56.981 flat angles C4'-P-C4' energy: -55.170 flat angles P-C4'-P energy: -24.289 tors. eta vs tors. theta energy: -61.315 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: 5, replica: 8 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -886.593293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.593293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.193293 (E_RNA) where: Base-Base interactions energy: -530.143 where: short stacking energy: -204.353 Base-Backbone interact. energy: -1.530 local terms energy: -232.519735 where: bonds (distance) C4'-P energy: -53.488 bonds (distance) P-C4' energy: -49.024 flat angles C4'-P-C4' energy: -45.025 flat angles P-C4'-P energy: -29.260 tors. eta vs tors. theta energy: -55.722 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: 6, replica: 4 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -881.798166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.798166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.198166 (E_RNA) where: Base-Base interactions energy: -516.225 where: short stacking energy: -204.051 Base-Backbone interact. energy: 0.118 local terms energy: -245.090853 where: bonds (distance) C4'-P energy: -38.837 bonds (distance) P-C4' energy: -56.640 flat angles C4'-P-C4' energy: -53.540 flat angles P-C4'-P energy: -36.628 tors. eta vs tors. theta energy: -59.447 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: 7, replica: 2 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -823.750084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.750084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.750084 (E_RNA) where: Base-Base interactions energy: -463.478 where: short stacking energy: -196.394 Base-Backbone interact. energy: -0.164 local terms energy: -243.108155 where: bonds (distance) C4'-P energy: -43.792 bonds (distance) P-C4' energy: -59.081 flat angles C4'-P-C4' energy: -49.510 flat angles P-C4'-P energy: -31.611 tors. eta vs tors. theta energy: -59.114 Dist. restrs. and SS energy: -117.000 (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: 298 Temperature: 1.250000 Total energy: -725.631957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.631957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.631957 (E_RNA) where: Base-Base interactions energy: -404.125 where: short stacking energy: -168.307 Base-Backbone interact. energy: 0.623 local terms energy: -205.130441 where: bonds (distance) C4'-P energy: -40.776 bonds (distance) P-C4' energy: -53.881 flat angles C4'-P-C4' energy: -47.909 flat angles P-C4'-P energy: -28.445 tors. eta vs tors. theta energy: -34.119 Dist. restrs. and SS energy: -117.000 (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: 298 Temperature: 1.300000 Total energy: -715.894831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.894831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.294831 (E_RNA) where: Base-Base interactions energy: -389.509 where: short stacking energy: -156.748 Base-Backbone interact. energy: -1.270 local terms energy: -204.516292 where: bonds (distance) C4'-P energy: -51.110 bonds (distance) P-C4' energy: -50.107 flat angles C4'-P-C4' energy: -43.154 flat angles P-C4'-P energy: -31.961 tors. eta vs tors. theta energy: -28.184 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: 10, replica: 6 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -636.565968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.565968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.165968 (E_RNA) where: Base-Base interactions energy: -335.905 where: short stacking energy: -139.783 Base-Backbone interact. energy: 0.657 local terms energy: -187.918136 where: bonds (distance) C4'-P energy: -42.971 bonds (distance) P-C4' energy: -41.877 flat angles C4'-P-C4' energy: -52.249 flat angles P-C4'-P energy: -30.628 tors. eta vs tors. theta energy: -20.193 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: 1, replica: 10 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -1039.517415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.517415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.117415 (E_RNA) where: Base-Base interactions energy: -644.103 where: short stacking energy: -256.106 Base-Backbone interact. energy: -0.533 local terms energy: -272.481533 where: bonds (distance) C4'-P energy: -55.403 bonds (distance) P-C4' energy: -57.141 flat angles C4'-P-C4' energy: -50.130 flat angles P-C4'-P energy: -35.697 tors. eta vs tors. theta energy: -74.109 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: 2, replica: 3 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -1044.205066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.205066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.805066 (E_RNA) where: Base-Base interactions energy: -627.801 where: short stacking energy: -261.504 Base-Backbone interact. energy: -0.896 local terms energy: -293.108107 where: bonds (distance) C4'-P energy: -55.239 bonds (distance) P-C4' energy: -55.506 flat angles C4'-P-C4' energy: -62.626 flat angles P-C4'-P energy: -46.010 tors. eta vs tors. theta energy: -73.726 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: 3, replica: 9 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -1015.915233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.915233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.515233 (E_RNA) where: Base-Base interactions energy: -610.503 where: short stacking energy: -252.298 Base-Backbone interact. energy: -0.603 local terms energy: -282.408959 where: bonds (distance) C4'-P energy: -63.274 bonds (distance) P-C4' energy: -46.334 flat angles C4'-P-C4' energy: -60.635 flat angles P-C4'-P energy: -36.451 tors. eta vs tors. theta energy: -75.715 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: 4, replica: 7 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -971.743469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.743469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.143469 (E_RNA) where: Base-Base interactions energy: -573.806 where: short stacking energy: -235.374 Base-Backbone interact. energy: -1.081 local terms energy: -276.256897 where: bonds (distance) C4'-P energy: -52.335 bonds (distance) P-C4' energy: -48.084 flat angles C4'-P-C4' energy: -64.768 flat angles P-C4'-P energy: -39.606 tors. eta vs tors. theta energy: -71.464 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: 5, replica: 8 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -928.675090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.675090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.275090 (E_RNA) where: Base-Base interactions energy: -565.572 where: short stacking energy: -243.700 Base-Backbone interact. energy: 7.037 local terms energy: -247.739726 where: bonds (distance) C4'-P energy: -49.033 bonds (distance) P-C4' energy: -42.413 flat angles C4'-P-C4' energy: -50.287 flat angles P-C4'-P energy: -33.886 tors. eta vs tors. theta energy: -72.120 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: 6, replica: 4 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -886.688756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.688756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.088756 (E_RNA) where: Base-Base interactions energy: -514.148 where: short stacking energy: -199.624 Base-Backbone interact. energy: -1.229 local terms energy: -250.711631 where: bonds (distance) C4'-P energy: -51.951 bonds (distance) P-C4' energy: -58.778 flat angles C4'-P-C4' energy: -54.251 flat angles P-C4'-P energy: -34.662 tors. eta vs tors. theta energy: -51.069 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: 7, replica: 2 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -797.184428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.184428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.184428 (E_RNA) where: Base-Base interactions energy: -457.659 where: short stacking energy: -196.234 Base-Backbone interact. energy: -0.376 local terms energy: -222.149121 where: bonds (distance) C4'-P energy: -55.852 bonds (distance) P-C4' energy: -48.266 flat angles C4'-P-C4' energy: -40.827 flat angles P-C4'-P energy: -30.388 tors. eta vs tors. theta energy: -46.816 Dist. restrs. and SS energy: -117.000 (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: 299 Temperature: 1.250000 Total energy: -740.255939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.255939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.855939 (E_RNA) where: Base-Base interactions energy: -393.257 where: short stacking energy: -165.887 Base-Backbone interact. energy: -0.147 local terms energy: -224.451492 where: bonds (distance) C4'-P energy: -51.049 bonds (distance) P-C4' energy: -38.460 flat angles C4'-P-C4' energy: -61.846 flat angles P-C4'-P energy: -37.003 tors. eta vs tors. theta energy: -36.093 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: 9, replica: 5 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -735.750321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.750321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.350321 (E_RNA) where: Base-Base interactions energy: -409.114 where: short stacking energy: -170.478 Base-Backbone interact. energy: -1.621 local terms energy: -220.616088 where: bonds (distance) C4'-P energy: -44.078 bonds (distance) P-C4' energy: -57.086 flat angles C4'-P-C4' energy: -47.873 flat angles P-C4'-P energy: -33.951 tors. eta vs tors. theta energy: -37.627 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: 6 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -630.845888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.845888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.645888 (E_RNA) where: Base-Base interactions energy: -318.833 where: short stacking energy: -143.088 Base-Backbone interact. energy: -0.537 local terms energy: -205.275841 where: bonds (distance) C4'-P energy: -42.069 bonds (distance) P-C4' energy: -56.928 flat angles C4'-P-C4' energy: -47.751 flat angles P-C4'-P energy: -26.751 tors. eta vs tors. theta energy: -31.777 Dist. restrs. and SS energy: -106.200 (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: 300 Temperature: 0.900000 Total energy: -1063.203424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.203424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.603424 (E_RNA) where: Base-Base interactions energy: -644.308 where: short stacking energy: -270.567 Base-Backbone interact. energy: -0.806 local terms energy: -297.489439 where: bonds (distance) C4'-P energy: -56.992 bonds (distance) P-C4' energy: -49.023 flat angles C4'-P-C4' energy: -63.473 flat angles P-C4'-P energy: -45.651 tors. eta vs tors. theta energy: -82.351 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: 2, replica: 10 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -1032.847679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.847679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.247679 (E_RNA) where: Base-Base interactions energy: -636.016 where: short stacking energy: -253.759 Base-Backbone interact. energy: -0.307 local terms energy: -275.925074 where: bonds (distance) C4'-P energy: -47.440 bonds (distance) P-C4' energy: -48.975 flat angles C4'-P-C4' energy: -55.165 flat angles P-C4'-P energy: -48.066 tors. eta vs tors. theta energy: -76.280 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: 3, replica: 9 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -1006.069358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.069358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.269358 (E_RNA) where: Base-Base interactions energy: -598.490 where: short stacking energy: -251.214 Base-Backbone interact. energy: -2.003 local terms energy: -286.776587 where: bonds (distance) C4'-P energy: -48.552 bonds (distance) P-C4' energy: -53.239 flat angles C4'-P-C4' energy: -58.741 flat angles P-C4'-P energy: -45.430 tors. eta vs tors. theta energy: -80.814 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: 4, replica: 7 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -959.403918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.403918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.003918 (E_RNA) where: Base-Base interactions energy: -563.943 where: short stacking energy: -236.461 Base-Backbone interact. energy: -2.660 local terms energy: -270.400947 where: bonds (distance) C4'-P energy: -42.412 bonds (distance) P-C4' energy: -54.626 flat angles C4'-P-C4' energy: -57.461 flat angles P-C4'-P energy: -44.489 tors. eta vs tors. theta energy: -71.413 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: 5, replica: 4 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -890.148219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.148219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.548219 (E_RNA) where: Base-Base interactions energy: -516.625 where: short stacking energy: -210.194 Base-Backbone interact. energy: -0.308 local terms energy: -252.614908 where: bonds (distance) C4'-P energy: -53.574 bonds (distance) P-C4' energy: -53.022 flat angles C4'-P-C4' energy: -53.901 flat angles P-C4'-P energy: -40.067 tors. eta vs tors. theta energy: -52.051 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: 6, replica: 8 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -916.729268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.729268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.329268 (E_RNA) where: Base-Base interactions energy: -527.858 where: short stacking energy: -242.409 Base-Backbone interact. energy: -0.708 local terms energy: -265.763226 where: bonds (distance) C4'-P energy: -37.417 bonds (distance) P-C4' energy: -57.416 flat angles C4'-P-C4' energy: -60.601 flat angles P-C4'-P energy: -36.692 tors. eta vs tors. theta energy: -73.637 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: 7, replica: 2 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -774.164496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.164496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.764496 (E_RNA) where: Base-Base interactions energy: -437.026 where: short stacking energy: -190.150 Base-Backbone interact. energy: 1.947 local terms energy: -216.685480 where: bonds (distance) C4'-P energy: -50.876 bonds (distance) P-C4' energy: -45.398 flat angles C4'-P-C4' energy: -48.780 flat angles P-C4'-P energy: -29.790 tors. eta vs tors. theta energy: -41.842 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: 8, replica: 1 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -737.212432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.212432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.212432 (E_RNA) where: Base-Base interactions energy: -403.194 where: short stacking energy: -179.112 Base-Backbone interact. energy: 6.389 local terms energy: -223.407034 where: bonds (distance) C4'-P energy: -44.173 bonds (distance) P-C4' energy: -53.850 flat angles C4'-P-C4' energy: -49.694 flat angles P-C4'-P energy: -34.909 tors. eta vs tors. theta energy: -40.780 Dist. restrs. and SS energy: -117.000 (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: 300 Temperature: 1.300000 Total energy: -681.783693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.783693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.783693 (E_RNA) where: Base-Base interactions energy: -381.048 where: short stacking energy: -173.085 Base-Backbone interact. energy: 4.996 local terms energy: -188.731582 where: bonds (distance) C4'-P energy: -45.094 bonds (distance) P-C4' energy: -39.412 flat angles C4'-P-C4' energy: -38.032 flat angles P-C4'-P energy: -35.413 tors. eta vs tors. theta energy: -30.781 Dist. restrs. and SS energy: -117.000 (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: 300 Temperature: 1.350000 Total energy: -681.259397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.259397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.659397 (E_RNA) where: Base-Base interactions energy: -391.030 where: short stacking energy: -163.699 Base-Backbone interact. energy: 1.367 local terms energy: -179.996950 where: bonds (distance) C4'-P energy: -48.249 bonds (distance) P-C4' energy: -30.523 flat angles C4'-P-C4' energy: -43.894 flat angles P-C4'-P energy: -26.473 tors. eta vs tors. theta energy: -30.858 Dist. restrs. and SS energy: -111.600 (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: 301 Temperature: 0.900000 Total energy: -1044.913222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.913222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.313222 (E_RNA) where: Base-Base interactions energy: -642.907 where: short stacking energy: -267.794 Base-Backbone interact. energy: -0.118 local terms energy: -281.288173 where: bonds (distance) C4'-P energy: -45.606 bonds (distance) P-C4' energy: -56.188 flat angles C4'-P-C4' energy: -60.651 flat angles P-C4'-P energy: -42.992 tors. eta vs tors. theta energy: -75.851 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: 2, replica: 10 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -1038.347060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.347060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.747060 (E_RNA) where: Base-Base interactions energy: -639.490 where: short stacking energy: -282.979 Base-Backbone interact. energy: -0.084 local terms energy: -278.173483 where: bonds (distance) C4'-P energy: -54.081 bonds (distance) P-C4' energy: -52.780 flat angles C4'-P-C4' energy: -58.581 flat angles P-C4'-P energy: -36.929 tors. eta vs tors. theta energy: -75.803 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: 3, replica: 9 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -989.542621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.542621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.142621 (E_RNA) where: Base-Base interactions energy: -588.737 where: short stacking energy: -234.020 Base-Backbone interact. energy: -1.471 local terms energy: -276.934548 where: bonds (distance) C4'-P energy: -40.657 bonds (distance) P-C4' energy: -58.599 flat angles C4'-P-C4' energy: -64.319 flat angles P-C4'-P energy: -41.364 tors. eta vs tors. theta energy: -71.995 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: 4, replica: 7 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -964.428793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.428793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.028793 (E_RNA) where: Base-Base interactions energy: -591.801 where: short stacking energy: -236.945 Base-Backbone interact. energy: -0.694 local terms energy: -249.533738 where: bonds (distance) C4'-P energy: -42.512 bonds (distance) P-C4' energy: -51.791 flat angles C4'-P-C4' energy: -51.157 flat angles P-C4'-P energy: -34.356 tors. eta vs tors. theta energy: -69.718 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: 5, replica: 4 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -867.962386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.962386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.362386 (E_RNA) where: Base-Base interactions energy: -518.433 where: short stacking energy: -200.936 Base-Backbone interact. energy: -0.863 local terms energy: -228.066524 where: bonds (distance) C4'-P energy: -50.323 bonds (distance) P-C4' energy: -43.360 flat angles C4'-P-C4' energy: -47.660 flat angles P-C4'-P energy: -39.923 tors. eta vs tors. theta energy: -46.800 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: 6, replica: 8 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -884.288493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.288493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.688493 (E_RNA) where: Base-Base interactions energy: -525.311 where: short stacking energy: -211.126 Base-Backbone interact. energy: -1.570 local terms energy: -236.807482 where: bonds (distance) C4'-P energy: -45.414 bonds (distance) P-C4' energy: -47.430 flat angles C4'-P-C4' energy: -48.668 flat angles P-C4'-P energy: -35.214 tors. eta vs tors. theta energy: -60.082 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: 7, replica: 2 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -824.710867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.710867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.310867 (E_RNA) where: Base-Base interactions energy: -466.505 where: short stacking energy: -196.430 Base-Backbone interact. energy: 0.273 local terms energy: -236.078108 where: bonds (distance) C4'-P energy: -49.115 bonds (distance) P-C4' energy: -46.433 flat angles C4'-P-C4' energy: -52.960 flat angles P-C4'-P energy: -38.202 tors. eta vs tors. theta energy: -49.368 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: 8, replica: 1 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -728.191634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.191634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.391634 (E_RNA) where: Base-Base interactions energy: -383.254 where: short stacking energy: -155.322 Base-Backbone interact. energy: 0.031 local terms energy: -226.169436 where: bonds (distance) C4'-P energy: -46.261 bonds (distance) P-C4' energy: -47.235 flat angles C4'-P-C4' energy: -60.649 flat angles P-C4'-P energy: -36.001 tors. eta vs tors. theta energy: -36.024 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: 9, replica: 6 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -694.041739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.041739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.441739 (E_RNA) where: Base-Base interactions energy: -365.107 where: short stacking energy: -154.945 Base-Backbone interact. energy: -1.253 local terms energy: -207.082038 where: bonds (distance) C4'-P energy: -47.325 bonds (distance) P-C4' energy: -50.063 flat angles C4'-P-C4' energy: -41.118 flat angles P-C4'-P energy: -32.291 tors. eta vs tors. theta energy: -36.286 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: 10, replica: 5 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -659.526293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.526293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.726293 (E_RNA) where: Base-Base interactions energy: -361.227 where: short stacking energy: -145.218 Base-Backbone interact. energy: -1.087 local terms energy: -196.411463 where: bonds (distance) C4'-P energy: -38.271 bonds (distance) P-C4' energy: -48.016 flat angles C4'-P-C4' energy: -43.514 flat angles P-C4'-P energy: -35.266 tors. eta vs tors. theta energy: -31.344 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: 1, replica: 10 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -1050.028489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.028489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.428489 (E_RNA) where: Base-Base interactions energy: -649.995 where: short stacking energy: -278.339 Base-Backbone interact. energy: 2.021 local terms energy: -281.454592 where: bonds (distance) C4'-P energy: -51.922 bonds (distance) P-C4' energy: -51.108 flat angles C4'-P-C4' energy: -64.120 flat angles P-C4'-P energy: -42.256 tors. eta vs tors. theta energy: -72.049 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: 2, replica: 3 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -1017.410228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.410228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.010228 (E_RNA) where: Base-Base interactions energy: -630.143 where: short stacking energy: -251.874 Base-Backbone interact. energy: -0.161 local terms energy: -264.705987 where: bonds (distance) C4'-P energy: -64.178 bonds (distance) P-C4' energy: -42.692 flat angles C4'-P-C4' energy: -61.427 flat angles P-C4'-P energy: -23.927 tors. eta vs tors. theta energy: -72.483 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: 3, replica: 9 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -1007.292755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.292755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.492755 (E_RNA) where: Base-Base interactions energy: -600.540 where: short stacking energy: -249.829 Base-Backbone interact. energy: -1.736 local terms energy: -286.216964 where: bonds (distance) C4'-P energy: -49.997 bonds (distance) P-C4' energy: -52.292 flat angles C4'-P-C4' energy: -62.246 flat angles P-C4'-P energy: -39.884 tors. eta vs tors. theta energy: -81.798 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: 4, replica: 7 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -962.489691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.489691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.889691 (E_RNA) where: Base-Base interactions energy: -585.216 where: short stacking energy: -244.892 Base-Backbone interact. energy: -1.073 local terms energy: -255.601191 where: bonds (distance) C4'-P energy: -42.454 bonds (distance) P-C4' energy: -52.518 flat angles C4'-P-C4' energy: -48.605 flat angles P-C4'-P energy: -39.999 tors. eta vs tors. theta energy: -72.025 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: 5, replica: 8 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -932.222816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.222816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.222816 (E_RNA) where: Base-Base interactions energy: -560.697 where: short stacking energy: -237.734 Base-Backbone interact. energy: -1.258 local terms energy: -253.268039 where: bonds (distance) C4'-P energy: -54.524 bonds (distance) P-C4' energy: -47.926 flat angles C4'-P-C4' energy: -53.683 flat angles P-C4'-P energy: -33.679 tors. eta vs tors. theta energy: -63.456 Dist. restrs. and SS energy: -117.000 (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: 302 Temperature: 1.150000 Total energy: -866.511739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.511739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.111739 (E_RNA) where: Base-Base interactions energy: -484.348 where: short stacking energy: -202.373 Base-Backbone interact. energy: -0.553 local terms energy: -259.210523 where: bonds (distance) C4'-P energy: -56.182 bonds (distance) P-C4' energy: -59.535 flat angles C4'-P-C4' energy: -57.279 flat angles P-C4'-P energy: -32.957 tors. eta vs tors. theta energy: -53.258 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: 7, replica: 2 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -815.161068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.161068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.161068 (E_RNA) where: Base-Base interactions energy: -463.095 where: short stacking energy: -202.858 Base-Backbone interact. energy: -0.954 local terms energy: -234.112625 where: bonds (distance) C4'-P energy: -33.643 bonds (distance) P-C4' energy: -58.115 flat angles C4'-P-C4' energy: -48.998 flat angles P-C4'-P energy: -36.409 tors. eta vs tors. theta energy: -56.948 Dist. restrs. and SS energy: -117.000 (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: 302 Temperature: 1.250000 Total energy: -748.148992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.148992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.148992 (E_RNA) where: Base-Base interactions energy: -427.776 where: short stacking energy: -180.742 Base-Backbone interact. energy: 0.723 local terms energy: -204.095610 where: bonds (distance) C4'-P energy: -35.669 bonds (distance) P-C4' energy: -50.474 flat angles C4'-P-C4' energy: -37.099 flat angles P-C4'-P energy: -41.816 tors. eta vs tors. theta energy: -39.038 Dist. restrs. and SS energy: -117.000 (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: 302 Temperature: 1.300000 Total energy: -677.230917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.230917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.430917 (E_RNA) where: Base-Base interactions energy: -369.221 where: short stacking energy: -157.353 Base-Backbone interact. energy: 1.724 local terms energy: -199.934035 where: bonds (distance) C4'-P energy: -48.079 bonds (distance) P-C4' energy: -45.404 flat angles C4'-P-C4' energy: -43.659 flat angles P-C4'-P energy: -26.055 tors. eta vs tors. theta energy: -36.736 Dist. restrs. and SS energy: -109.800 (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: 302 Temperature: 1.350000 Total energy: -651.026096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.026096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.426096 (E_RNA) where: Base-Base interactions energy: -355.164 where: short stacking energy: -138.395 Base-Backbone interact. energy: -2.865 local terms energy: -181.397116 where: bonds (distance) C4'-P energy: -39.516 bonds (distance) P-C4' energy: -48.048 flat angles C4'-P-C4' energy: -43.268 flat angles P-C4'-P energy: -24.265 tors. eta vs tors. theta energy: -26.300 Dist. restrs. and SS energy: -111.600 (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: 10 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -1049.249183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.249183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.649183 (E_RNA) where: Base-Base interactions energy: -629.465 where: short stacking energy: -260.118 Base-Backbone interact. energy: -0.003 local terms energy: -299.180898 where: bonds (distance) C4'-P energy: -64.530 bonds (distance) P-C4' energy: -55.469 flat angles C4'-P-C4' energy: -62.076 flat angles P-C4'-P energy: -44.102 tors. eta vs tors. theta energy: -73.004 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: 2, replica: 9 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -1020.870636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.870636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.270636 (E_RNA) where: Base-Base interactions energy: -618.069 where: short stacking energy: -254.721 Base-Backbone interact. energy: -0.203 local terms energy: -281.998501 where: bonds (distance) C4'-P energy: -50.115 bonds (distance) P-C4' energy: -57.888 flat angles C4'-P-C4' energy: -59.356 flat angles P-C4'-P energy: -37.590 tors. eta vs tors. theta energy: -77.049 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: 3, replica: 3 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -996.963977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.963977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.363977 (E_RNA) where: Base-Base interactions energy: -600.203 where: short stacking energy: -254.335 Base-Backbone interact. energy: -2.808 local terms energy: -273.352875 where: bonds (distance) C4'-P energy: -45.123 bonds (distance) P-C4' energy: -56.833 flat angles C4'-P-C4' energy: -62.310 flat angles P-C4'-P energy: -35.202 tors. eta vs tors. theta energy: -73.885 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: 4, replica: 7 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -943.331565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.331565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.931565 (E_RNA) where: Base-Base interactions energy: -564.922 where: short stacking energy: -222.770 Base-Backbone interact. energy: -2.182 local terms energy: -253.828290 where: bonds (distance) C4'-P energy: -56.162 bonds (distance) P-C4' energy: -45.826 flat angles C4'-P-C4' energy: -60.638 flat angles P-C4'-P energy: -36.021 tors. eta vs tors. theta energy: -55.182 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: 5, replica: 8 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -915.058004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.058004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.658004 (E_RNA) where: Base-Base interactions energy: -548.563 where: short stacking energy: -226.466 Base-Backbone interact. energy: -1.107 local terms energy: -242.987831 where: bonds (distance) C4'-P energy: -45.637 bonds (distance) P-C4' energy: -43.851 flat angles C4'-P-C4' energy: -55.547 flat angles P-C4'-P energy: -35.049 tors. eta vs tors. theta energy: -62.904 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: 6, replica: 4 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -886.537233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.537233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.137233 (E_RNA) where: Base-Base interactions energy: -529.730 where: short stacking energy: -221.259 Base-Backbone interact. energy: -0.690 local terms energy: -233.717248 where: bonds (distance) C4'-P energy: -43.866 bonds (distance) P-C4' energy: -54.496 flat angles C4'-P-C4' energy: -48.019 flat angles P-C4'-P energy: -34.033 tors. eta vs tors. theta energy: -53.303 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: 7, replica: 2 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -835.079400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.079400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.679400 (E_RNA) where: Base-Base interactions energy: -487.049 where: short stacking energy: -194.821 Base-Backbone interact. energy: -1.564 local terms energy: -224.066413 where: bonds (distance) C4'-P energy: -36.300 bonds (distance) P-C4' energy: -49.431 flat angles C4'-P-C4' energy: -52.553 flat angles P-C4'-P energy: -38.388 tors. eta vs tors. theta energy: -47.394 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: 8, replica: 1 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -752.526360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.526360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.726360 (E_RNA) where: Base-Base interactions energy: -418.415 where: short stacking energy: -184.655 Base-Backbone interact. energy: 1.117 local terms energy: -216.428033 where: bonds (distance) C4'-P energy: -45.292 bonds (distance) P-C4' energy: -45.911 flat angles C4'-P-C4' energy: -47.100 flat angles P-C4'-P energy: -37.243 tors. eta vs tors. theta energy: -40.882 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: 9, replica: 5 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -693.161458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.161458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.361458 (E_RNA) where: Base-Base interactions energy: -372.246 where: short stacking energy: -150.280 Base-Backbone interact. energy: -0.436 local terms energy: -201.679293 where: bonds (distance) C4'-P energy: -49.138 bonds (distance) P-C4' energy: -52.449 flat angles C4'-P-C4' energy: -43.948 flat angles P-C4'-P energy: -29.993 tors. eta vs tors. theta energy: -26.151 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: 10, replica: 6 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -665.085505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.085505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.885505 (E_RNA) where: Base-Base interactions energy: -346.208 where: short stacking energy: -146.143 Base-Backbone interact. energy: -0.278 local terms energy: -203.399699 where: bonds (distance) C4'-P energy: -47.614 bonds (distance) P-C4' energy: -43.493 flat angles C4'-P-C4' energy: -44.155 flat angles P-C4'-P energy: -38.505 tors. eta vs tors. theta energy: -29.633 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: 304 Temperature: 0.900000 Total energy: -1046.064819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.064819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.664819 (E_RNA) where: Base-Base interactions energy: -634.485 where: short stacking energy: -252.375 Base-Backbone interact. energy: 0.446 local terms energy: -289.625286 where: bonds (distance) C4'-P energy: -57.479 bonds (distance) P-C4' energy: -62.634 flat angles C4'-P-C4' energy: -61.617 flat angles P-C4'-P energy: -41.067 tors. eta vs tors. theta energy: -66.828 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: 2, replica: 10 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -1037.851364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.851364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.251364 (E_RNA) where: Base-Base interactions energy: -635.234 where: short stacking energy: -258.739 Base-Backbone interact. energy: -0.969 local terms energy: -281.048394 where: bonds (distance) C4'-P energy: -62.986 bonds (distance) P-C4' energy: -54.877 flat angles C4'-P-C4' energy: -56.156 flat angles P-C4'-P energy: -31.998 tors. eta vs tors. theta energy: -75.031 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: 3, replica: 7 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -981.042576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.042576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.442576 (E_RNA) where: Base-Base interactions energy: -592.770 where: short stacking energy: -238.085 Base-Backbone interact. energy: -1.065 local terms energy: -266.608189 where: bonds (distance) C4'-P energy: -59.470 bonds (distance) P-C4' energy: -53.939 flat angles C4'-P-C4' energy: -50.254 flat angles P-C4'-P energy: -36.940 tors. eta vs tors. theta energy: -66.004 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: 4, replica: 3 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -999.742101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.742101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.342101 (E_RNA) where: Base-Base interactions energy: -596.599 where: short stacking energy: -244.309 Base-Backbone interact. energy: -0.033 local terms energy: -280.709592 where: bonds (distance) C4'-P energy: -49.892 bonds (distance) P-C4' energy: -53.863 flat angles C4'-P-C4' energy: -61.073 flat angles P-C4'-P energy: -37.335 tors. eta vs tors. theta energy: -78.547 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: 5, replica: 8 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -909.913153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.913153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.513153 (E_RNA) where: Base-Base interactions energy: -555.526 where: short stacking energy: -224.236 Base-Backbone interact. energy: 0.596 local terms energy: -232.584010 where: bonds (distance) C4'-P energy: -40.465 bonds (distance) P-C4' energy: -39.298 flat angles C4'-P-C4' energy: -58.620 flat angles P-C4'-P energy: -30.656 tors. eta vs tors. theta energy: -63.545 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: 6, replica: 4 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -870.157623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.157623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.557623 (E_RNA) where: Base-Base interactions energy: -503.611 where: short stacking energy: -204.082 Base-Backbone interact. energy: -0.908 local terms energy: -245.038365 where: bonds (distance) C4'-P energy: -38.237 bonds (distance) P-C4' energy: -48.894 flat angles C4'-P-C4' energy: -64.723 flat angles P-C4'-P energy: -42.306 tors. eta vs tors. theta energy: -50.877 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: 7, replica: 2 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -830.375222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.375222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.975222 (E_RNA) where: Base-Base interactions energy: -471.702 where: short stacking energy: -193.750 Base-Backbone interact. energy: 2.333 local terms energy: -238.606209 where: bonds (distance) C4'-P energy: -55.719 bonds (distance) P-C4' energy: -52.490 flat angles C4'-P-C4' energy: -50.014 flat angles P-C4'-P energy: -34.857 tors. eta vs tors. theta energy: -45.527 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: 8, replica: 1 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -741.269499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.269499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.869499 (E_RNA) where: Base-Base interactions energy: -415.127 where: short stacking energy: -178.193 Base-Backbone interact. energy: -0.083 local terms energy: -203.659342 where: bonds (distance) C4'-P energy: -51.738 bonds (distance) P-C4' energy: -35.410 flat angles C4'-P-C4' energy: -37.775 flat angles P-C4'-P energy: -29.020 tors. eta vs tors. theta energy: -49.716 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: 9, replica: 5 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -701.725391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.725391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.925391 (E_RNA) where: Base-Base interactions energy: -406.550 where: short stacking energy: -176.269 Base-Backbone interact. energy: -0.389 local terms energy: -175.986796 where: bonds (distance) C4'-P energy: -37.982 bonds (distance) P-C4' energy: -38.234 flat angles C4'-P-C4' energy: -43.177 flat angles P-C4'-P energy: -21.614 tors. eta vs tors. theta energy: -34.980 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: 10, replica: 6 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -654.145326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.145326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.345326 (E_RNA) where: Base-Base interactions energy: -364.657 where: short stacking energy: -162.694 Base-Backbone interact. energy: 3.277 local terms energy: -173.965232 where: bonds (distance) C4'-P energy: -32.890 bonds (distance) P-C4' energy: -39.611 flat angles C4'-P-C4' energy: -43.782 flat angles P-C4'-P energy: -30.674 tors. eta vs tors. theta energy: -27.008 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: 1, replica: 9 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -1058.206015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.206015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.806015 (E_RNA) where: Base-Base interactions energy: -654.210 where: short stacking energy: -264.908 Base-Backbone interact. energy: -0.830 local terms energy: -280.766647 where: bonds (distance) C4'-P energy: -48.323 bonds (distance) P-C4' energy: -56.842 flat angles C4'-P-C4' energy: -55.572 flat angles P-C4'-P energy: -38.784 tors. eta vs tors. theta energy: -81.245 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: 2, replica: 10 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -1023.301889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.301889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.901889 (E_RNA) where: Base-Base interactions energy: -617.506 where: short stacking energy: -258.640 Base-Backbone interact. energy: -0.537 local terms energy: -282.859057 where: bonds (distance) C4'-P energy: -53.241 bonds (distance) P-C4' energy: -62.909 flat angles C4'-P-C4' energy: -60.293 flat angles P-C4'-P energy: -34.956 tors. eta vs tors. theta energy: -71.460 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: 3, replica: 7 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -980.630195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.630195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.230195 (E_RNA) where: Base-Base interactions energy: -586.915 where: short stacking energy: -245.601 Base-Backbone interact. energy: -1.513 local terms energy: -269.802461 where: bonds (distance) C4'-P energy: -49.149 bonds (distance) P-C4' energy: -56.201 flat angles C4'-P-C4' energy: -50.130 flat angles P-C4'-P energy: -40.491 tors. eta vs tors. theta energy: -73.832 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: 4, replica: 3 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -984.359365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.359365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.759365 (E_RNA) where: Base-Base interactions energy: -601.185 where: short stacking energy: -249.720 Base-Backbone interact. energy: 1.898 local terms energy: -264.471881 where: bonds (distance) C4'-P energy: -46.708 bonds (distance) P-C4' energy: -49.593 flat angles C4'-P-C4' energy: -55.317 flat angles P-C4'-P energy: -40.059 tors. eta vs tors. theta energy: -72.796 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: 5, replica: 8 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -913.233350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.233350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.633350 (E_RNA) where: Base-Base interactions energy: -556.526 where: short stacking energy: -219.006 Base-Backbone interact. energy: 0.013 local terms energy: -236.119927 where: bonds (distance) C4'-P energy: -51.967 bonds (distance) P-C4' energy: -48.326 flat angles C4'-P-C4' energy: -51.365 flat angles P-C4'-P energy: -32.877 tors. eta vs tors. theta energy: -51.585 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: 6, replica: 2 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -869.492815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.492815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.092815 (E_RNA) where: Base-Base interactions energy: -515.616 where: short stacking energy: -206.132 Base-Backbone interact. energy: -0.067 local terms energy: -231.409630 where: bonds (distance) C4'-P energy: -39.004 bonds (distance) P-C4' energy: -47.745 flat angles C4'-P-C4' energy: -56.017 flat angles P-C4'-P energy: -31.265 tors. eta vs tors. theta energy: -57.379 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: 7, replica: 4 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -832.305126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.305126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.505126 (E_RNA) where: Base-Base interactions energy: -480.429 where: short stacking energy: -194.648 Base-Backbone interact. energy: -0.350 local terms energy: -232.726465 where: bonds (distance) C4'-P energy: -49.852 bonds (distance) P-C4' energy: -45.656 flat angles C4'-P-C4' energy: -48.822 flat angles P-C4'-P energy: -29.164 tors. eta vs tors. theta energy: -59.232 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: 5 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -717.682643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.682643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.082643 (E_RNA) where: Base-Base interactions energy: -403.445 where: short stacking energy: -155.666 Base-Backbone interact. energy: -0.734 local terms energy: -192.903608 where: bonds (distance) C4'-P energy: -44.184 bonds (distance) P-C4' energy: -49.990 flat angles C4'-P-C4' energy: -50.349 flat angles P-C4'-P energy: -26.301 tors. eta vs tors. theta energy: -22.078 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: 9, replica: 1 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -712.060417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.060417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.460417 (E_RNA) where: Base-Base interactions energy: -404.185 where: short stacking energy: -146.598 Base-Backbone interact. energy: -0.652 local terms energy: -186.623634 where: bonds (distance) C4'-P energy: -42.214 bonds (distance) P-C4' energy: -45.270 flat angles C4'-P-C4' energy: -49.260 flat angles P-C4'-P energy: -23.683 tors. eta vs tors. theta energy: -26.197 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: 10, replica: 6 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -647.773282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.773282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.373282 (E_RNA) where: Base-Base interactions energy: -349.207 where: short stacking energy: -155.784 Base-Backbone interact. energy: 7.124 local terms energy: -192.289383 where: bonds (distance) C4'-P energy: -43.592 bonds (distance) P-C4' energy: -51.936 flat angles C4'-P-C4' energy: -39.247 flat angles P-C4'-P energy: -26.241 tors. eta vs tors. theta energy: -31.274 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: 1, replica: 10 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -1063.761494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.761494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.361494 (E_RNA) where: Base-Base interactions energy: -647.487 where: short stacking energy: -272.530 Base-Backbone interact. energy: -1.866 local terms energy: -292.009028 where: bonds (distance) C4'-P energy: -59.274 bonds (distance) P-C4' energy: -56.088 flat angles C4'-P-C4' energy: -55.658 flat angles P-C4'-P energy: -38.840 tors. eta vs tors. theta energy: -82.149 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: 2, replica: 9 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -1021.938296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.938296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.338296 (E_RNA) where: Base-Base interactions energy: -629.632 where: short stacking energy: -276.775 Base-Backbone interact. energy: -0.369 local terms energy: -271.336926 where: bonds (distance) C4'-P energy: -44.658 bonds (distance) P-C4' energy: -42.452 flat angles C4'-P-C4' energy: -62.778 flat angles P-C4'-P energy: -43.648 tors. eta vs tors. theta energy: -77.800 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: 3, replica: 7 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -961.033711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.033711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.633711 (E_RNA) where: Base-Base interactions energy: -569.184 where: short stacking energy: -254.735 Base-Backbone interact. energy: -0.757 local terms energy: -268.692859 where: bonds (distance) C4'-P energy: -49.134 bonds (distance) P-C4' energy: -48.379 flat angles C4'-P-C4' energy: -59.228 flat angles P-C4'-P energy: -33.643 tors. eta vs tors. theta energy: -78.309 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: 4, replica: 3 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -972.380734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.380734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.980734 (E_RNA) where: Base-Base interactions energy: -602.403 where: short stacking energy: -247.273 Base-Backbone interact. energy: -1.035 local terms energy: -246.542694 where: bonds (distance) C4'-P energy: -38.728 bonds (distance) P-C4' energy: -56.988 flat angles C4'-P-C4' energy: -54.126 flat angles P-C4'-P energy: -30.893 tors. eta vs tors. theta energy: -65.808 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: 5, replica: 2 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -907.114479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.114479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.714479 (E_RNA) where: Base-Base interactions energy: -538.842 where: short stacking energy: -235.558 Base-Backbone interact. energy: 0.262 local terms energy: -246.134813 where: bonds (distance) C4'-P energy: -34.647 bonds (distance) P-C4' energy: -55.103 flat angles C4'-P-C4' energy: -52.775 flat angles P-C4'-P energy: -41.173 tors. eta vs tors. theta energy: -62.437 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: 6, replica: 8 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -901.337387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.337387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.937387 (E_RNA) where: Base-Base interactions energy: -546.413 where: short stacking energy: -221.609 Base-Backbone interact. energy: 1.016 local terms energy: -233.540536 where: bonds (distance) C4'-P energy: -42.698 bonds (distance) P-C4' energy: -52.672 flat angles C4'-P-C4' energy: -49.494 flat angles P-C4'-P energy: -31.658 tors. eta vs tors. theta energy: -57.019 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: 7, replica: 4 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -825.674543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.674543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.074543 (E_RNA) where: Base-Base interactions energy: -485.370 where: short stacking energy: -211.175 Base-Backbone interact. energy: 0.484 local terms energy: -220.188633 where: bonds (distance) C4'-P energy: -51.493 bonds (distance) P-C4' energy: -44.952 flat angles C4'-P-C4' energy: -46.195 flat angles P-C4'-P energy: -32.350 tors. eta vs tors. theta energy: -45.199 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: 5 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -742.633011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.633011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.833011 (E_RNA) where: Base-Base interactions energy: -434.875 where: short stacking energy: -175.842 Base-Backbone interact. energy: -0.056 local terms energy: -188.901818 where: bonds (distance) C4'-P energy: -32.695 bonds (distance) P-C4' energy: -43.575 flat angles C4'-P-C4' energy: -40.403 flat angles P-C4'-P energy: -30.337 tors. eta vs tors. theta energy: -41.892 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: 9, replica: 1 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -678.270945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.270945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.470945 (E_RNA) where: Base-Base interactions energy: -363.341 where: short stacking energy: -135.699 Base-Backbone interact. energy: -1.370 local terms energy: -194.759767 where: bonds (distance) C4'-P energy: -43.305 bonds (distance) P-C4' energy: -47.358 flat angles C4'-P-C4' energy: -46.161 flat angles P-C4'-P energy: -35.546 tors. eta vs tors. theta energy: -22.389 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: 10, replica: 6 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -634.911535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.911535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.111535 (E_RNA) where: Base-Base interactions energy: -353.346 where: short stacking energy: -144.544 Base-Backbone interact. energy: -0.873 local terms energy: -170.892841 where: bonds (distance) C4'-P energy: -47.488 bonds (distance) P-C4' energy: -38.045 flat angles C4'-P-C4' energy: -49.439 flat angles P-C4'-P energy: -13.731 tors. eta vs tors. theta energy: -22.190 Dist. restrs. and SS energy: -109.800 (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: 307 Temperature: 0.900000 Total energy: -1047.333797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.333797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.933797 (E_RNA) where: Base-Base interactions energy: -640.030 where: short stacking energy: -263.486 Base-Backbone interact. energy: -2.025 local terms energy: -282.878823 where: bonds (distance) C4'-P energy: -53.260 bonds (distance) P-C4' energy: -55.194 flat angles C4'-P-C4' energy: -58.053 flat angles P-C4'-P energy: -40.729 tors. eta vs tors. theta energy: -75.643 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: 2, replica: 7 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -1000.782480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.782480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.382480 (E_RNA) where: Base-Base interactions energy: -615.215 where: short stacking energy: -240.160 Base-Backbone interact. energy: -1.575 local terms energy: -261.592023 where: bonds (distance) C4'-P energy: -52.698 bonds (distance) P-C4' energy: -52.769 flat angles C4'-P-C4' energy: -52.270 flat angles P-C4'-P energy: -29.234 tors. eta vs tors. theta energy: -74.621 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: 3, replica: 9 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -996.931607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.931607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.331607 (E_RNA) where: Base-Base interactions energy: -588.671 where: short stacking energy: -241.946 Base-Backbone interact. energy: -2.305 local terms energy: -285.356057 where: bonds (distance) C4'-P energy: -50.211 bonds (distance) P-C4' energy: -58.056 flat angles C4'-P-C4' energy: -54.151 flat angles P-C4'-P energy: -46.412 tors. eta vs tors. theta energy: -76.527 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: 4, replica: 3 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -963.956972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.956972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.356972 (E_RNA) where: Base-Base interactions energy: -605.854 where: short stacking energy: -248.116 Base-Backbone interact. energy: 7.248 local terms energy: -244.751101 where: bonds (distance) C4'-P energy: -46.069 bonds (distance) P-C4' energy: -53.294 flat angles C4'-P-C4' energy: -50.179 flat angles P-C4'-P energy: -32.999 tors. eta vs tors. theta energy: -62.210 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: 5, replica: 2 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -897.785073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.785073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.385073 (E_RNA) where: Base-Base interactions energy: -530.769 where: short stacking energy: -222.128 Base-Backbone interact. energy: 0.513 local terms energy: -245.128901 where: bonds (distance) C4'-P energy: -44.655 bonds (distance) P-C4' energy: -53.773 flat angles C4'-P-C4' energy: -53.194 flat angles P-C4'-P energy: -32.101 tors. eta vs tors. theta energy: -61.405 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: 6, replica: 8 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -902.087848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.087848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.687848 (E_RNA) where: Base-Base interactions energy: -550.581 where: short stacking energy: -219.784 Base-Backbone interact. energy: -1.299 local terms energy: -227.807397 where: bonds (distance) C4'-P energy: -38.031 bonds (distance) P-C4' energy: -48.138 flat angles C4'-P-C4' energy: -56.955 flat angles P-C4'-P energy: -31.296 tors. eta vs tors. theta energy: -53.387 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: 7, replica: 4 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -809.279128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.279128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.879128 (E_RNA) where: Base-Base interactions energy: -477.423 where: short stacking energy: -190.985 Base-Backbone interact. energy: -0.688 local terms energy: -208.767840 where: bonds (distance) C4'-P energy: -30.458 bonds (distance) P-C4' energy: -49.840 flat angles C4'-P-C4' energy: -49.914 flat angles P-C4'-P energy: -30.266 tors. eta vs tors. theta energy: -48.289 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: 8, replica: 5 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -751.881719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.881719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.481719 (E_RNA) where: Base-Base interactions energy: -429.024 where: short stacking energy: -162.322 Base-Backbone interact. energy: -2.535 local terms energy: -197.922435 where: bonds (distance) C4'-P energy: -39.079 bonds (distance) P-C4' energy: -47.663 flat angles C4'-P-C4' energy: -47.824 flat angles P-C4'-P energy: -25.785 tors. eta vs tors. theta energy: -37.571 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: 9, replica: 1 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -686.239590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.239590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.839590 (E_RNA) where: Base-Base interactions energy: -385.337 where: short stacking energy: -154.756 Base-Backbone interact. energy: 2.120 local terms energy: -180.622495 where: bonds (distance) C4'-P energy: -45.911 bonds (distance) P-C4' energy: -47.395 flat angles C4'-P-C4' energy: -35.656 flat angles P-C4'-P energy: -22.923 tors. eta vs tors. theta energy: -28.737 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: 10, replica: 6 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -660.154015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.154015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.554015 (E_RNA) where: Base-Base interactions energy: -381.567 where: short stacking energy: -148.871 Base-Backbone interact. energy: 0.059 local terms energy: -167.045435 where: bonds (distance) C4'-P energy: -43.674 bonds (distance) P-C4' energy: -27.833 flat angles C4'-P-C4' energy: -38.727 flat angles P-C4'-P energy: -25.921 tors. eta vs tors. theta energy: -30.892 Dist. restrs. and SS energy: -111.600 (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: 10 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -1053.170178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.170178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.370178 (E_RNA) where: Base-Base interactions energy: -650.588 where: short stacking energy: -272.817 Base-Backbone interact. energy: -1.082 local terms energy: -282.701046 where: bonds (distance) C4'-P energy: -49.185 bonds (distance) P-C4' energy: -56.478 flat angles C4'-P-C4' energy: -63.958 flat angles P-C4'-P energy: -35.708 tors. eta vs tors. theta energy: -77.371 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: 2, replica: 7 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -1017.439168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.439168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.839168 (E_RNA) where: Base-Base interactions energy: -623.170 where: short stacking energy: -252.716 Base-Backbone interact. energy: -1.326 local terms energy: -272.343092 where: bonds (distance) C4'-P energy: -51.317 bonds (distance) P-C4' energy: -51.082 flat angles C4'-P-C4' energy: -60.795 flat angles P-C4'-P energy: -33.848 tors. eta vs tors. theta energy: -75.301 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: 3, replica: 3 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -990.663005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.663005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.263005 (E_RNA) where: Base-Base interactions energy: -606.245 where: short stacking energy: -251.984 Base-Backbone interact. energy: -3.089 local terms energy: -258.928476 where: bonds (distance) C4'-P energy: -53.774 bonds (distance) P-C4' energy: -51.939 flat angles C4'-P-C4' energy: -49.267 flat angles P-C4'-P energy: -38.816 tors. eta vs tors. theta energy: -65.133 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: 4, replica: 9 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -981.050036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.050036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.650036 (E_RNA) where: Base-Base interactions energy: -580.318 where: short stacking energy: -232.459 Base-Backbone interact. energy: -1.487 local terms energy: -276.845079 where: bonds (distance) C4'-P energy: -41.347 bonds (distance) P-C4' energy: -55.594 flat angles C4'-P-C4' energy: -65.836 flat angles P-C4'-P energy: -43.597 tors. eta vs tors. theta energy: -70.471 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: 5, replica: 2 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -897.867364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.867364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.467364 (E_RNA) where: Base-Base interactions energy: -546.498 where: short stacking energy: -236.196 Base-Backbone interact. energy: -0.314 local terms energy: -228.656158 where: bonds (distance) C4'-P energy: -44.683 bonds (distance) P-C4' energy: -40.450 flat angles C4'-P-C4' energy: -51.893 flat angles P-C4'-P energy: -39.364 tors. eta vs tors. theta energy: -52.266 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: 6, replica: 8 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -859.127871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.127871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.527871 (E_RNA) where: Base-Base interactions energy: -510.794 where: short stacking energy: -215.559 Base-Backbone interact. energy: -0.955 local terms energy: -226.779054 where: bonds (distance) C4'-P energy: -48.219 bonds (distance) P-C4' energy: -52.338 flat angles C4'-P-C4' energy: -40.885 flat angles P-C4'-P energy: -34.427 tors. eta vs tors. theta energy: -50.909 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: 7, replica: 4 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -802.466983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.466983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.666983 (E_RNA) where: Base-Base interactions energy: -483.634 where: short stacking energy: -199.662 Base-Backbone interact. energy: -0.388 local terms energy: -199.645575 where: bonds (distance) C4'-P energy: -44.637 bonds (distance) P-C4' energy: -43.443 flat angles C4'-P-C4' energy: -39.299 flat angles P-C4'-P energy: -32.724 tors. eta vs tors. theta energy: -39.542 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: 5 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -723.068512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.068512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.868512 (E_RNA) where: Base-Base interactions energy: -405.592 where: short stacking energy: -178.248 Base-Backbone interact. energy: -0.816 local terms energy: -201.460238 where: bonds (distance) C4'-P energy: -41.588 bonds (distance) P-C4' energy: -48.491 flat angles C4'-P-C4' energy: -40.453 flat angles P-C4'-P energy: -35.827 tors. eta vs tors. theta energy: -35.103 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: 6 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -705.271650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.271650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.671650 (E_RNA) where: Base-Base interactions energy: -381.674 where: short stacking energy: -153.766 Base-Backbone interact. energy: -0.914 local terms energy: -202.083794 where: bonds (distance) C4'-P energy: -52.715 bonds (distance) P-C4' energy: -45.097 flat angles C4'-P-C4' energy: -41.005 flat angles P-C4'-P energy: -32.496 tors. eta vs tors. theta energy: -30.772 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: 10, replica: 1 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -691.966027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.966027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.366027 (E_RNA) where: Base-Base interactions energy: -387.473 where: short stacking energy: -165.219 Base-Backbone interact. energy: 7.132 local terms energy: -191.025339 where: bonds (distance) C4'-P energy: -44.939 bonds (distance) P-C4' energy: -41.592 flat angles C4'-P-C4' energy: -48.072 flat angles P-C4'-P energy: -28.973 tors. eta vs tors. theta energy: -27.449 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: 1, replica: 10 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -1055.216895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.216895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.616895 (E_RNA) where: Base-Base interactions energy: -649.949 where: short stacking energy: -269.699 Base-Backbone interact. energy: 1.749 local terms energy: -286.416167 where: bonds (distance) C4'-P energy: -52.069 bonds (distance) P-C4' energy: -55.432 flat angles C4'-P-C4' energy: -61.917 flat angles P-C4'-P energy: -41.069 tors. eta vs tors. theta energy: -75.929 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: 2, replica: 7 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -1020.936330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.936330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.336330 (E_RNA) where: Base-Base interactions energy: -620.523 where: short stacking energy: -242.692 Base-Backbone interact. energy: -0.933 local terms energy: -278.880288 where: bonds (distance) C4'-P energy: -56.107 bonds (distance) P-C4' energy: -58.541 flat angles C4'-P-C4' energy: -52.497 flat angles P-C4'-P energy: -41.495 tors. eta vs tors. theta energy: -70.240 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: 3, replica: 3 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -985.273335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.273335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.473335 (E_RNA) where: Base-Base interactions energy: -587.356 where: short stacking energy: -246.038 Base-Backbone interact. energy: -2.155 local terms energy: -276.962907 where: bonds (distance) C4'-P energy: -57.392 bonds (distance) P-C4' energy: -55.339 flat angles C4'-P-C4' energy: -62.075 flat angles P-C4'-P energy: -38.409 tors. eta vs tors. theta energy: -63.748 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: 4, replica: 9 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -960.121674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.121674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.721674 (E_RNA) where: Base-Base interactions energy: -567.781 where: short stacking energy: -244.193 Base-Backbone interact. energy: -0.524 local terms energy: -269.416863 where: bonds (distance) C4'-P energy: -55.313 bonds (distance) P-C4' energy: -46.098 flat angles C4'-P-C4' energy: -63.163 flat angles P-C4'-P energy: -40.042 tors. eta vs tors. theta energy: -64.801 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: 5, replica: 2 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -891.444281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.444281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.044281 (E_RNA) where: Base-Base interactions energy: -532.329 where: short stacking energy: -216.270 Base-Backbone interact. energy: -1.371 local terms energy: -235.344298 where: bonds (distance) C4'-P energy: -45.937 bonds (distance) P-C4' energy: -44.654 flat angles C4'-P-C4' energy: -46.547 flat angles P-C4'-P energy: -43.958 tors. eta vs tors. theta energy: -54.248 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: 6, replica: 8 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -892.301061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.301061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.701061 (E_RNA) where: Base-Base interactions energy: -529.258 where: short stacking energy: -206.706 Base-Backbone interact. energy: -0.633 local terms energy: -241.810064 where: bonds (distance) C4'-P energy: -49.761 bonds (distance) P-C4' energy: -44.474 flat angles C4'-P-C4' energy: -60.219 flat angles P-C4'-P energy: -31.222 tors. eta vs tors. theta energy: -56.134 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: 7, replica: 4 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -801.099716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.099716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.299716 (E_RNA) where: Base-Base interactions energy: -463.038 where: short stacking energy: -192.881 Base-Backbone interact. energy: -1.495 local terms energy: -217.767044 where: bonds (distance) C4'-P energy: -45.970 bonds (distance) P-C4' energy: -44.916 flat angles C4'-P-C4' energy: -48.533 flat angles P-C4'-P energy: -34.910 tors. eta vs tors. theta energy: -43.439 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: 5 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -723.373030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.373030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.973030 (E_RNA) where: Base-Base interactions energy: -385.855 where: short stacking energy: -156.842 Base-Backbone interact. energy: 2.001 local terms energy: -217.118249 where: bonds (distance) C4'-P energy: -41.501 bonds (distance) P-C4' energy: -56.026 flat angles C4'-P-C4' energy: -52.783 flat angles P-C4'-P energy: -33.093 tors. eta vs tors. theta energy: -33.715 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: 9, replica: 6 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -674.856887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.856887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.856887 (E_RNA) where: Base-Base interactions energy: -357.447 where: short stacking energy: -151.303 Base-Backbone interact. energy: -1.703 local terms energy: -198.706625 where: bonds (distance) C4'-P energy: -45.847 bonds (distance) P-C4' energy: -44.007 flat angles C4'-P-C4' energy: -43.131 flat angles P-C4'-P energy: -32.692 tors. eta vs tors. theta energy: -33.030 Dist. restrs. and SS energy: -117.000 (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: 309 Temperature: 1.350000 Total energy: -675.176624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.176624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.776624 (E_RNA) where: Base-Base interactions energy: -364.074 where: short stacking energy: -148.529 Base-Backbone interact. energy: -1.404 local terms energy: -187.298721 where: bonds (distance) C4'-P energy: -42.995 bonds (distance) P-C4' energy: -42.610 flat angles C4'-P-C4' energy: -47.906 flat angles P-C4'-P energy: -27.320 tors. eta vs tors. theta energy: -26.467 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: 10 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -1050.321478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.321478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.721478 (E_RNA) where: Base-Base interactions energy: -652.380 where: short stacking energy: -257.402 Base-Backbone interact. energy: -0.370 local terms energy: -276.971800 where: bonds (distance) C4'-P energy: -47.916 bonds (distance) P-C4' energy: -52.918 flat angles C4'-P-C4' energy: -62.268 flat angles P-C4'-P energy: -37.032 tors. eta vs tors. theta energy: -76.838 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: 2, replica: 7 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -1035.719454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.719454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.319454 (E_RNA) where: Base-Base interactions energy: -635.780 where: short stacking energy: -253.203 Base-Backbone interact. energy: -1.828 local terms energy: -275.711084 where: bonds (distance) C4'-P energy: -47.046 bonds (distance) P-C4' energy: -54.119 flat angles C4'-P-C4' energy: -60.571 flat angles P-C4'-P energy: -36.049 tors. eta vs tors. theta energy: -77.926 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: 3, replica: 9 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -963.792727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.792727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.192727 (E_RNA) where: Base-Base interactions energy: -582.470 where: short stacking energy: -240.992 Base-Backbone interact. energy: -1.162 local terms energy: -259.560002 where: bonds (distance) C4'-P energy: -52.757 bonds (distance) P-C4' energy: -48.728 flat angles C4'-P-C4' energy: -56.915 flat angles P-C4'-P energy: -35.790 tors. eta vs tors. theta energy: -65.370 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: 4, replica: 3 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -973.394424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.394424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.594424 (E_RNA) where: Base-Base interactions energy: -595.287 where: short stacking energy: -219.324 Base-Backbone interact. energy: -2.719 local terms energy: -256.587795 where: bonds (distance) C4'-P energy: -53.437 bonds (distance) P-C4' energy: -49.044 flat angles C4'-P-C4' energy: -58.392 flat angles P-C4'-P energy: -38.311 tors. eta vs tors. theta energy: -57.405 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: 5, replica: 2 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -888.805708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.805708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.405708 (E_RNA) where: Base-Base interactions energy: -532.277 where: short stacking energy: -231.351 Base-Backbone interact. energy: -0.018 local terms energy: -234.110203 where: bonds (distance) C4'-P energy: -46.906 bonds (distance) P-C4' energy: -48.117 flat angles C4'-P-C4' energy: -58.190 flat angles P-C4'-P energy: -25.898 tors. eta vs tors. theta energy: -55.000 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: 6, replica: 8 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -906.862295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.862295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.462295 (E_RNA) where: Base-Base interactions energy: -545.492 where: short stacking energy: -235.508 Base-Backbone interact. energy: 1.043 local terms energy: -240.013857 where: bonds (distance) C4'-P energy: -46.177 bonds (distance) P-C4' energy: -52.491 flat angles C4'-P-C4' energy: -52.421 flat angles P-C4'-P energy: -28.207 tors. eta vs tors. theta energy: -60.718 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: 7, replica: 5 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -737.636240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.636240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.036240 (E_RNA) where: Base-Base interactions energy: -422.308 where: short stacking energy: -157.083 Base-Backbone interact. energy: 0.166 local terms energy: -194.894429 where: bonds (distance) C4'-P energy: -41.077 bonds (distance) P-C4' energy: -40.004 flat angles C4'-P-C4' energy: -51.072 flat angles P-C4'-P energy: -28.936 tors. eta vs tors. theta energy: -33.805 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: 4 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -781.852505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.852505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.852505 (E_RNA) where: Base-Base interactions energy: -455.815 where: short stacking energy: -185.690 Base-Backbone interact. energy: -0.206 local terms energy: -208.831182 where: bonds (distance) C4'-P energy: -48.047 bonds (distance) P-C4' energy: -34.209 flat angles C4'-P-C4' energy: -50.866 flat angles P-C4'-P energy: -27.929 tors. eta vs tors. theta energy: -47.780 Dist. restrs. and SS energy: -117.000 (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: 310 Temperature: 1.300000 Total energy: -698.736911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.736911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.936911 (E_RNA) where: Base-Base interactions energy: -391.305 where: short stacking energy: -151.466 Base-Backbone interact. energy: 1.307 local terms energy: -189.938790 where: bonds (distance) C4'-P energy: -33.671 bonds (distance) P-C4' energy: -43.214 flat angles C4'-P-C4' energy: -46.595 flat angles P-C4'-P energy: -36.993 tors. eta vs tors. theta energy: -29.466 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: 10, replica: 6 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -681.708646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.708646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.908646 (E_RNA) where: Base-Base interactions energy: -364.731 where: short stacking energy: -153.981 Base-Backbone interact. energy: -1.359 local terms energy: -205.818931 where: bonds (distance) C4'-P energy: -38.561 bonds (distance) P-C4' energy: -49.229 flat angles C4'-P-C4' energy: -53.650 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -29.103 Dist. restrs. and SS energy: -109.800 (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: 311 Temperature: 0.900000 Total energy: -1050.575022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.575022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.975022 (E_RNA) where: Base-Base interactions energy: -643.116 where: short stacking energy: -265.134 Base-Backbone interact. energy: 0.283 local terms energy: -287.142144 where: bonds (distance) C4'-P energy: -55.913 bonds (distance) P-C4' energy: -50.210 flat angles C4'-P-C4' energy: -60.727 flat angles P-C4'-P energy: -43.792 tors. eta vs tors. theta energy: -76.501 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: 2, replica: 9 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -1013.455000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.455000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.055000 (E_RNA) where: Base-Base interactions energy: -624.690 where: short stacking energy: -260.762 Base-Backbone interact. energy: -0.605 local terms energy: -265.760599 where: bonds (distance) C4'-P energy: -50.778 bonds (distance) P-C4' energy: -51.615 flat angles C4'-P-C4' energy: -61.063 flat angles P-C4'-P energy: -29.869 tors. eta vs tors. theta energy: -72.437 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: 3, replica: 7 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -995.670095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.670095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.270095 (E_RNA) where: Base-Base interactions energy: -597.586 where: short stacking energy: -247.293 Base-Backbone interact. energy: -2.628 local terms energy: -273.056850 where: bonds (distance) C4'-P energy: -49.881 bonds (distance) P-C4' energy: -52.697 flat angles C4'-P-C4' energy: -62.983 flat angles P-C4'-P energy: -35.963 tors. eta vs tors. theta energy: -71.532 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: 4, replica: 3 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -972.028826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.028826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.628826 (E_RNA) where: Base-Base interactions energy: -606.340 where: short stacking energy: -233.206 Base-Backbone interact. energy: -3.191 local terms energy: -240.097969 where: bonds (distance) C4'-P energy: -46.610 bonds (distance) P-C4' energy: -53.508 flat angles C4'-P-C4' energy: -56.378 flat angles P-C4'-P energy: -32.293 tors. eta vs tors. theta energy: -51.310 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: 5, replica: 2 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -904.314535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.314535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.714535 (E_RNA) where: Base-Base interactions energy: -547.561 where: short stacking energy: -209.824 Base-Backbone interact. energy: -1.186 local terms energy: -234.968007 where: bonds (distance) C4'-P energy: -51.101 bonds (distance) P-C4' energy: -51.441 flat angles C4'-P-C4' energy: -52.389 flat angles P-C4'-P energy: -31.445 tors. eta vs tors. theta energy: -48.593 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: 6, replica: 8 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -888.088484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.088484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.288484 (E_RNA) where: Base-Base interactions energy: -522.706 where: short stacking energy: -208.064 Base-Backbone interact. energy: 1.391 local terms energy: -247.973378 where: bonds (distance) C4'-P energy: -46.344 bonds (distance) P-C4' energy: -46.484 flat angles C4'-P-C4' energy: -58.630 flat angles P-C4'-P energy: -40.547 tors. eta vs tors. theta energy: -55.968 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: 5 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -750.452167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.452167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.852167 (E_RNA) where: Base-Base interactions energy: -433.301 where: short stacking energy: -182.404 Base-Backbone interact. energy: 0.400 local terms energy: -196.950667 where: bonds (distance) C4'-P energy: -34.144 bonds (distance) P-C4' energy: -46.570 flat angles C4'-P-C4' energy: -54.055 flat angles P-C4'-P energy: -19.231 tors. eta vs tors. theta energy: -42.951 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: 1 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -732.385192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.385192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.785192 (E_RNA) where: Base-Base interactions energy: -421.983 where: short stacking energy: -178.223 Base-Backbone interact. energy: -0.569 local terms energy: -189.232917 where: bonds (distance) C4'-P energy: -29.495 bonds (distance) P-C4' energy: -47.577 flat angles C4'-P-C4' energy: -42.511 flat angles P-C4'-P energy: -25.799 tors. eta vs tors. theta energy: -43.851 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: 9, replica: 4 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -741.307433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.307433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.707433 (E_RNA) where: Base-Base interactions energy: -410.922 where: short stacking energy: -166.949 Base-Backbone interact. energy: -1.347 local terms energy: -208.438193 where: bonds (distance) C4'-P energy: -56.615 bonds (distance) P-C4' energy: -42.687 flat angles C4'-P-C4' energy: -44.017 flat angles P-C4'-P energy: -27.291 tors. eta vs tors. theta energy: -37.828 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: 10, replica: 6 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -715.318813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.318813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.318813 (E_RNA) where: Base-Base interactions energy: -413.072 where: short stacking energy: -159.475 Base-Backbone interact. energy: 0.043 local terms energy: -185.289805 where: bonds (distance) C4'-P energy: -38.541 bonds (distance) P-C4' energy: -37.113 flat angles C4'-P-C4' energy: -49.621 flat angles P-C4'-P energy: -29.066 tors. eta vs tors. theta energy: -30.950 Dist. restrs. and SS energy: -117.000 (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: 312 Temperature: 0.900000 Total energy: -1039.858999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.858999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.058999 (E_RNA) where: Base-Base interactions energy: -647.630 where: short stacking energy: -272.952 Base-Backbone interact. energy: -0.211 local terms energy: -273.218335 where: bonds (distance) C4'-P energy: -38.282 bonds (distance) P-C4' energy: -58.846 flat angles C4'-P-C4' energy: -55.739 flat angles P-C4'-P energy: -41.171 tors. eta vs tors. theta energy: -79.180 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: 2, replica: 9 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -1031.693832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.693832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.093832 (E_RNA) where: Base-Base interactions energy: -633.423 where: short stacking energy: -269.280 Base-Backbone interact. energy: -0.459 local terms energy: -277.211863 where: bonds (distance) C4'-P energy: -47.928 bonds (distance) P-C4' energy: -54.999 flat angles C4'-P-C4' energy: -64.136 flat angles P-C4'-P energy: -30.425 tors. eta vs tors. theta energy: -79.725 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: 3, replica: 7 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -1000.640166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.640166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.840166 (E_RNA) where: Base-Base interactions energy: -613.890 where: short stacking energy: -250.215 Base-Backbone interact. energy: -0.283 local terms energy: -267.666915 where: bonds (distance) C4'-P energy: -43.696 bonds (distance) P-C4' energy: -57.988 flat angles C4'-P-C4' energy: -59.929 flat angles P-C4'-P energy: -39.554 tors. eta vs tors. theta energy: -66.501 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: 4, replica: 3 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -952.903637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.903637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.103637 (E_RNA) where: Base-Base interactions energy: -575.729 where: short stacking energy: -240.819 Base-Backbone interact. energy: -0.528 local terms energy: -257.847067 where: bonds (distance) C4'-P energy: -51.956 bonds (distance) P-C4' energy: -43.748 flat angles C4'-P-C4' energy: -55.031 flat angles P-C4'-P energy: -33.397 tors. eta vs tors. theta energy: -73.715 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: 5, replica: 2 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -913.586808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.586808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.986808 (E_RNA) where: Base-Base interactions energy: -538.777 where: short stacking energy: -234.223 Base-Backbone interact. energy: -0.127 local terms energy: -254.081987 where: bonds (distance) C4'-P energy: -55.411 bonds (distance) P-C4' energy: -43.025 flat angles C4'-P-C4' energy: -54.596 flat angles P-C4'-P energy: -35.309 tors. eta vs tors. theta energy: -65.741 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: 6, replica: 8 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -887.011656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.011656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.611656 (E_RNA) where: Base-Base interactions energy: -534.699 where: short stacking energy: -206.877 Base-Backbone interact. energy: -0.799 local terms energy: -229.113075 where: bonds (distance) C4'-P energy: -35.914 bonds (distance) P-C4' energy: -55.631 flat angles C4'-P-C4' energy: -55.634 flat angles P-C4'-P energy: -30.821 tors. eta vs tors. theta energy: -51.113 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: 7, replica: 1 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -734.758667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.758667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.358667 (E_RNA) where: Base-Base interactions energy: -410.071 where: short stacking energy: -158.973 Base-Backbone interact. energy: 0.019 local terms energy: -202.306799 where: bonds (distance) C4'-P energy: -46.814 bonds (distance) P-C4' energy: -47.762 flat angles C4'-P-C4' energy: -51.809 flat angles P-C4'-P energy: -21.818 tors. eta vs tors. theta energy: -34.104 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: 8, replica: 5 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -771.586361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.586361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.786361 (E_RNA) where: Base-Base interactions energy: -430.598 where: short stacking energy: -175.100 Base-Backbone interact. energy: -0.755 local terms energy: -221.433990 where: bonds (distance) C4'-P energy: -45.357 bonds (distance) P-C4' energy: -49.885 flat angles C4'-P-C4' energy: -52.494 flat angles P-C4'-P energy: -29.429 tors. eta vs tors. theta energy: -44.270 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: 9, replica: 6 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -718.853077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.853077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.853077 (E_RNA) where: Base-Base interactions energy: -396.152 where: short stacking energy: -167.819 Base-Backbone interact. energy: -1.266 local terms energy: -204.435162 where: bonds (distance) C4'-P energy: -42.438 bonds (distance) P-C4' energy: -56.919 flat angles C4'-P-C4' energy: -45.954 flat angles P-C4'-P energy: -20.531 tors. eta vs tors. theta energy: -38.594 Dist. restrs. and SS energy: -117.000 (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: 312 Temperature: 1.350000 Total energy: -710.438857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.438857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.238857 (E_RNA) where: Base-Base interactions energy: -390.841 where: short stacking energy: -153.225 Base-Backbone interact. energy: -0.862 local terms energy: -203.535147 where: bonds (distance) C4'-P energy: -45.915 bonds (distance) P-C4' energy: -52.232 flat angles C4'-P-C4' energy: -46.184 flat angles P-C4'-P energy: -25.407 tors. eta vs tors. theta energy: -33.798 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: 10 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -1043.315433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.315433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.915433 (E_RNA) where: Base-Base interactions energy: -650.773 where: short stacking energy: -251.333 Base-Backbone interact. energy: -1.325 local terms energy: -268.817942 where: bonds (distance) C4'-P energy: -50.667 bonds (distance) P-C4' energy: -53.207 flat angles C4'-P-C4' energy: -65.594 flat angles P-C4'-P energy: -37.078 tors. eta vs tors. theta energy: -62.272 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: 2, replica: 9 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -1023.853076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.853076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.453076 (E_RNA) where: Base-Base interactions energy: -615.462 where: short stacking energy: -260.650 Base-Backbone interact. energy: -2.046 local terms energy: -283.944303 where: bonds (distance) C4'-P energy: -56.459 bonds (distance) P-C4' energy: -53.056 flat angles C4'-P-C4' energy: -58.556 flat angles P-C4'-P energy: -43.628 tors. eta vs tors. theta energy: -72.245 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: 3, replica: 7 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -975.814757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.814757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.414757 (E_RNA) where: Base-Base interactions energy: -596.872 where: short stacking energy: -254.822 Base-Backbone interact. energy: -1.215 local terms energy: -255.328531 where: bonds (distance) C4'-P energy: -38.713 bonds (distance) P-C4' energy: -55.013 flat angles C4'-P-C4' energy: -51.750 flat angles P-C4'-P energy: -37.611 tors. eta vs tors. theta energy: -72.241 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: 4, replica: 3 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -986.275147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.275147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.675147 (E_RNA) where: Base-Base interactions energy: -589.689 where: short stacking energy: -254.908 Base-Backbone interact. energy: 0.330 local terms energy: -276.316443 where: bonds (distance) C4'-P energy: -51.510 bonds (distance) P-C4' energy: -56.766 flat angles C4'-P-C4' energy: -55.277 flat angles P-C4'-P energy: -34.908 tors. eta vs tors. theta energy: -77.854 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: 5, replica: 2 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -871.668938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.668938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.268938 (E_RNA) where: Base-Base interactions energy: -525.182 where: short stacking energy: -216.212 Base-Backbone interact. energy: -0.699 local terms energy: -223.388518 where: bonds (distance) C4'-P energy: -35.174 bonds (distance) P-C4' energy: -43.551 flat angles C4'-P-C4' energy: -50.572 flat angles P-C4'-P energy: -38.029 tors. eta vs tors. theta energy: -56.061 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: 6, replica: 8 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -896.910959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.910959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.510959 (E_RNA) where: Base-Base interactions energy: -523.514 where: short stacking energy: -218.108 Base-Backbone interact. energy: 3.799 local terms energy: -254.796038 where: bonds (distance) C4'-P energy: -50.499 bonds (distance) P-C4' energy: -59.769 flat angles C4'-P-C4' energy: -48.048 flat angles P-C4'-P energy: -36.385 tors. eta vs tors. theta energy: -60.094 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: 7, replica: 1 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -727.431455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.431455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.031455 (E_RNA) where: Base-Base interactions energy: -387.264 where: short stacking energy: -150.986 Base-Backbone interact. energy: 0.755 local terms energy: -218.522245 where: bonds (distance) C4'-P energy: -43.101 bonds (distance) P-C4' energy: -50.993 flat angles C4'-P-C4' energy: -52.151 flat angles P-C4'-P energy: -33.443 tors. eta vs tors. theta energy: -38.834 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: 8, replica: 5 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -779.283524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.283524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.883524 (E_RNA) where: Base-Base interactions energy: -449.559 where: short stacking energy: -185.204 Base-Backbone interact. energy: -1.867 local terms energy: -205.457303 where: bonds (distance) C4'-P energy: -39.656 bonds (distance) P-C4' energy: -41.465 flat angles C4'-P-C4' energy: -52.837 flat angles P-C4'-P energy: -20.513 tors. eta vs tors. theta energy: -50.987 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: 9, replica: 6 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -711.717759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.717759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.317759 (E_RNA) where: Base-Base interactions energy: -396.539 where: short stacking energy: -168.993 Base-Backbone interact. energy: -1.043 local terms energy: -191.736155 where: bonds (distance) C4'-P energy: -42.821 bonds (distance) P-C4' energy: -40.311 flat angles C4'-P-C4' energy: -45.553 flat angles P-C4'-P energy: -24.459 tors. eta vs tors. theta energy: -38.591 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: 10, replica: 4 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -681.320897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.320897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.920897 (E_RNA) where: Base-Base interactions energy: -379.395 where: short stacking energy: -161.906 Base-Backbone interact. energy: 2.985 local terms energy: -182.511071 where: bonds (distance) C4'-P energy: -39.984 bonds (distance) P-C4' energy: -38.420 flat angles C4'-P-C4' energy: -40.344 flat angles P-C4'-P energy: -19.395 tors. eta vs tors. theta energy: -44.367 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: 314 Temperature: 0.900000 Total energy: -1031.515440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.515440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.115440 (E_RNA) where: Base-Base interactions energy: -616.393 where: short stacking energy: -258.410 Base-Backbone interact. energy: -0.654 local terms energy: -292.068400 where: bonds (distance) C4'-P energy: -51.988 bonds (distance) P-C4' energy: -58.984 flat angles C4'-P-C4' energy: -64.867 flat angles P-C4'-P energy: -34.949 tors. eta vs tors. theta energy: -81.280 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: 2, replica: 10 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -1030.093087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.093087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.093087 (E_RNA) where: Base-Base interactions energy: -627.145 where: short stacking energy: -247.499 Base-Backbone interact. energy: -1.109 local terms energy: -284.838193 where: bonds (distance) C4'-P energy: -50.695 bonds (distance) P-C4' energy: -59.077 flat angles C4'-P-C4' energy: -59.452 flat angles P-C4'-P energy: -44.499 tors. eta vs tors. theta energy: -71.115 Dist. restrs. and SS energy: -117.000 (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: 314 Temperature: 1.000000 Total energy: -998.345874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.345874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.745874 (E_RNA) where: Base-Base interactions energy: -604.179 where: short stacking energy: -259.342 Base-Backbone interact. energy: -0.544 local terms energy: -273.023538 where: bonds (distance) C4'-P energy: -46.970 bonds (distance) P-C4' energy: -59.219 flat angles C4'-P-C4' energy: -55.999 flat angles P-C4'-P energy: -39.416 tors. eta vs tors. theta energy: -71.419 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: 4, replica: 7 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -931.029384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.029384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.629384 (E_RNA) where: Base-Base interactions energy: -560.271 where: short stacking energy: -234.434 Base-Backbone interact. energy: -2.685 local terms energy: -245.673051 where: bonds (distance) C4'-P energy: -41.838 bonds (distance) P-C4' energy: -55.479 flat angles C4'-P-C4' energy: -58.105 flat angles P-C4'-P energy: -29.189 tors. eta vs tors. theta energy: -61.062 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: 5, replica: 8 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -897.561375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.561375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.961375 (E_RNA) where: Base-Base interactions energy: -526.882 where: short stacking energy: -220.676 Base-Backbone interact. energy: -0.800 local terms energy: -249.280031 where: bonds (distance) C4'-P energy: -37.519 bonds (distance) P-C4' energy: -58.510 flat angles C4'-P-C4' energy: -54.619 flat angles P-C4'-P energy: -35.817 tors. eta vs tors. theta energy: -62.814 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: 6, replica: 2 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -891.529563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.529563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.729563 (E_RNA) where: Base-Base interactions energy: -548.920 where: short stacking energy: -217.387 Base-Backbone interact. energy: 1.347 local terms energy: -225.156520 where: bonds (distance) C4'-P energy: -46.309 bonds (distance) P-C4' energy: -40.707 flat angles C4'-P-C4' energy: -49.235 flat angles P-C4'-P energy: -29.984 tors. eta vs tors. theta energy: -58.922 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: 5 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -797.321677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.321677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.721677 (E_RNA) where: Base-Base interactions energy: -461.299 where: short stacking energy: -187.105 Base-Backbone interact. energy: 3.044 local terms energy: -218.466554 where: bonds (distance) C4'-P energy: -36.344 bonds (distance) P-C4' energy: -46.500 flat angles C4'-P-C4' energy: -53.438 flat angles P-C4'-P energy: -33.832 tors. eta vs tors. theta energy: -48.353 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: 1 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -726.185495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.185495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.585495 (E_RNA) where: Base-Base interactions energy: -401.526 where: short stacking energy: -165.712 Base-Backbone interact. energy: -1.356 local terms energy: -202.703584 where: bonds (distance) C4'-P energy: -42.173 bonds (distance) P-C4' energy: -42.893 flat angles C4'-P-C4' energy: -49.522 flat angles P-C4'-P energy: -32.937 tors. eta vs tors. theta energy: -35.179 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: 9, replica: 6 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -704.447121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.447121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.847121 (E_RNA) where: Base-Base interactions energy: -379.852 where: short stacking energy: -158.189 Base-Backbone interact. energy: -0.236 local terms energy: -203.758637 where: bonds (distance) C4'-P energy: -40.767 bonds (distance) P-C4' energy: -48.233 flat angles C4'-P-C4' energy: -50.726 flat angles P-C4'-P energy: -34.357 tors. eta vs tors. theta energy: -29.676 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: 10, replica: 4 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -675.424560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.424560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.824560 (E_RNA) where: Base-Base interactions energy: -399.382 where: short stacking energy: -175.242 Base-Backbone interact. energy: 0.269 local terms energy: -155.711625 where: bonds (distance) C4'-P energy: -35.136 bonds (distance) P-C4' energy: -30.615 flat angles C4'-P-C4' energy: -36.412 flat angles P-C4'-P energy: -15.089 tors. eta vs tors. theta energy: -38.459 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: 1, replica: 9 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -1026.889284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.889284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.489284 (E_RNA) where: Base-Base interactions energy: -617.075 where: short stacking energy: -242.508 Base-Backbone interact. energy: -0.952 local terms energy: -286.462478 where: bonds (distance) C4'-P energy: -55.080 bonds (distance) P-C4' energy: -50.560 flat angles C4'-P-C4' energy: -64.580 flat angles P-C4'-P energy: -47.342 tors. eta vs tors. theta energy: -68.900 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: 2, replica: 10 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -1022.979479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.979479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.579479 (E_RNA) where: Base-Base interactions energy: -617.240 where: short stacking energy: -236.721 Base-Backbone interact. energy: -1.257 local terms energy: -282.082684 where: bonds (distance) C4'-P energy: -55.385 bonds (distance) P-C4' energy: -58.612 flat angles C4'-P-C4' energy: -55.654 flat angles P-C4'-P energy: -41.751 tors. eta vs tors. theta energy: -70.681 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: 3, replica: 3 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -989.780051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.780051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.380051 (E_RNA) where: Base-Base interactions energy: -609.225 where: short stacking energy: -257.831 Base-Backbone interact. energy: -0.489 local terms energy: -257.666231 where: bonds (distance) C4'-P energy: -42.846 bonds (distance) P-C4' energy: -50.560 flat angles C4'-P-C4' energy: -57.016 flat angles P-C4'-P energy: -36.929 tors. eta vs tors. theta energy: -70.315 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: 4, replica: 7 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -942.369828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.369828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.969828 (E_RNA) where: Base-Base interactions energy: -557.163 where: short stacking energy: -250.440 Base-Backbone interact. energy: -1.831 local terms energy: -260.975876 where: bonds (distance) C4'-P energy: -49.652 bonds (distance) P-C4' energy: -50.569 flat angles C4'-P-C4' energy: -64.177 flat angles P-C4'-P energy: -28.820 tors. eta vs tors. theta energy: -67.758 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: 5, replica: 8 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -899.836746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.836746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.236746 (E_RNA) where: Base-Base interactions energy: -530.628 where: short stacking energy: -223.240 Base-Backbone interact. energy: -0.467 local terms energy: -248.141332 where: bonds (distance) C4'-P energy: -53.230 bonds (distance) P-C4' energy: -54.268 flat angles C4'-P-C4' energy: -54.284 flat angles P-C4'-P energy: -28.915 tors. eta vs tors. theta energy: -57.444 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: 6, replica: 2 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -879.015242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.015242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.615242 (E_RNA) where: Base-Base interactions energy: -532.017 where: short stacking energy: -219.490 Base-Backbone interact. energy: 2.328 local terms energy: -226.926297 where: bonds (distance) C4'-P energy: -34.590 bonds (distance) P-C4' energy: -48.279 flat angles C4'-P-C4' energy: -51.948 flat angles P-C4'-P energy: -35.555 tors. eta vs tors. theta energy: -56.554 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: 7, replica: 5 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -792.664954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.664954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.864954 (E_RNA) where: Base-Base interactions energy: -445.833 where: short stacking energy: -190.054 Base-Backbone interact. energy: -0.076 local terms energy: -227.956519 where: bonds (distance) C4'-P energy: -52.977 bonds (distance) P-C4' energy: -40.377 flat angles C4'-P-C4' energy: -43.259 flat angles P-C4'-P energy: -38.222 tors. eta vs tors. theta energy: -53.122 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: 1 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -727.277930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.277930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.677930 (E_RNA) where: Base-Base interactions energy: -404.269 where: short stacking energy: -161.836 Base-Backbone interact. energy: -1.154 local terms energy: -201.254896 where: bonds (distance) C4'-P energy: -38.498 bonds (distance) P-C4' energy: -48.564 flat angles C4'-P-C4' energy: -49.440 flat angles P-C4'-P energy: -33.072 tors. eta vs tors. theta energy: -31.682 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: 9, replica: 6 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -677.760528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.760528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.560528 (E_RNA) where: Base-Base interactions energy: -385.735 where: short stacking energy: -159.080 Base-Backbone interact. energy: -0.260 local terms energy: -176.564698 where: bonds (distance) C4'-P energy: -42.341 bonds (distance) P-C4' energy: -48.575 flat angles C4'-P-C4' energy: -30.008 flat angles P-C4'-P energy: -23.987 tors. eta vs tors. theta energy: -31.654 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: 10, replica: 4 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -679.575461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.575461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.175461 (E_RNA) where: Base-Base interactions energy: -374.655 where: short stacking energy: -158.045 Base-Backbone interact. energy: 0.192 local terms energy: -182.712994 where: bonds (distance) C4'-P energy: -35.677 bonds (distance) P-C4' energy: -50.684 flat angles C4'-P-C4' energy: -38.697 flat angles P-C4'-P energy: -28.010 tors. eta vs tors. theta energy: -29.645 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: 10 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -1041.293891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.293891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.893892 (E_RNA) where: Base-Base interactions energy: -644.925 where: short stacking energy: -268.102 Base-Backbone interact. energy: -0.435 local terms energy: -273.534231 where: bonds (distance) C4'-P energy: -47.965 bonds (distance) P-C4' energy: -46.313 flat angles C4'-P-C4' energy: -63.305 flat angles P-C4'-P energy: -41.399 tors. eta vs tors. theta energy: -74.552 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: 2, replica: 9 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -985.632117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.632117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.232117 (E_RNA) where: Base-Base interactions energy: -593.357 where: short stacking energy: -243.675 Base-Backbone interact. energy: -1.256 local terms energy: -268.619373 where: bonds (distance) C4'-P energy: -52.092 bonds (distance) P-C4' energy: -55.287 flat angles C4'-P-C4' energy: -52.497 flat angles P-C4'-P energy: -43.777 tors. eta vs tors. theta energy: -64.967 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: 3, replica: 3 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -984.271667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.271667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.871667 (E_RNA) where: Base-Base interactions energy: -586.912 where: short stacking energy: -256.925 Base-Backbone interact. energy: -0.161 local terms energy: -274.798165 where: bonds (distance) C4'-P energy: -54.614 bonds (distance) P-C4' energy: -54.243 flat angles C4'-P-C4' energy: -58.045 flat angles P-C4'-P energy: -28.529 tors. eta vs tors. theta energy: -79.366 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: 4, replica: 7 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -957.696451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.696451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.096451 (E_RNA) where: Base-Base interactions energy: -582.301 where: short stacking energy: -245.816 Base-Backbone interact. energy: -1.157 local terms energy: -253.638217 where: bonds (distance) C4'-P energy: -49.755 bonds (distance) P-C4' energy: -47.091 flat angles C4'-P-C4' energy: -60.374 flat angles P-C4'-P energy: -31.762 tors. eta vs tors. theta energy: -64.656 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: 5, replica: 2 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -892.335291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.335291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.935291 (E_RNA) where: Base-Base interactions energy: -524.959 where: short stacking energy: -212.746 Base-Backbone interact. energy: 1.513 local terms energy: -246.488918 where: bonds (distance) C4'-P energy: -44.412 bonds (distance) P-C4' energy: -51.010 flat angles C4'-P-C4' energy: -56.572 flat angles P-C4'-P energy: -36.555 tors. eta vs tors. theta energy: -57.939 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: 6, replica: 8 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -894.233274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.233274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.633274 (E_RNA) where: Base-Base interactions energy: -518.305 where: short stacking energy: -214.504 Base-Backbone interact. energy: -0.313 local terms energy: -255.015139 where: bonds (distance) C4'-P energy: -53.118 bonds (distance) P-C4' energy: -50.273 flat angles C4'-P-C4' energy: -53.440 flat angles P-C4'-P energy: -41.081 tors. eta vs tors. theta energy: -57.104 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: 7, replica: 5 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -813.696109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.696109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.096109 (E_RNA) where: Base-Base interactions energy: -465.199 where: short stacking energy: -194.167 Base-Backbone interact. energy: -1.688 local terms energy: -226.208279 where: bonds (distance) C4'-P energy: -43.382 bonds (distance) P-C4' energy: -47.852 flat angles C4'-P-C4' energy: -52.069 flat angles P-C4'-P energy: -26.846 tors. eta vs tors. theta energy: -56.060 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: 1 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -731.428444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.428444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.628444 (E_RNA) where: Base-Base interactions energy: -406.587 where: short stacking energy: -168.604 Base-Backbone interact. energy: -2.357 local terms energy: -203.684425 where: bonds (distance) C4'-P energy: -48.159 bonds (distance) P-C4' energy: -50.254 flat angles C4'-P-C4' energy: -42.854 flat angles P-C4'-P energy: -24.401 tors. eta vs tors. theta energy: -38.016 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: 9, replica: 4 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -689.102493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.102493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.102493 (E_RNA) where: Base-Base interactions energy: -373.558 where: short stacking energy: -147.953 Base-Backbone interact. energy: -0.205 local terms energy: -198.339414 where: bonds (distance) C4'-P energy: -44.458 bonds (distance) P-C4' energy: -50.608 flat angles C4'-P-C4' energy: -39.662 flat angles P-C4'-P energy: -33.516 tors. eta vs tors. theta energy: -30.095 Dist. restrs. and SS energy: -117.000 (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: 316 Temperature: 1.350000 Total energy: -696.378991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.378991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.578991 (E_RNA) where: Base-Base interactions energy: -379.326 where: short stacking energy: -146.045 Base-Backbone interact. energy: -0.695 local terms energy: -197.557596 where: bonds (distance) C4'-P energy: -42.177 bonds (distance) P-C4' energy: -57.708 flat angles C4'-P-C4' energy: -43.725 flat angles P-C4'-P energy: -23.740 tors. eta vs tors. theta energy: -30.207 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: 1, replica: 10 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -1051.164632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.164632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.764632 (E_RNA) where: Base-Base interactions energy: -641.435 where: short stacking energy: -271.498 Base-Backbone interact. energy: -0.487 local terms energy: -286.843375 where: bonds (distance) C4'-P energy: -46.192 bonds (distance) P-C4' energy: -56.710 flat angles C4'-P-C4' energy: -62.980 flat angles P-C4'-P energy: -48.487 tors. eta vs tors. theta energy: -72.474 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: 2, replica: 3 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -1002.559940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.559940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.759940 (E_RNA) where: Base-Base interactions energy: -604.470 where: short stacking energy: -257.720 Base-Backbone interact. energy: -1.983 local terms energy: -277.306926 where: bonds (distance) C4'-P energy: -54.112 bonds (distance) P-C4' energy: -53.352 flat angles C4'-P-C4' energy: -52.751 flat angles P-C4'-P energy: -40.255 tors. eta vs tors. theta energy: -76.838 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: 3, replica: 9 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -973.937770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.937770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.737770 (E_RNA) where: Base-Base interactions energy: -572.335 where: short stacking energy: -251.418 Base-Backbone interact. energy: -1.421 local terms energy: -284.981673 where: bonds (distance) C4'-P energy: -53.069 bonds (distance) P-C4' energy: -54.505 flat angles C4'-P-C4' energy: -64.526 flat angles P-C4'-P energy: -39.593 tors. eta vs tors. theta energy: -73.289 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: 4, replica: 7 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -949.753830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.753830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.353830 (E_RNA) where: Base-Base interactions energy: -566.002 where: short stacking energy: -220.861 Base-Backbone interact. energy: 0.289 local terms energy: -261.640753 where: bonds (distance) C4'-P energy: -49.988 bonds (distance) P-C4' energy: -55.494 flat angles C4'-P-C4' energy: -51.942 flat angles P-C4'-P energy: -33.454 tors. eta vs tors. theta energy: -70.763 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: 5, replica: 2 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -916.574264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.574264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.174264 (E_RNA) where: Base-Base interactions energy: -535.205 where: short stacking energy: -224.511 Base-Backbone interact. energy: -0.561 local terms energy: -258.407983 where: bonds (distance) C4'-P energy: -51.338 bonds (distance) P-C4' energy: -46.909 flat angles C4'-P-C4' energy: -59.689 flat angles P-C4'-P energy: -40.042 tors. eta vs tors. theta energy: -60.430 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: 6, replica: 8 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -858.267214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.267214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.667214 (E_RNA) where: Base-Base interactions energy: -495.899 where: short stacking energy: -198.278 Base-Backbone interact. energy: -0.196 local terms energy: -241.572861 where: bonds (distance) C4'-P energy: -47.610 bonds (distance) P-C4' energy: -50.466 flat angles C4'-P-C4' energy: -56.431 flat angles P-C4'-P energy: -37.732 tors. eta vs tors. theta energy: -49.334 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: 7, replica: 5 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -808.633911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.633911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.633911 (E_RNA) where: Base-Base interactions energy: -469.402 where: short stacking energy: -176.790 Base-Backbone interact. energy: -0.833 local terms energy: -221.398909 where: bonds (distance) C4'-P energy: -43.029 bonds (distance) P-C4' energy: -50.376 flat angles C4'-P-C4' energy: -42.576 flat angles P-C4'-P energy: -36.719 tors. eta vs tors. theta energy: -48.699 Dist. restrs. and SS energy: -117.000 (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: 317 Temperature: 1.250000 Total energy: -712.771309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.771309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.171309 (E_RNA) where: Base-Base interactions energy: -390.431 where: short stacking energy: -164.271 Base-Backbone interact. energy: 0.644 local terms energy: -202.384011 where: bonds (distance) C4'-P energy: -36.160 bonds (distance) P-C4' energy: -53.100 flat angles C4'-P-C4' energy: -38.501 flat angles P-C4'-P energy: -31.456 tors. eta vs tors. theta energy: -43.166 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: 9, replica: 4 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -699.011536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.011536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.411536 (E_RNA) where: Base-Base interactions energy: -392.474 where: short stacking energy: -163.314 Base-Backbone interact. energy: 2.023 local terms energy: -187.961278 where: bonds (distance) C4'-P energy: -43.386 bonds (distance) P-C4' energy: -45.392 flat angles C4'-P-C4' energy: -51.805 flat angles P-C4'-P energy: -17.929 tors. eta vs tors. theta energy: -29.450 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: 10, replica: 6 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -658.229974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.229974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.629974 (E_RNA) where: Base-Base interactions energy: -351.071 where: short stacking energy: -133.392 Base-Backbone interact. energy: -0.655 local terms energy: -185.903940 where: bonds (distance) C4'-P energy: -45.681 bonds (distance) P-C4' energy: -46.784 flat angles C4'-P-C4' energy: -43.431 flat angles P-C4'-P energy: -20.751 tors. eta vs tors. theta energy: -29.256 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: 1, replica: 10 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -1052.527986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.527986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.127986 (E_RNA) where: Base-Base interactions energy: -653.778 where: short stacking energy: -269.510 Base-Backbone interact. energy: -0.465 local terms energy: -275.884608 where: bonds (distance) C4'-P energy: -52.046 bonds (distance) P-C4' energy: -52.606 flat angles C4'-P-C4' energy: -51.757 flat angles P-C4'-P energy: -46.966 tors. eta vs tors. theta energy: -72.509 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: 2, replica: 3 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -1001.700011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.700011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.100011 (E_RNA) where: Base-Base interactions energy: -605.746 where: short stacking energy: -240.276 Base-Backbone interact. energy: -0.904 local terms energy: -274.450916 where: bonds (distance) C4'-P energy: -54.768 bonds (distance) P-C4' energy: -54.209 flat angles C4'-P-C4' energy: -58.276 flat angles P-C4'-P energy: -38.266 tors. eta vs tors. theta energy: -68.932 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: 3, replica: 9 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -969.638144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.638144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.838144 (E_RNA) where: Base-Base interactions energy: -574.958 where: short stacking energy: -227.726 Base-Backbone interact. energy: -1.573 local terms energy: -274.306952 where: bonds (distance) C4'-P energy: -46.042 bonds (distance) P-C4' energy: -61.086 flat angles C4'-P-C4' energy: -54.153 flat angles P-C4'-P energy: -43.662 tors. eta vs tors. theta energy: -69.364 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: 4, replica: 7 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -958.646230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.646230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.846230 (E_RNA) where: Base-Base interactions energy: -595.932 where: short stacking energy: -237.409 Base-Backbone interact. energy: 0.504 local terms energy: -244.418893 where: bonds (distance) C4'-P energy: -51.281 bonds (distance) P-C4' energy: -47.267 flat angles C4'-P-C4' energy: -46.418 flat angles P-C4'-P energy: -30.230 tors. eta vs tors. theta energy: -69.223 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: 5, replica: 2 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -907.476335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.476335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.076335 (E_RNA) where: Base-Base interactions energy: -541.147 where: short stacking energy: -222.838 Base-Backbone interact. energy: -1.378 local terms energy: -242.551812 where: bonds (distance) C4'-P energy: -40.944 bonds (distance) P-C4' energy: -53.462 flat angles C4'-P-C4' energy: -44.607 flat angles P-C4'-P energy: -41.922 tors. eta vs tors. theta energy: -61.617 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: 6, replica: 8 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -868.083076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.083076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.283076 (E_RNA) where: Base-Base interactions energy: -521.847 where: short stacking energy: -215.216 Base-Backbone interact. energy: -0.321 local terms energy: -227.115671 where: bonds (distance) C4'-P energy: -43.447 bonds (distance) P-C4' energy: -47.162 flat angles C4'-P-C4' energy: -51.114 flat angles P-C4'-P energy: -31.358 tors. eta vs tors. theta energy: -54.034 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: 1 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -726.836723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.836723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.436723 (E_RNA) where: Base-Base interactions energy: -387.839 where: short stacking energy: -155.659 Base-Backbone interact. energy: 2.987 local terms energy: -219.584294 where: bonds (distance) C4'-P energy: -49.409 bonds (distance) P-C4' energy: -52.452 flat angles C4'-P-C4' energy: -54.400 flat angles P-C4'-P energy: -28.458 tors. eta vs tors. theta energy: -34.865 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: 8, replica: 5 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -796.238808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.238808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.638808 (E_RNA) where: Base-Base interactions energy: -478.576 where: short stacking energy: -182.329 Base-Backbone interact. energy: 0.047 local terms energy: -197.109441 where: bonds (distance) C4'-P energy: -42.305 bonds (distance) P-C4' energy: -38.531 flat angles C4'-P-C4' energy: -49.793 flat angles P-C4'-P energy: -22.343 tors. eta vs tors. theta energy: -44.138 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: 9, replica: 6 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -710.892834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.892834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.292834 (E_RNA) where: Base-Base interactions energy: -392.665 where: short stacking energy: -159.844 Base-Backbone interact. energy: -0.614 local terms energy: -197.013707 where: bonds (distance) C4'-P energy: -37.013 bonds (distance) P-C4' energy: -43.165 flat angles C4'-P-C4' energy: -51.387 flat angles P-C4'-P energy: -24.666 tors. eta vs tors. theta energy: -40.782 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: 10, replica: 4 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -677.936354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.936354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.136354 (E_RNA) where: Base-Base interactions energy: -376.461 where: short stacking energy: -135.928 Base-Backbone interact. energy: -1.007 local terms energy: -181.668612 where: bonds (distance) C4'-P energy: -42.238 bonds (distance) P-C4' energy: -43.089 flat angles C4'-P-C4' energy: -54.261 flat angles P-C4'-P energy: -28.264 tors. eta vs tors. theta energy: -13.817 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: 1, replica: 10 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -1060.119043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.119043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.719043 (E_RNA) where: Base-Base interactions energy: -646.187 where: short stacking energy: -264.259 Base-Backbone interact. energy: -0.370 local terms energy: -291.162366 where: bonds (distance) C4'-P energy: -55.713 bonds (distance) P-C4' energy: -53.177 flat angles C4'-P-C4' energy: -58.888 flat angles P-C4'-P energy: -45.126 tors. eta vs tors. theta energy: -78.259 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: 2, replica: 9 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -1008.707283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.707283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.307283 (E_RNA) where: Base-Base interactions energy: -612.232 where: short stacking energy: -252.046 Base-Backbone interact. energy: -1.311 local terms energy: -272.764518 where: bonds (distance) C4'-P energy: -48.694 bonds (distance) P-C4' energy: -53.757 flat angles C4'-P-C4' energy: -63.394 flat angles P-C4'-P energy: -40.216 tors. eta vs tors. theta energy: -66.703 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: 3, replica: 3 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -979.070565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.070565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.470565 (E_RNA) where: Base-Base interactions energy: -602.177 where: short stacking energy: -253.471 Base-Backbone interact. energy: -0.946 local terms energy: -255.348115 where: bonds (distance) C4'-P energy: -36.367 bonds (distance) P-C4' energy: -59.037 flat angles C4'-P-C4' energy: -60.666 flat angles P-C4'-P energy: -35.899 tors. eta vs tors. theta energy: -63.379 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: 4, replica: 7 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -961.356422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.356422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.756422 (E_RNA) where: Base-Base interactions energy: -590.392 where: short stacking energy: -232.579 Base-Backbone interact. energy: -0.340 local terms energy: -250.024922 where: bonds (distance) C4'-P energy: -48.419 bonds (distance) P-C4' energy: -57.836 flat angles C4'-P-C4' energy: -45.793 flat angles P-C4'-P energy: -25.972 tors. eta vs tors. theta energy: -72.005 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: 5, replica: 2 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -901.153156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.153156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.553156 (E_RNA) where: Base-Base interactions energy: -526.333 where: short stacking energy: -216.141 Base-Backbone interact. energy: -0.871 local terms energy: -253.349397 where: bonds (distance) C4'-P energy: -52.324 bonds (distance) P-C4' energy: -55.370 flat angles C4'-P-C4' energy: -57.440 flat angles P-C4'-P energy: -33.730 tors. eta vs tors. theta energy: -54.485 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: 6, replica: 8 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -851.404090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.404090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.804090 (E_RNA) where: Base-Base interactions energy: -505.878 where: short stacking energy: -202.984 Base-Backbone interact. energy: 0.344 local terms energy: -225.270856 where: bonds (distance) C4'-P energy: -47.778 bonds (distance) P-C4' energy: -40.283 flat angles C4'-P-C4' energy: -61.976 flat angles P-C4'-P energy: -32.484 tors. eta vs tors. theta energy: -42.749 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: 7, replica: 1 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -754.705517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.705517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.105517 (E_RNA) where: Base-Base interactions energy: -426.750 where: short stacking energy: -190.404 Base-Backbone interact. energy: -1.656 local terms energy: -205.700091 where: bonds (distance) C4'-P energy: -36.579 bonds (distance) P-C4' energy: -52.578 flat angles C4'-P-C4' energy: -49.847 flat angles P-C4'-P energy: -29.087 tors. eta vs tors. theta energy: -37.609 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: 5 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -755.941550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.941550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.941550 (E_RNA) where: Base-Base interactions energy: -424.439 where: short stacking energy: -174.694 Base-Backbone interact. energy: 0.412 local terms energy: -214.913753 where: bonds (distance) C4'-P energy: -39.188 bonds (distance) P-C4' energy: -47.907 flat angles C4'-P-C4' energy: -44.708 flat angles P-C4'-P energy: -36.514 tors. eta vs tors. theta energy: -46.597 Dist. restrs. and SS energy: -117.000 (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: 319 Temperature: 1.300000 Total energy: -693.685676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.685676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.885676 (E_RNA) where: Base-Base interactions energy: -377.950 where: short stacking energy: -153.479 Base-Backbone interact. energy: -0.743 local terms energy: -196.192006 where: bonds (distance) C4'-P energy: -30.543 bonds (distance) P-C4' energy: -54.388 flat angles C4'-P-C4' energy: -41.559 flat angles P-C4'-P energy: -37.021 tors. eta vs tors. theta energy: -32.681 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: 10, replica: 4 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -670.028157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.028157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.028157 (E_RNA) where: Base-Base interactions energy: -364.901 where: short stacking energy: -150.882 Base-Backbone interact. energy: -0.877 local terms energy: -187.250514 where: bonds (distance) C4'-P energy: -43.466 bonds (distance) P-C4' energy: -53.833 flat angles C4'-P-C4' energy: -42.782 flat angles P-C4'-P energy: -23.843 tors. eta vs tors. theta energy: -23.327 Dist. restrs. and SS energy: -117.000 (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: 320 Temperature: 0.900000 Total energy: -1054.140371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.140371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.340371 (E_RNA) where: Base-Base interactions energy: -654.016 where: short stacking energy: -264.726 Base-Backbone interact. energy: -1.408 local terms energy: -279.916346 where: bonds (distance) C4'-P energy: -50.133 bonds (distance) P-C4' energy: -64.951 flat angles C4'-P-C4' energy: -53.129 flat angles P-C4'-P energy: -38.503 tors. eta vs tors. theta energy: -73.201 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: 2, replica: 9 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -1021.232551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.232551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.832551 (E_RNA) where: Base-Base interactions energy: -618.210 where: short stacking energy: -243.229 Base-Backbone interact. energy: -1.634 local terms energy: -278.988831 where: bonds (distance) C4'-P energy: -48.149 bonds (distance) P-C4' energy: -53.630 flat angles C4'-P-C4' energy: -58.382 flat angles P-C4'-P energy: -44.566 tors. eta vs tors. theta energy: -74.262 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: 3, replica: 7 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -982.820287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.820287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.220287 (E_RNA) where: Base-Base interactions energy: -591.476 where: short stacking energy: -251.042 Base-Backbone interact. energy: -2.182 local terms energy: -268.562694 where: bonds (distance) C4'-P energy: -46.728 bonds (distance) P-C4' energy: -51.947 flat angles C4'-P-C4' energy: -62.793 flat angles P-C4'-P energy: -36.404 tors. eta vs tors. theta energy: -70.692 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: 4, replica: 3 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -946.792825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.792825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.192825 (E_RNA) where: Base-Base interactions energy: -569.672 where: short stacking energy: -233.013 Base-Backbone interact. energy: 0.688 local terms energy: -257.209294 where: bonds (distance) C4'-P energy: -44.795 bonds (distance) P-C4' energy: -54.751 flat angles C4'-P-C4' energy: -58.445 flat angles P-C4'-P energy: -38.389 tors. eta vs tors. theta energy: -60.830 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: 5, replica: 2 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -920.798056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.798056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.598056 (E_RNA) where: Base-Base interactions energy: -552.275 where: short stacking energy: -243.337 Base-Backbone interact. energy: -0.833 local terms energy: -252.489359 where: bonds (distance) C4'-P energy: -49.697 bonds (distance) P-C4' energy: -51.153 flat angles C4'-P-C4' energy: -52.218 flat angles P-C4'-P energy: -33.974 tors. eta vs tors. theta energy: -65.448 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: 6, replica: 8 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -852.396166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.396166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.996166 (E_RNA) where: Base-Base interactions energy: -514.004 where: short stacking energy: -202.425 Base-Backbone interact. energy: -2.032 local terms energy: -213.959987 where: bonds (distance) C4'-P energy: -33.613 bonds (distance) P-C4' energy: -50.407 flat angles C4'-P-C4' energy: -51.008 flat angles P-C4'-P energy: -37.128 tors. eta vs tors. theta energy: -41.804 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: 7, replica: 5 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -760.017300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.017300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.617300 (E_RNA) where: Base-Base interactions energy: -434.441 where: short stacking energy: -171.678 Base-Backbone interact. energy: -0.868 local terms energy: -202.307838 where: bonds (distance) C4'-P energy: -48.788 bonds (distance) P-C4' energy: -43.200 flat angles C4'-P-C4' energy: -48.878 flat angles P-C4'-P energy: -29.097 tors. eta vs tors. theta energy: -32.345 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: 8, replica: 1 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -759.607504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.607504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.007504 (E_RNA) where: Base-Base interactions energy: -432.145 where: short stacking energy: -171.530 Base-Backbone interact. energy: 2.129 local terms energy: -208.991821 where: bonds (distance) C4'-P energy: -49.646 bonds (distance) P-C4' energy: -42.106 flat angles C4'-P-C4' energy: -44.548 flat angles P-C4'-P energy: -30.278 tors. eta vs tors. theta energy: -42.415 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: 9, replica: 4 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -725.354489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.354489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.954489 (E_RNA) where: Base-Base interactions energy: -406.031 where: short stacking energy: -167.716 Base-Backbone interact. energy: -0.852 local terms energy: -196.072128 where: bonds (distance) C4'-P energy: -36.172 bonds (distance) P-C4' energy: -50.625 flat angles C4'-P-C4' energy: -46.891 flat angles P-C4'-P energy: -27.378 tors. eta vs tors. theta energy: -35.006 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: 10, replica: 6 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -664.679947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.679947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.079947 (E_RNA) where: Base-Base interactions energy: -346.328 where: short stacking energy: -130.936 Base-Backbone interact. energy: -0.770 local terms energy: -196.982000 where: bonds (distance) C4'-P energy: -49.615 bonds (distance) P-C4' energy: -47.690 flat angles C4'-P-C4' energy: -52.045 flat angles P-C4'-P energy: -25.759 tors. eta vs tors. theta energy: -21.872 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: 1, replica: 10 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -1050.233483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.233483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.833483 (E_RNA) where: Base-Base interactions energy: -656.065 where: short stacking energy: -256.067 Base-Backbone interact. energy: -0.971 local terms energy: -270.797640 where: bonds (distance) C4'-P energy: -50.223 bonds (distance) P-C4' energy: -58.977 flat angles C4'-P-C4' energy: -59.213 flat angles P-C4'-P energy: -30.875 tors. eta vs tors. theta energy: -71.510 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: 2, replica: 9 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -995.551507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.551507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.951507 (E_RNA) where: Base-Base interactions energy: -607.419 where: short stacking energy: -227.893 Base-Backbone interact. energy: -3.625 local terms energy: -263.907558 where: bonds (distance) C4'-P energy: -49.546 bonds (distance) P-C4' energy: -56.228 flat angles C4'-P-C4' energy: -56.068 flat angles P-C4'-P energy: -40.609 tors. eta vs tors. theta energy: -61.456 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: 3, replica: 7 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -1004.135839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.135839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.535839 (E_RNA) where: Base-Base interactions energy: -609.290 where: short stacking energy: -264.264 Base-Backbone interact. energy: 0.448 local terms energy: -274.693602 where: bonds (distance) C4'-P energy: -50.287 bonds (distance) P-C4' energy: -53.643 flat angles C4'-P-C4' energy: -57.553 flat angles P-C4'-P energy: -35.580 tors. eta vs tors. theta energy: -77.630 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: 4, replica: 2 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -922.547220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.547220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.947220 (E_RNA) where: Base-Base interactions energy: -558.357 where: short stacking energy: -240.943 Base-Backbone interact. energy: -0.862 local terms energy: -242.728447 where: bonds (distance) C4'-P energy: -42.415 bonds (distance) P-C4' energy: -60.445 flat angles C4'-P-C4' energy: -50.837 flat angles P-C4'-P energy: -25.895 tors. eta vs tors. theta energy: -63.136 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: 5, replica: 3 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -931.187823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.187823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.787823 (E_RNA) where: Base-Base interactions energy: -573.393 where: short stacking energy: -229.299 Base-Backbone interact. energy: 0.390 local terms energy: -235.784599 where: bonds (distance) C4'-P energy: -44.551 bonds (distance) P-C4' energy: -46.301 flat angles C4'-P-C4' energy: -57.831 flat angles P-C4'-P energy: -27.649 tors. eta vs tors. theta energy: -59.452 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: 6, replica: 8 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -865.109629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.109629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.509629 (E_RNA) where: Base-Base interactions energy: -505.429 where: short stacking energy: -209.326 Base-Backbone interact. energy: 0.424 local terms energy: -239.505443 where: bonds (distance) C4'-P energy: -49.884 bonds (distance) P-C4' energy: -52.582 flat angles C4'-P-C4' energy: -55.519 flat angles P-C4'-P energy: -29.454 tors. eta vs tors. theta energy: -52.067 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: 7, replica: 5 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -770.140757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.140757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.540757 (E_RNA) where: Base-Base interactions energy: -451.103 where: short stacking energy: -187.640 Base-Backbone interact. energy: -1.106 local terms energy: -197.331448 where: bonds (distance) C4'-P energy: -38.823 bonds (distance) P-C4' energy: -40.253 flat angles C4'-P-C4' energy: -49.212 flat angles P-C4'-P energy: -20.918 tors. eta vs tors. theta energy: -48.126 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: 4 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -774.957563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.957563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.957563 (E_RNA) where: Base-Base interactions energy: -451.213 where: short stacking energy: -180.094 Base-Backbone interact. energy: 0.073 local terms energy: -206.817230 where: bonds (distance) C4'-P energy: -42.930 bonds (distance) P-C4' energy: -45.687 flat angles C4'-P-C4' energy: -51.027 flat angles P-C4'-P energy: -31.100 tors. eta vs tors. theta energy: -36.074 Dist. restrs. and SS energy: -117.000 (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: 321 Temperature: 1.300000 Total energy: -706.927093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.927093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.327093 (E_RNA) where: Base-Base interactions energy: -400.107 where: short stacking energy: -183.875 Base-Backbone interact. energy: -0.234 local terms energy: -185.986003 where: bonds (distance) C4'-P energy: -47.049 bonds (distance) P-C4' energy: -38.642 flat angles C4'-P-C4' energy: -27.656 flat angles P-C4'-P energy: -28.684 tors. eta vs tors. theta energy: -43.955 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: 10, replica: 6 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -660.247746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.247746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.847746 (E_RNA) where: Base-Base interactions energy: -370.282 where: short stacking energy: -141.399 Base-Backbone interact. energy: -0.641 local terms energy: -166.923899 where: bonds (distance) C4'-P energy: -40.713 bonds (distance) P-C4' energy: -45.021 flat angles C4'-P-C4' energy: -36.474 flat angles P-C4'-P energy: -26.480 tors. eta vs tors. theta energy: -18.236 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: 10 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -1045.396300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.396300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.996300 (E_RNA) where: Base-Base interactions energy: -651.886 where: short stacking energy: -253.209 Base-Backbone interact. energy: -0.627 local terms energy: -270.483291 where: bonds (distance) C4'-P energy: -53.996 bonds (distance) P-C4' energy: -53.056 flat angles C4'-P-C4' energy: -55.441 flat angles P-C4'-P energy: -42.937 tors. eta vs tors. theta energy: -65.052 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: 2, replica: 9 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -991.829839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.829839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.029839 (E_RNA) where: Base-Base interactions energy: -591.380 where: short stacking energy: -231.920 Base-Backbone interact. energy: -3.170 local terms energy: -278.479496 where: bonds (distance) C4'-P energy: -56.864 bonds (distance) P-C4' energy: -53.519 flat angles C4'-P-C4' energy: -64.191 flat angles P-C4'-P energy: -40.554 tors. eta vs tors. theta energy: -63.352 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: 3, replica: 7 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -1011.553182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.553182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.153182 (E_RNA) where: Base-Base interactions energy: -605.740 where: short stacking energy: -249.036 Base-Backbone interact. energy: -2.085 local terms energy: -281.328217 where: bonds (distance) C4'-P energy: -47.952 bonds (distance) P-C4' energy: -58.331 flat angles C4'-P-C4' energy: -60.507 flat angles P-C4'-P energy: -37.745 tors. eta vs tors. theta energy: -76.793 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: 4, replica: 2 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -933.207746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.207746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.607746 (E_RNA) where: Base-Base interactions energy: -557.632 where: short stacking energy: -240.943 Base-Backbone interact. energy: -0.552 local terms energy: -254.423981 where: bonds (distance) C4'-P energy: -48.607 bonds (distance) P-C4' energy: -39.785 flat angles C4'-P-C4' energy: -53.275 flat angles P-C4'-P energy: -42.421 tors. eta vs tors. theta energy: -70.336 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: 5, replica: 8 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -869.345991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.345991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.745991 (E_RNA) where: Base-Base interactions energy: -512.063 where: short stacking energy: -216.906 Base-Backbone interact. energy: -1.531 local terms energy: -235.151664 where: bonds (distance) C4'-P energy: -42.008 bonds (distance) P-C4' energy: -47.214 flat angles C4'-P-C4' energy: -54.597 flat angles P-C4'-P energy: -43.747 tors. eta vs tors. theta energy: -47.586 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: 6, replica: 3 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -853.180111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.180111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.380111 (E_RNA) where: Base-Base interactions energy: -519.756 where: short stacking energy: -208.924 Base-Backbone interact. energy: -2.444 local terms energy: -212.180723 where: bonds (distance) C4'-P energy: -52.361 bonds (distance) P-C4' energy: -31.552 flat angles C4'-P-C4' energy: -53.829 flat angles P-C4'-P energy: -27.589 tors. eta vs tors. theta energy: -46.850 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: 4 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -835.994863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.994863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.194863 (E_RNA) where: Base-Base interactions energy: -506.334 where: short stacking energy: -197.417 Base-Backbone interact. energy: -0.725 local terms energy: -210.135525 where: bonds (distance) C4'-P energy: -35.569 bonds (distance) P-C4' energy: -50.479 flat angles C4'-P-C4' energy: -48.505 flat angles P-C4'-P energy: -20.917 tors. eta vs tors. theta energy: -54.665 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: 5 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -762.987032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.987032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.587032 (E_RNA) where: Base-Base interactions energy: -440.282 where: short stacking energy: -188.188 Base-Backbone interact. energy: 7.826 local terms energy: -208.131374 where: bonds (distance) C4'-P energy: -48.494 bonds (distance) P-C4' energy: -43.332 flat angles C4'-P-C4' energy: -40.711 flat angles P-C4'-P energy: -26.697 tors. eta vs tors. theta energy: -48.897 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: 9, replica: 6 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -686.955284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.955284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.755284 (E_RNA) where: Base-Base interactions energy: -389.425 where: short stacking energy: -172.421 Base-Backbone interact. energy: 1.465 local terms energy: -183.796077 where: bonds (distance) C4'-P energy: -36.279 bonds (distance) P-C4' energy: -56.332 flat angles C4'-P-C4' energy: -42.690 flat angles P-C4'-P energy: -17.024 tors. eta vs tors. theta energy: -31.471 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: 10, replica: 1 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -688.001379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.001379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.201379 (E_RNA) where: Base-Base interactions energy: -368.548 where: short stacking energy: -158.663 Base-Backbone interact. energy: -0.181 local terms energy: -200.472680 where: bonds (distance) C4'-P energy: -49.682 bonds (distance) P-C4' energy: -43.530 flat angles C4'-P-C4' energy: -47.709 flat angles P-C4'-P energy: -20.677 tors. eta vs tors. theta energy: -38.874 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: 1, replica: 10 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -1062.946212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.946212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.546212 (E_RNA) where: Base-Base interactions energy: -657.967 where: short stacking energy: -273.109 Base-Backbone interact. energy: -0.727 local terms energy: -281.852755 where: bonds (distance) C4'-P energy: -50.559 bonds (distance) P-C4' energy: -54.676 flat angles C4'-P-C4' energy: -57.538 flat angles P-C4'-P energy: -45.748 tors. eta vs tors. theta energy: -73.332 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: 2, replica: 9 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -993.455029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.455029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.055029 (E_RNA) where: Base-Base interactions energy: -587.009 where: short stacking energy: -222.035 Base-Backbone interact. energy: -2.447 local terms energy: -281.598866 where: bonds (distance) C4'-P energy: -59.954 bonds (distance) P-C4' energy: -59.290 flat angles C4'-P-C4' energy: -56.020 flat angles P-C4'-P energy: -39.315 tors. eta vs tors. theta energy: -67.021 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: 3, replica: 7 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -1007.138348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.138348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.538348 (E_RNA) where: Base-Base interactions energy: -614.192 where: short stacking energy: -257.394 Base-Backbone interact. energy: -0.922 local terms energy: -271.424400 where: bonds (distance) C4'-P energy: -51.971 bonds (distance) P-C4' energy: -45.963 flat angles C4'-P-C4' energy: -57.260 flat angles P-C4'-P energy: -41.248 tors. eta vs tors. theta energy: -74.982 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: 4, replica: 2 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -929.558846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.558846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.958846 (E_RNA) where: Base-Base interactions energy: -553.328 where: short stacking energy: -237.822 Base-Backbone interact. energy: -0.899 local terms energy: -254.731832 where: bonds (distance) C4'-P energy: -48.537 bonds (distance) P-C4' energy: -54.662 flat angles C4'-P-C4' energy: -59.560 flat angles P-C4'-P energy: -36.003 tors. eta vs tors. theta energy: -55.969 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: 5, replica: 8 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -885.855824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.855824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.055824 (E_RNA) where: Base-Base interactions energy: -527.629 where: short stacking energy: -201.246 Base-Backbone interact. energy: -1.502 local terms energy: -237.924376 where: bonds (distance) C4'-P energy: -52.351 bonds (distance) P-C4' energy: -54.352 flat angles C4'-P-C4' energy: -50.922 flat angles P-C4'-P energy: -36.720 tors. eta vs tors. theta energy: -43.579 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: 6, replica: 4 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -902.065638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.065638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.265638 (E_RNA) where: Base-Base interactions energy: -521.178 where: short stacking energy: -217.785 Base-Backbone interact. energy: -0.574 local terms energy: -261.513090 where: bonds (distance) C4'-P energy: -45.638 bonds (distance) P-C4' energy: -65.070 flat angles C4'-P-C4' energy: -60.184 flat angles P-C4'-P energy: -30.018 tors. eta vs tors. theta energy: -60.603 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: 3 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -848.649012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.649012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.249012 (E_RNA) where: Base-Base interactions energy: -484.020 where: short stacking energy: -201.920 Base-Backbone interact. energy: -2.657 local terms energy: -239.571147 where: bonds (distance) C4'-P energy: -53.901 bonds (distance) P-C4' energy: -54.798 flat angles C4'-P-C4' energy: -49.080 flat angles P-C4'-P energy: -24.734 tors. eta vs tors. theta energy: -57.058 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: 8, replica: 5 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -797.597401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.597401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.197401 (E_RNA) where: Base-Base interactions energy: -465.969 where: short stacking energy: -179.423 Base-Backbone interact. energy: -0.953 local terms energy: -208.275189 where: bonds (distance) C4'-P energy: -49.514 bonds (distance) P-C4' energy: -45.829 flat angles C4'-P-C4' energy: -50.265 flat angles P-C4'-P energy: -23.713 tors. eta vs tors. theta energy: -38.954 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: 9, replica: 6 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -682.008207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.008207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.608207 (E_RNA) where: Base-Base interactions energy: -364.210 where: short stacking energy: -146.288 Base-Backbone interact. energy: 1.406 local terms energy: -196.803770 where: bonds (distance) C4'-P energy: -49.536 bonds (distance) P-C4' energy: -53.312 flat angles C4'-P-C4' energy: -45.349 flat angles P-C4'-P energy: -29.893 tors. eta vs tors. theta energy: -18.714 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: 10, replica: 1 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -713.596377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.596377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.396377 (E_RNA) where: Base-Base interactions energy: -412.626 where: short stacking energy: -170.818 Base-Backbone interact. energy: -1.146 local terms energy: -184.624394 where: bonds (distance) C4'-P energy: -40.093 bonds (distance) P-C4' energy: -34.781 flat angles C4'-P-C4' energy: -38.832 flat angles P-C4'-P energy: -34.218 tors. eta vs tors. theta energy: -36.700 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: 10 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -1046.625178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.625178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.225178 (E_RNA) where: Base-Base interactions energy: -652.477 where: short stacking energy: -279.320 Base-Backbone interact. energy: 2.285 local terms energy: -274.033421 where: bonds (distance) C4'-P energy: -49.506 bonds (distance) P-C4' energy: -57.961 flat angles C4'-P-C4' energy: -55.347 flat angles P-C4'-P energy: -39.177 tors. eta vs tors. theta energy: -72.042 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: 2, replica: 9 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -1005.514079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.514079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.914079 (E_RNA) where: Base-Base interactions energy: -617.438 where: short stacking energy: -244.172 Base-Backbone interact. energy: 0.676 local terms energy: -268.151682 where: bonds (distance) C4'-P energy: -48.107 bonds (distance) P-C4' energy: -54.991 flat angles C4'-P-C4' energy: -64.515 flat angles P-C4'-P energy: -35.762 tors. eta vs tors. theta energy: -64.777 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: 3, replica: 7 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -999.015939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.015939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.415939 (E_RNA) where: Base-Base interactions energy: -617.208 where: short stacking energy: -240.383 Base-Backbone interact. energy: -0.579 local terms energy: -260.628860 where: bonds (distance) C4'-P energy: -46.917 bonds (distance) P-C4' energy: -51.822 flat angles C4'-P-C4' energy: -52.838 flat angles P-C4'-P energy: -37.815 tors. eta vs tors. theta energy: -71.237 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: 4, replica: 2 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -965.346871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.346871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.946871 (E_RNA) where: Base-Base interactions energy: -573.504 where: short stacking energy: -256.804 Base-Backbone interact. energy: -1.825 local terms energy: -267.618093 where: bonds (distance) C4'-P energy: -40.903 bonds (distance) P-C4' energy: -48.210 flat angles C4'-P-C4' energy: -64.103 flat angles P-C4'-P energy: -40.582 tors. eta vs tors. theta energy: -73.820 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: 5, replica: 8 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -894.881760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.881760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.481760 (E_RNA) where: Base-Base interactions energy: -511.739 where: short stacking energy: -225.588 Base-Backbone interact. energy: -1.046 local terms energy: -259.696297 where: bonds (distance) C4'-P energy: -47.410 bonds (distance) P-C4' energy: -55.098 flat angles C4'-P-C4' energy: -61.450 flat angles P-C4'-P energy: -34.255 tors. eta vs tors. theta energy: -61.483 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: 6, replica: 4 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -881.047450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.047450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.647450 (E_RNA) where: Base-Base interactions energy: -523.423 where: short stacking energy: -218.835 Base-Backbone interact. energy: -0.558 local terms energy: -234.666226 where: bonds (distance) C4'-P energy: -43.675 bonds (distance) P-C4' energy: -51.717 flat angles C4'-P-C4' energy: -47.692 flat angles P-C4'-P energy: -32.443 tors. eta vs tors. theta energy: -59.140 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: 7, replica: 3 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -841.957243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.957243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.557243 (E_RNA) where: Base-Base interactions energy: -473.085 where: short stacking energy: -193.525 Base-Backbone interact. energy: -2.555 local terms energy: -243.917341 where: bonds (distance) C4'-P energy: -53.985 bonds (distance) P-C4' energy: -41.109 flat angles C4'-P-C4' energy: -53.539 flat angles P-C4'-P energy: -37.747 tors. eta vs tors. theta energy: -57.537 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: 8, replica: 5 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -806.980014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.980014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.980014 (E_RNA) where: Base-Base interactions energy: -452.607 where: short stacking energy: -189.510 Base-Backbone interact. energy: -2.334 local terms energy: -235.038769 where: bonds (distance) C4'-P energy: -48.033 bonds (distance) P-C4' energy: -48.955 flat angles C4'-P-C4' energy: -55.460 flat angles P-C4'-P energy: -30.728 tors. eta vs tors. theta energy: -51.863 Dist. restrs. and SS energy: -117.000 (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: 324 Temperature: 1.300000 Total energy: -716.552983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.552983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.152983 (E_RNA) where: Base-Base interactions energy: -398.810 where: short stacking energy: -141.224 Base-Backbone interact. energy: -0.312 local terms energy: -195.031707 where: bonds (distance) C4'-P energy: -50.638 bonds (distance) P-C4' energy: -47.010 flat angles C4'-P-C4' energy: -46.707 flat angles P-C4'-P energy: -28.059 tors. eta vs tors. theta energy: -22.619 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: 10, replica: 6 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -685.432939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.432939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.632939 (E_RNA) where: Base-Base interactions energy: -372.646 where: short stacking energy: -150.539 Base-Backbone interact. energy: 3.502 local terms energy: -197.489277 where: bonds (distance) C4'-P energy: -38.606 bonds (distance) P-C4' energy: -48.071 flat angles C4'-P-C4' energy: -44.428 flat angles P-C4'-P energy: -38.430 tors. eta vs tors. theta energy: -27.954 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: 1, replica: 10 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -1061.948997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.948997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.548997 (E_RNA) where: Base-Base interactions energy: -648.826 where: short stacking energy: -280.440 Base-Backbone interact. energy: 0.475 local terms energy: -291.197426 where: bonds (distance) C4'-P energy: -56.587 bonds (distance) P-C4' energy: -52.426 flat angles C4'-P-C4' energy: -59.902 flat angles P-C4'-P energy: -42.951 tors. eta vs tors. theta energy: -79.330 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: 2, replica: 7 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -1019.561859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.561859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.961859 (E_RNA) where: Base-Base interactions energy: -612.748 where: short stacking energy: -254.286 Base-Backbone interact. energy: -0.424 local terms energy: -285.790053 where: bonds (distance) C4'-P energy: -59.830 bonds (distance) P-C4' energy: -55.645 flat angles C4'-P-C4' energy: -65.398 flat angles P-C4'-P energy: -33.124 tors. eta vs tors. theta energy: -71.792 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: 3, replica: 9 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -981.239977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.239977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.439977 (E_RNA) where: Base-Base interactions energy: -596.790 where: short stacking energy: -226.964 Base-Backbone interact. energy: -0.855 local terms energy: -264.795564 where: bonds (distance) C4'-P energy: -49.109 bonds (distance) P-C4' energy: -59.059 flat angles C4'-P-C4' energy: -49.103 flat angles P-C4'-P energy: -43.186 tors. eta vs tors. theta energy: -64.339 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: 4, replica: 2 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -948.307377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.307377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.507377 (E_RNA) where: Base-Base interactions energy: -548.740 where: short stacking energy: -240.995 Base-Backbone interact. energy: 0.927 local terms energy: -281.694347 where: bonds (distance) C4'-P energy: -49.711 bonds (distance) P-C4' energy: -60.724 flat angles C4'-P-C4' energy: -59.175 flat angles P-C4'-P energy: -42.245 tors. eta vs tors. theta energy: -69.838 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: 5, replica: 8 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -934.235122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.235122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.835122 (E_RNA) where: Base-Base interactions energy: -563.711 where: short stacking energy: -235.178 Base-Backbone interact. energy: -0.357 local terms energy: -247.766622 where: bonds (distance) C4'-P energy: -45.811 bonds (distance) P-C4' energy: -49.370 flat angles C4'-P-C4' energy: -49.895 flat angles P-C4'-P energy: -37.101 tors. eta vs tors. theta energy: -65.589 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: 6, replica: 4 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -910.572487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.572487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.172487 (E_RNA) where: Base-Base interactions energy: -530.415 where: short stacking energy: -220.041 Base-Backbone interact. energy: -1.285 local terms energy: -256.472339 where: bonds (distance) C4'-P energy: -45.827 bonds (distance) P-C4' energy: -58.295 flat angles C4'-P-C4' energy: -55.775 flat angles P-C4'-P energy: -36.649 tors. eta vs tors. theta energy: -59.925 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: 7, replica: 3 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -843.521213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.521213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.121213 (E_RNA) where: Base-Base interactions energy: -504.145 where: short stacking energy: -206.991 Base-Backbone interact. energy: -0.339 local terms energy: -225.636472 where: bonds (distance) C4'-P energy: -44.106 bonds (distance) P-C4' energy: -53.915 flat angles C4'-P-C4' energy: -40.967 flat angles P-C4'-P energy: -34.280 tors. eta vs tors. theta energy: -52.367 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: 1 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -796.857270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.857270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.457270 (E_RNA) where: Base-Base interactions energy: -459.939 where: short stacking energy: -180.014 Base-Backbone interact. energy: -1.153 local terms energy: -213.365401 where: bonds (distance) C4'-P energy: -40.405 bonds (distance) P-C4' energy: -45.691 flat angles C4'-P-C4' energy: -51.196 flat angles P-C4'-P energy: -30.809 tors. eta vs tors. theta energy: -45.264 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: 9, replica: 5 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -773.810526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.810526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.210526 (E_RNA) where: Base-Base interactions energy: -445.321 where: short stacking energy: -188.034 Base-Backbone interact. energy: 3.151 local terms energy: -211.040817 where: bonds (distance) C4'-P energy: -35.512 bonds (distance) P-C4' energy: -48.909 flat angles C4'-P-C4' energy: -44.544 flat angles P-C4'-P energy: -39.767 tors. eta vs tors. theta energy: -42.310 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: 10, replica: 6 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -681.817212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.817212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.417212 (E_RNA) where: Base-Base interactions energy: -370.273 where: short stacking energy: -147.880 Base-Backbone interact. energy: -0.369 local terms energy: -188.776101 where: bonds (distance) C4'-P energy: -36.037 bonds (distance) P-C4' energy: -35.008 flat angles C4'-P-C4' energy: -49.175 flat angles P-C4'-P energy: -33.880 tors. eta vs tors. theta energy: -34.676 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: 7 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -1017.466704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.466704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.666704 (E_RNA) where: Base-Base interactions energy: -625.179 where: short stacking energy: -256.540 Base-Backbone interact. energy: -0.720 local terms energy: -272.768336 where: bonds (distance) C4'-P energy: -56.455 bonds (distance) P-C4' energy: -52.179 flat angles C4'-P-C4' energy: -57.857 flat angles P-C4'-P energy: -39.250 tors. eta vs tors. theta energy: -67.028 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: 2, replica: 10 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -1043.755439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.755439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.355440 (E_RNA) where: Base-Base interactions energy: -631.503 where: short stacking energy: -271.034 Base-Backbone interact. energy: -0.829 local terms energy: -289.023863 where: bonds (distance) C4'-P energy: -57.636 bonds (distance) P-C4' energy: -48.409 flat angles C4'-P-C4' energy: -55.407 flat angles P-C4'-P energy: -44.523 tors. eta vs tors. theta energy: -83.048 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: 3, replica: 2 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -973.684426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.684426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.484426 (E_RNA) where: Base-Base interactions energy: -577.757 where: short stacking energy: -256.226 Base-Backbone interact. energy: -0.175 local terms energy: -280.551863 where: bonds (distance) C4'-P energy: -53.515 bonds (distance) P-C4' energy: -54.201 flat angles C4'-P-C4' energy: -59.028 flat angles P-C4'-P energy: -41.559 tors. eta vs tors. theta energy: -72.249 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: 4, replica: 9 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -963.222465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.222465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.822465 (E_RNA) where: Base-Base interactions energy: -582.147 where: short stacking energy: -232.718 Base-Backbone interact. energy: -0.458 local terms energy: -258.217043 where: bonds (distance) C4'-P energy: -51.146 bonds (distance) P-C4' energy: -55.841 flat angles C4'-P-C4' energy: -58.674 flat angles P-C4'-P energy: -37.193 tors. eta vs tors. theta energy: -55.363 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: 5, replica: 8 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -930.900005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.900005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.500005 (E_RNA) where: Base-Base interactions energy: -549.725 where: short stacking energy: -222.113 Base-Backbone interact. energy: -1.283 local terms energy: -257.491191 where: bonds (distance) C4'-P energy: -60.530 bonds (distance) P-C4' energy: -50.078 flat angles C4'-P-C4' energy: -51.705 flat angles P-C4'-P energy: -32.387 tors. eta vs tors. theta energy: -62.790 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: 6, replica: 4 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -906.163067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.163067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.763067 (E_RNA) where: Base-Base interactions energy: -542.788 where: short stacking energy: -203.048 Base-Backbone interact. energy: -1.342 local terms energy: -239.633236 where: bonds (distance) C4'-P energy: -52.170 bonds (distance) P-C4' energy: -48.783 flat angles C4'-P-C4' energy: -48.733 flat angles P-C4'-P energy: -31.359 tors. eta vs tors. theta energy: -58.588 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: 7, replica: 3 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -878.405602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.405602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.405602 (E_RNA) where: Base-Base interactions energy: -521.108 where: short stacking energy: -208.734 Base-Backbone interact. energy: -0.994 local terms energy: -239.303219 where: bonds (distance) C4'-P energy: -51.831 bonds (distance) P-C4' energy: -46.968 flat angles C4'-P-C4' energy: -61.291 flat angles P-C4'-P energy: -27.613 tors. eta vs tors. theta energy: -51.599 Dist. restrs. and SS energy: -117.000 (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: 326 Temperature: 1.250000 Total energy: -761.444612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.444612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.644612 (E_RNA) where: Base-Base interactions energy: -414.435 where: short stacking energy: -173.714 Base-Backbone interact. energy: -0.311 local terms energy: -227.898577 where: bonds (distance) C4'-P energy: -48.464 bonds (distance) P-C4' energy: -48.049 flat angles C4'-P-C4' energy: -54.268 flat angles P-C4'-P energy: -31.910 tors. eta vs tors. theta energy: -45.207 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: 9, replica: 5 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -731.322862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.322862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.322862 (E_RNA) where: Base-Base interactions energy: -411.097 where: short stacking energy: -163.389 Base-Backbone interact. energy: -1.871 local terms energy: -201.354793 where: bonds (distance) C4'-P energy: -39.428 bonds (distance) P-C4' energy: -45.407 flat angles C4'-P-C4' energy: -53.332 flat angles P-C4'-P energy: -30.594 tors. eta vs tors. theta energy: -32.594 Dist. restrs. and SS energy: -117.000 (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: 326 Temperature: 1.350000 Total energy: -678.387808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.387808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.987808 (E_RNA) where: Base-Base interactions energy: -361.354 where: short stacking energy: -151.390 Base-Backbone interact. energy: 1.031 local terms energy: -195.664965 where: bonds (distance) C4'-P energy: -44.201 bonds (distance) P-C4' energy: -49.695 flat angles C4'-P-C4' energy: -38.722 flat angles P-C4'-P energy: -25.008 tors. eta vs tors. theta energy: -38.040 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: 7 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -1020.677177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.677177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.277177 (E_RNA) where: Base-Base interactions energy: -627.528 where: short stacking energy: -237.283 Base-Backbone interact. energy: -0.579 local terms energy: -270.170151 where: bonds (distance) C4'-P energy: -51.013 bonds (distance) P-C4' energy: -56.883 flat angles C4'-P-C4' energy: -56.541 flat angles P-C4'-P energy: -37.488 tors. eta vs tors. theta energy: -68.245 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: 2, replica: 10 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -1035.525541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.525541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.925541 (E_RNA) where: Base-Base interactions energy: -646.779 where: short stacking energy: -280.265 Base-Backbone interact. energy: -0.711 local terms energy: -267.434879 where: bonds (distance) C4'-P energy: -48.522 bonds (distance) P-C4' energy: -46.341 flat angles C4'-P-C4' energy: -58.567 flat angles P-C4'-P energy: -40.306 tors. eta vs tors. theta energy: -73.698 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: 3, replica: 2 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -961.805840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.805840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.205840 (E_RNA) where: Base-Base interactions energy: -563.263 where: short stacking energy: -248.458 Base-Backbone interact. energy: 2.854 local terms energy: -280.796934 where: bonds (distance) C4'-P energy: -48.274 bonds (distance) P-C4' energy: -60.853 flat angles C4'-P-C4' energy: -52.752 flat angles P-C4'-P energy: -43.898 tors. eta vs tors. theta energy: -75.019 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: 4, replica: 9 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -956.685941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.685941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.285941 (E_RNA) where: Base-Base interactions energy: -588.756 where: short stacking energy: -224.228 Base-Backbone interact. energy: 0.154 local terms energy: -245.683600 where: bonds (distance) C4'-P energy: -45.708 bonds (distance) P-C4' energy: -44.724 flat angles C4'-P-C4' energy: -58.668 flat angles P-C4'-P energy: -29.435 tors. eta vs tors. theta energy: -67.148 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: 5, replica: 8 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -900.791497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.791497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.391497 (E_RNA) where: Base-Base interactions energy: -538.273 where: short stacking energy: -233.577 Base-Backbone interact. energy: 1.214 local terms energy: -241.332692 where: bonds (distance) C4'-P energy: -58.157 bonds (distance) P-C4' energy: -39.084 flat angles C4'-P-C4' energy: -52.770 flat angles P-C4'-P energy: -34.648 tors. eta vs tors. theta energy: -56.674 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: 6, replica: 4 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -901.997156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.997156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.597156 (E_RNA) where: Base-Base interactions energy: -548.003 where: short stacking energy: -220.406 Base-Backbone interact. energy: -0.681 local terms energy: -230.912760 where: bonds (distance) C4'-P energy: -40.908 bonds (distance) P-C4' energy: -51.287 flat angles C4'-P-C4' energy: -51.962 flat angles P-C4'-P energy: -33.110 tors. eta vs tors. theta energy: -53.646 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: 7, replica: 3 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -834.905162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.905162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.305162 (E_RNA) where: Base-Base interactions energy: -485.626 where: short stacking energy: -193.598 Base-Backbone interact. energy: -0.751 local terms energy: -227.928377 where: bonds (distance) C4'-P energy: -45.590 bonds (distance) P-C4' energy: -51.000 flat angles C4'-P-C4' energy: -47.255 flat angles P-C4'-P energy: -42.715 tors. eta vs tors. theta energy: -41.368 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: 1 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -717.716749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.716749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.116749 (E_RNA) where: Base-Base interactions energy: -409.314 where: short stacking energy: -170.375 Base-Backbone interact. energy: -1.137 local terms energy: -186.665614 where: bonds (distance) C4'-P energy: -36.264 bonds (distance) P-C4' energy: -42.609 flat angles C4'-P-C4' energy: -46.116 flat angles P-C4'-P energy: -22.017 tors. eta vs tors. theta energy: -39.659 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: 9, replica: 5 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -726.322262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.322262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.722262 (E_RNA) where: Base-Base interactions energy: -404.203 where: short stacking energy: -168.143 Base-Backbone interact. energy: 6.224 local terms energy: -207.743322 where: bonds (distance) C4'-P energy: -50.456 bonds (distance) P-C4' energy: -36.656 flat angles C4'-P-C4' energy: -52.476 flat angles P-C4'-P energy: -37.640 tors. eta vs tors. theta energy: -30.515 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: 10, replica: 6 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -683.103629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.103629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.703629 (E_RNA) where: Base-Base interactions energy: -374.927 where: short stacking energy: -159.557 Base-Backbone interact. energy: 0.294 local terms energy: -186.070646 where: bonds (distance) C4'-P energy: -32.857 bonds (distance) P-C4' energy: -42.104 flat angles C4'-P-C4' energy: -53.009 flat angles P-C4'-P energy: -28.407 tors. eta vs tors. theta energy: -29.694 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: 7 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -1034.731185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.731185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.331185 (E_RNA) where: Base-Base interactions energy: -639.567 where: short stacking energy: -246.304 Base-Backbone interact. energy: -1.850 local terms energy: -270.915043 where: bonds (distance) C4'-P energy: -52.555 bonds (distance) P-C4' energy: -53.625 flat angles C4'-P-C4' energy: -59.691 flat angles P-C4'-P energy: -33.084 tors. eta vs tors. theta energy: -71.960 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: 2, replica: 10 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -1041.958172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.958172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.558172 (E_RNA) where: Base-Base interactions energy: -639.647 where: short stacking energy: -262.988 Base-Backbone interact. energy: -0.130 local terms energy: -279.780473 where: bonds (distance) C4'-P energy: -57.599 bonds (distance) P-C4' energy: -51.743 flat angles C4'-P-C4' energy: -52.534 flat angles P-C4'-P energy: -39.623 tors. eta vs tors. theta energy: -78.283 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: 3, replica: 9 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -983.222769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.222769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.622769 (E_RNA) where: Base-Base interactions energy: -600.126 where: short stacking energy: -244.090 Base-Backbone interact. energy: -2.408 local terms energy: -260.088614 where: bonds (distance) C4'-P energy: -51.877 bonds (distance) P-C4' energy: -50.442 flat angles C4'-P-C4' energy: -55.745 flat angles P-C4'-P energy: -38.054 tors. eta vs tors. theta energy: -63.971 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: 4, replica: 2 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -941.957070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.957070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.357070 (E_RNA) where: Base-Base interactions energy: -554.759 where: short stacking energy: -243.284 Base-Backbone interact. energy: 0.523 local terms energy: -267.120161 where: bonds (distance) C4'-P energy: -58.008 bonds (distance) P-C4' energy: -53.311 flat angles C4'-P-C4' energy: -50.211 flat angles P-C4'-P energy: -39.023 tors. eta vs tors. theta energy: -66.567 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: 5, replica: 4 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -958.829800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.829800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.429800 (E_RNA) where: Base-Base interactions energy: -583.497 where: short stacking energy: -238.490 Base-Backbone interact. energy: -1.482 local terms energy: -251.450697 where: bonds (distance) C4'-P energy: -50.727 bonds (distance) P-C4' energy: -53.820 flat angles C4'-P-C4' energy: -48.286 flat angles P-C4'-P energy: -28.723 tors. eta vs tors. theta energy: -69.895 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: 6, replica: 8 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -866.456874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.456874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.656874 (E_RNA) where: Base-Base interactions energy: -512.622 where: short stacking energy: -198.115 Base-Backbone interact. energy: -2.880 local terms energy: -232.155052 where: bonds (distance) C4'-P energy: -48.813 bonds (distance) P-C4' energy: -48.307 flat angles C4'-P-C4' energy: -55.047 flat angles P-C4'-P energy: -23.749 tors. eta vs tors. theta energy: -56.239 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: 1 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -728.023734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.023734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.623734 (E_RNA) where: Base-Base interactions energy: -410.536 where: short stacking energy: -160.946 Base-Backbone interact. energy: -1.255 local terms energy: -193.832416 where: bonds (distance) C4'-P energy: -32.319 bonds (distance) P-C4' energy: -48.282 flat angles C4'-P-C4' energy: -43.196 flat angles P-C4'-P energy: -34.006 tors. eta vs tors. theta energy: -36.029 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: 8, replica: 3 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -802.334199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.334199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.734199 (E_RNA) where: Base-Base interactions energy: -471.812 where: short stacking energy: -184.415 Base-Backbone interact. energy: -1.553 local terms energy: -208.368531 where: bonds (distance) C4'-P energy: -50.861 bonds (distance) P-C4' energy: -46.822 flat angles C4'-P-C4' energy: -40.397 flat angles P-C4'-P energy: -24.075 tors. eta vs tors. theta energy: -46.213 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: 9, replica: 5 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -722.422490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.422490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.422490 (E_RNA) where: Base-Base interactions energy: -419.667 where: short stacking energy: -166.198 Base-Backbone interact. energy: -0.520 local terms energy: -185.235294 where: bonds (distance) C4'-P energy: -32.116 bonds (distance) P-C4' energy: -36.060 flat angles C4'-P-C4' energy: -50.155 flat angles P-C4'-P energy: -26.396 tors. eta vs tors. theta energy: -40.508 Dist. restrs. and SS energy: -117.000 (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: 328 Temperature: 1.350000 Total energy: -676.639513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.639513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.039514 (E_RNA) where: Base-Base interactions energy: -360.946 where: short stacking energy: -141.310 Base-Backbone interact. energy: 1.683 local terms energy: -196.776514 where: bonds (distance) C4'-P energy: -52.013 bonds (distance) P-C4' energy: -35.582 flat angles C4'-P-C4' energy: -49.988 flat angles P-C4'-P energy: -30.546 tors. eta vs tors. theta energy: -28.648 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: 1, replica: 7 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -1045.230493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.230493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.830493 (E_RNA) where: Base-Base interactions energy: -647.684 where: short stacking energy: -253.047 Base-Backbone interact. energy: -1.035 local terms energy: -274.111030 where: bonds (distance) C4'-P energy: -54.157 bonds (distance) P-C4' energy: -49.324 flat angles C4'-P-C4' energy: -62.354 flat angles P-C4'-P energy: -38.144 tors. eta vs tors. theta energy: -70.132 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: 2, replica: 10 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -1049.491857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.491857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.091857 (E_RNA) where: Base-Base interactions energy: -634.868 where: short stacking energy: -256.101 Base-Backbone interact. energy: -0.416 local terms energy: -291.807900 where: bonds (distance) C4'-P energy: -48.988 bonds (distance) P-C4' energy: -60.954 flat angles C4'-P-C4' energy: -62.542 flat angles P-C4'-P energy: -41.486 tors. eta vs tors. theta energy: -77.838 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: 3, replica: 9 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -987.976302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.976302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.176302 (E_RNA) where: Base-Base interactions energy: -604.446 where: short stacking energy: -247.625 Base-Backbone interact. energy: -1.490 local terms energy: -263.239516 where: bonds (distance) C4'-P energy: -48.176 bonds (distance) P-C4' energy: -51.665 flat angles C4'-P-C4' energy: -59.038 flat angles P-C4'-P energy: -38.363 tors. eta vs tors. theta energy: -65.997 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: 4, replica: 4 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -964.139207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.139207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.739207 (E_RNA) where: Base-Base interactions energy: -579.113 where: short stacking energy: -248.882 Base-Backbone interact. energy: -0.815 local terms energy: -261.811204 where: bonds (distance) C4'-P energy: -39.443 bonds (distance) P-C4' energy: -47.905 flat angles C4'-P-C4' energy: -66.843 flat angles P-C4'-P energy: -34.179 tors. eta vs tors. theta energy: -73.442 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: 5, replica: 2 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -926.219053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.219053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.419053 (E_RNA) where: Base-Base interactions energy: -545.803 where: short stacking energy: -231.711 Base-Backbone interact. energy: -0.662 local terms energy: -260.954444 where: bonds (distance) C4'-P energy: -55.766 bonds (distance) P-C4' energy: -55.187 flat angles C4'-P-C4' energy: -51.935 flat angles P-C4'-P energy: -33.720 tors. eta vs tors. theta energy: -64.347 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: 6, replica: 8 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -886.799766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.799766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.199766 (E_RNA) where: Base-Base interactions energy: -542.942 where: short stacking energy: -208.476 Base-Backbone interact. energy: -0.892 local terms energy: -222.365175 where: bonds (distance) C4'-P energy: -47.365 bonds (distance) P-C4' energy: -37.811 flat angles C4'-P-C4' energy: -48.398 flat angles P-C4'-P energy: -28.482 tors. eta vs tors. theta energy: -60.309 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: 7, replica: 1 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -767.143214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.143214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.743214 (E_RNA) where: Base-Base interactions energy: -417.962 where: short stacking energy: -192.029 Base-Backbone interact. energy: -1.463 local terms energy: -225.317709 where: bonds (distance) C4'-P energy: -46.743 bonds (distance) P-C4' energy: -48.619 flat angles C4'-P-C4' energy: -43.871 flat angles P-C4'-P energy: -35.576 tors. eta vs tors. theta energy: -50.509 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: 8, replica: 5 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -718.606232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.606232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.806232 (E_RNA) where: Base-Base interactions energy: -397.796 where: short stacking energy: -165.369 Base-Backbone interact. energy: -2.820 local terms energy: -199.190653 where: bonds (distance) C4'-P energy: -51.347 bonds (distance) P-C4' energy: -42.148 flat angles C4'-P-C4' energy: -48.763 flat angles P-C4'-P energy: -25.600 tors. eta vs tors. theta energy: -31.332 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: 9, replica: 3 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -725.361753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.361753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.361753 (E_RNA) where: Base-Base interactions energy: -398.764 where: short stacking energy: -158.199 Base-Backbone interact. energy: 0.851 local terms energy: -210.448946 where: bonds (distance) C4'-P energy: -52.969 bonds (distance) P-C4' energy: -43.833 flat angles C4'-P-C4' energy: -50.301 flat angles P-C4'-P energy: -33.276 tors. eta vs tors. theta energy: -30.070 Dist. restrs. and SS energy: -117.000 (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: 329 Temperature: 1.350000 Total energy: -655.351336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.351336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.751336 (E_RNA) where: Base-Base interactions energy: -341.334 where: short stacking energy: -124.154 Base-Backbone interact. energy: 2.468 local terms energy: -195.885423 where: bonds (distance) C4'-P energy: -53.889 bonds (distance) P-C4' energy: -53.007 flat angles C4'-P-C4' energy: -46.805 flat angles P-C4'-P energy: -32.015 tors. eta vs tors. theta energy: -10.169 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: 1, replica: 10 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -1066.364795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.364795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.964795 (E_RNA) where: Base-Base interactions energy: -659.246 where: short stacking energy: -259.063 Base-Backbone interact. energy: 1.360 local terms energy: -286.079083 where: bonds (distance) C4'-P energy: -56.853 bonds (distance) P-C4' energy: -63.595 flat angles C4'-P-C4' energy: -55.614 flat angles P-C4'-P energy: -38.554 tors. eta vs tors. theta energy: -71.463 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: 2, replica: 7 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -1018.214926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.214926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.814926 (E_RNA) where: Base-Base interactions energy: -621.450 where: short stacking energy: -246.724 Base-Backbone interact. energy: -1.008 local terms energy: -273.356269 where: bonds (distance) C4'-P energy: -50.733 bonds (distance) P-C4' energy: -56.966 flat angles C4'-P-C4' energy: -59.277 flat angles P-C4'-P energy: -34.802 tors. eta vs tors. theta energy: -71.578 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: 3, replica: 4 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -977.061683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.061683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.661683 (E_RNA) where: Base-Base interactions energy: -600.839 where: short stacking energy: -253.618 Base-Backbone interact. energy: -1.623 local terms energy: -252.200401 where: bonds (distance) C4'-P energy: -49.810 bonds (distance) P-C4' energy: -41.479 flat angles C4'-P-C4' energy: -60.044 flat angles P-C4'-P energy: -36.280 tors. eta vs tors. theta energy: -64.587 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: 4, replica: 9 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -961.241474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.241474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.641474 (E_RNA) where: Base-Base interactions energy: -566.077 where: short stacking energy: -221.215 Base-Backbone interact. energy: 0.218 local terms energy: -274.782598 where: bonds (distance) C4'-P energy: -55.472 bonds (distance) P-C4' energy: -51.762 flat angles C4'-P-C4' energy: -58.764 flat angles P-C4'-P energy: -39.254 tors. eta vs tors. theta energy: -69.530 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: 5, replica: 8 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -935.334420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.334420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.734420 (E_RNA) where: Base-Base interactions energy: -581.129 where: short stacking energy: -239.469 Base-Backbone interact. energy: -1.056 local terms energy: -232.548857 where: bonds (distance) C4'-P energy: -44.832 bonds (distance) P-C4' energy: -36.257 flat angles C4'-P-C4' energy: -41.657 flat angles P-C4'-P energy: -39.493 tors. eta vs tors. theta energy: -70.308 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: 6, replica: 2 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -886.418475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.418475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.818475 (E_RNA) where: Base-Base interactions energy: -522.728 where: short stacking energy: -207.551 Base-Backbone interact. energy: 1.164 local terms energy: -244.255115 where: bonds (distance) C4'-P energy: -39.241 bonds (distance) P-C4' energy: -52.701 flat angles C4'-P-C4' energy: -57.726 flat angles P-C4'-P energy: -35.684 tors. eta vs tors. theta energy: -58.904 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: 7, replica: 1 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -825.520425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.520425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.120425 (E_RNA) where: Base-Base interactions energy: -472.772 where: short stacking energy: -200.696 Base-Backbone interact. energy: 0.515 local terms energy: -230.863152 where: bonds (distance) C4'-P energy: -42.273 bonds (distance) P-C4' energy: -54.680 flat angles C4'-P-C4' energy: -36.035 flat angles P-C4'-P energy: -44.036 tors. eta vs tors. theta energy: -53.840 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: 8, replica: 5 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -786.276809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.276809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.276809 (E_RNA) where: Base-Base interactions energy: -437.372 where: short stacking energy: -178.355 Base-Backbone interact. energy: -0.440 local terms energy: -231.464232 where: bonds (distance) C4'-P energy: -51.013 bonds (distance) P-C4' energy: -54.497 flat angles C4'-P-C4' energy: -42.983 flat angles P-C4'-P energy: -33.169 tors. eta vs tors. theta energy: -49.802 Dist. restrs. and SS energy: -117.000 (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: 330 Temperature: 1.300000 Total energy: -730.552814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.552814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.152814 (E_RNA) where: Base-Base interactions energy: -387.471 where: short stacking energy: -157.540 Base-Backbone interact. energy: -0.832 local terms energy: -219.849590 where: bonds (distance) C4'-P energy: -49.516 bonds (distance) P-C4' energy: -57.685 flat angles C4'-P-C4' energy: -45.967 flat angles P-C4'-P energy: -32.919 tors. eta vs tors. theta energy: -33.763 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: 10, replica: 6 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -667.437766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.437766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.237766 (E_RNA) where: Base-Base interactions energy: -364.964 where: short stacking energy: -149.493 Base-Backbone interact. energy: -0.433 local terms energy: -186.840194 where: bonds (distance) C4'-P energy: -45.180 bonds (distance) P-C4' energy: -41.671 flat angles C4'-P-C4' energy: -53.583 flat angles P-C4'-P energy: -18.569 tors. eta vs tors. theta energy: -27.838 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: 10 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -1052.946069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.946069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.146069 (E_RNA) where: Base-Base interactions energy: -639.697 where: short stacking energy: -273.752 Base-Backbone interact. energy: -1.629 local terms energy: -292.819980 where: bonds (distance) C4'-P energy: -56.756 bonds (distance) P-C4' energy: -61.296 flat angles C4'-P-C4' energy: -53.610 flat angles P-C4'-P energy: -41.892 tors. eta vs tors. theta energy: -79.266 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: 2, replica: 7 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -1051.331545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.331545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.931545 (E_RNA) where: Base-Base interactions energy: -641.795 where: short stacking energy: -255.803 Base-Backbone interact. energy: -0.661 local terms energy: -286.475391 where: bonds (distance) C4'-P energy: -55.496 bonds (distance) P-C4' energy: -58.330 flat angles C4'-P-C4' energy: -58.375 flat angles P-C4'-P energy: -46.179 tors. eta vs tors. theta energy: -68.095 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: 3, replica: 4 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -987.646677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.646677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.046677 (E_RNA) where: Base-Base interactions energy: -586.664 where: short stacking energy: -245.187 Base-Backbone interact. energy: -1.233 local terms energy: -279.149349 where: bonds (distance) C4'-P energy: -64.072 bonds (distance) P-C4' energy: -45.940 flat angles C4'-P-C4' energy: -62.973 flat angles P-C4'-P energy: -35.279 tors. eta vs tors. theta energy: -70.885 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: 4, replica: 9 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -926.734472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.734472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.334472 (E_RNA) where: Base-Base interactions energy: -579.342 where: short stacking energy: -212.754 Base-Backbone interact. energy: 0.835 local terms energy: -225.827135 where: bonds (distance) C4'-P energy: -47.035 bonds (distance) P-C4' energy: -49.552 flat angles C4'-P-C4' energy: -46.810 flat angles P-C4'-P energy: -31.257 tors. eta vs tors. theta energy: -51.173 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: 5, replica: 8 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -950.567593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.567593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.767593 (E_RNA) where: Base-Base interactions energy: -566.127 where: short stacking energy: -242.391 Base-Backbone interact. energy: -0.575 local terms energy: -265.065968 where: bonds (distance) C4'-P energy: -53.398 bonds (distance) P-C4' energy: -48.618 flat angles C4'-P-C4' energy: -55.538 flat angles P-C4'-P energy: -39.007 tors. eta vs tors. theta energy: -68.504 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: 6, replica: 2 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -894.025666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.025666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.625666 (E_RNA) where: Base-Base interactions energy: -524.470 where: short stacking energy: -226.105 Base-Backbone interact. energy: -1.404 local terms energy: -245.751680 where: bonds (distance) C4'-P energy: -55.857 bonds (distance) P-C4' energy: -47.388 flat angles C4'-P-C4' energy: -53.646 flat angles P-C4'-P energy: -29.176 tors. eta vs tors. theta energy: -59.684 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: 7, replica: 1 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -833.432311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.432311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.032311 (E_RNA) where: Base-Base interactions energy: -478.945 where: short stacking energy: -191.809 Base-Backbone interact. energy: 1.033 local terms energy: -233.120646 where: bonds (distance) C4'-P energy: -40.660 bonds (distance) P-C4' energy: -46.999 flat angles C4'-P-C4' energy: -54.744 flat angles P-C4'-P energy: -37.752 tors. eta vs tors. theta energy: -52.966 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: 8, replica: 3 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -777.360843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.360843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.560843 (E_RNA) where: Base-Base interactions energy: -449.744 where: short stacking energy: -180.420 Base-Backbone interact. energy: 0.021 local terms energy: -208.837276 where: bonds (distance) C4'-P energy: -38.825 bonds (distance) P-C4' energy: -59.275 flat angles C4'-P-C4' energy: -49.705 flat angles P-C4'-P energy: -27.568 tors. eta vs tors. theta energy: -33.464 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: 9, replica: 5 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -685.354032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.354032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.354032 (E_RNA) where: Base-Base interactions energy: -385.744 where: short stacking energy: -155.099 Base-Backbone interact. energy: -1.006 local terms energy: -181.603962 where: bonds (distance) C4'-P energy: -43.707 bonds (distance) P-C4' energy: -42.829 flat angles C4'-P-C4' energy: -48.677 flat angles P-C4'-P energy: -23.482 tors. eta vs tors. theta energy: -22.909 Dist. restrs. and SS energy: -117.000 (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: 331 Temperature: 1.350000 Total energy: -672.907067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.907067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.307067 (E_RNA) where: Base-Base interactions energy: -366.878 where: short stacking energy: -153.528 Base-Backbone interact. energy: -1.068 local terms energy: -184.360197 where: bonds (distance) C4'-P energy: -37.910 bonds (distance) P-C4' energy: -45.078 flat angles C4'-P-C4' energy: -40.348 flat angles P-C4'-P energy: -28.545 tors. eta vs tors. theta energy: -32.479 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: 1, replica: 10 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -1049.627357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.627357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.227357 (E_RNA) where: Base-Base interactions energy: -643.253 where: short stacking energy: -269.365 Base-Backbone interact. energy: -0.154 local terms energy: -283.820630 where: bonds (distance) C4'-P energy: -54.012 bonds (distance) P-C4' energy: -57.920 flat angles C4'-P-C4' energy: -61.259 flat angles P-C4'-P energy: -35.602 tors. eta vs tors. theta energy: -75.027 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: 2, replica: 7 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -1039.815474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.815474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.415474 (E_RNA) where: Base-Base interactions energy: -653.615 where: short stacking energy: -248.096 Base-Backbone interact. energy: 1.528 local terms energy: -265.327978 where: bonds (distance) C4'-P energy: -50.261 bonds (distance) P-C4' energy: -48.004 flat angles C4'-P-C4' energy: -64.248 flat angles P-C4'-P energy: -30.542 tors. eta vs tors. theta energy: -72.272 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: 3, replica: 4 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -993.046226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.046226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.246226 (E_RNA) where: Base-Base interactions energy: -608.920 where: short stacking energy: -267.895 Base-Backbone interact. energy: -0.728 local terms energy: -264.598271 where: bonds (distance) C4'-P energy: -45.701 bonds (distance) P-C4' energy: -58.167 flat angles C4'-P-C4' energy: -59.865 flat angles P-C4'-P energy: -30.583 tors. eta vs tors. theta energy: -70.282 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: 4, replica: 9 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -962.221681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.221681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.821681 (E_RNA) where: Base-Base interactions energy: -594.939 where: short stacking energy: -221.419 Base-Backbone interact. energy: -1.216 local terms energy: -243.666326 where: bonds (distance) C4'-P energy: -45.655 bonds (distance) P-C4' energy: -51.274 flat angles C4'-P-C4' energy: -50.907 flat angles P-C4'-P energy: -35.558 tors. eta vs tors. theta energy: -60.272 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: 5, replica: 8 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -940.622965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.622965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.022965 (E_RNA) where: Base-Base interactions energy: -567.641 where: short stacking energy: -239.793 Base-Backbone interact. energy: -1.316 local terms energy: -251.066092 where: bonds (distance) C4'-P energy: -52.869 bonds (distance) P-C4' energy: -50.606 flat angles C4'-P-C4' energy: -43.526 flat angles P-C4'-P energy: -35.758 tors. eta vs tors. theta energy: -68.307 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: 6, replica: 2 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -887.948197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.948197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.348197 (E_RNA) where: Base-Base interactions energy: -528.721 where: short stacking energy: -220.996 Base-Backbone interact. energy: -0.714 local terms energy: -237.913072 where: bonds (distance) C4'-P energy: -38.128 bonds (distance) P-C4' energy: -58.011 flat angles C4'-P-C4' energy: -55.687 flat angles P-C4'-P energy: -36.284 tors. eta vs tors. theta energy: -49.803 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: 7, replica: 1 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -826.765360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.765360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.765360 (E_RNA) where: Base-Base interactions energy: -481.995 where: short stacking energy: -209.277 Base-Backbone interact. energy: -0.482 local terms energy: -227.288538 where: bonds (distance) C4'-P energy: -45.440 bonds (distance) P-C4' energy: -46.228 flat angles C4'-P-C4' energy: -48.561 flat angles P-C4'-P energy: -32.519 tors. eta vs tors. theta energy: -54.540 Dist. restrs. and SS energy: -117.000 (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: 332 Temperature: 1.250000 Total energy: -764.976676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.976676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.576676 (E_RNA) where: Base-Base interactions energy: -435.199 where: short stacking energy: -186.300 Base-Backbone interact. energy: 2.307 local terms energy: -209.683889 where: bonds (distance) C4'-P energy: -44.989 bonds (distance) P-C4' energy: -49.194 flat angles C4'-P-C4' energy: -51.490 flat angles P-C4'-P energy: -26.306 tors. eta vs tors. theta energy: -37.706 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: 9, replica: 6 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -714.991777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.991777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.591777 (E_RNA) where: Base-Base interactions energy: -378.755 where: short stacking energy: -155.080 Base-Backbone interact. energy: -1.118 local terms energy: -212.718726 where: bonds (distance) C4'-P energy: -48.678 bonds (distance) P-C4' energy: -42.094 flat angles C4'-P-C4' energy: -52.254 flat angles P-C4'-P energy: -27.216 tors. eta vs tors. theta energy: -42.476 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: 10, replica: 5 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -668.749866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.749866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.149866 (E_RNA) where: Base-Base interactions energy: -363.985 where: short stacking energy: -147.568 Base-Backbone interact. energy: 0.852 local terms energy: -185.017079 where: bonds (distance) C4'-P energy: -44.448 bonds (distance) P-C4' energy: -41.595 flat angles C4'-P-C4' energy: -46.204 flat angles P-C4'-P energy: -26.904 tors. eta vs tors. theta energy: -25.866 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: 1, replica: 10 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -1050.217466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.217466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.817466 (E_RNA) where: Base-Base interactions energy: -642.355 where: short stacking energy: -267.775 Base-Backbone interact. energy: -2.049 local terms energy: -283.412668 where: bonds (distance) C4'-P energy: -59.350 bonds (distance) P-C4' energy: -48.435 flat angles C4'-P-C4' energy: -59.975 flat angles P-C4'-P energy: -42.532 tors. eta vs tors. theta energy: -73.122 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: 2, replica: 7 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -1032.657352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.657352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.257352 (E_RNA) where: Base-Base interactions energy: -624.132 where: short stacking energy: -248.005 Base-Backbone interact. energy: -1.764 local terms energy: -284.360903 where: bonds (distance) C4'-P energy: -62.649 bonds (distance) P-C4' energy: -56.284 flat angles C4'-P-C4' energy: -60.678 flat angles P-C4'-P energy: -34.331 tors. eta vs tors. theta energy: -70.419 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: 3, replica: 4 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -990.540531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.540531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.940531 (E_RNA) where: Base-Base interactions energy: -594.196 where: short stacking energy: -249.669 Base-Backbone interact. energy: -0.822 local terms energy: -274.921947 where: bonds (distance) C4'-P energy: -50.490 bonds (distance) P-C4' energy: -59.361 flat angles C4'-P-C4' energy: -56.635 flat angles P-C4'-P energy: -37.951 tors. eta vs tors. theta energy: -70.484 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: 4, replica: 8 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -966.481096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.481096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.681096 (E_RNA) where: Base-Base interactions energy: -573.764 where: short stacking energy: -257.252 Base-Backbone interact. energy: -0.446 local terms energy: -273.470322 where: bonds (distance) C4'-P energy: -53.286 bonds (distance) P-C4' energy: -54.872 flat angles C4'-P-C4' energy: -59.730 flat angles P-C4'-P energy: -33.298 tors. eta vs tors. theta energy: -72.284 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: 5, replica: 9 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -938.866909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.866909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.266909 (E_RNA) where: Base-Base interactions energy: -575.752 where: short stacking energy: -233.830 Base-Backbone interact. energy: -0.901 local terms energy: -241.613668 where: bonds (distance) C4'-P energy: -39.523 bonds (distance) P-C4' energy: -52.448 flat angles C4'-P-C4' energy: -60.071 flat angles P-C4'-P energy: -35.480 tors. eta vs tors. theta energy: -54.092 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: 6, replica: 2 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -870.721350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.721350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.121350 (E_RNA) where: Base-Base interactions energy: -526.311 where: short stacking energy: -230.542 Base-Backbone interact. energy: -0.351 local terms energy: -223.459688 where: bonds (distance) C4'-P energy: -37.914 bonds (distance) P-C4' energy: -55.739 flat angles C4'-P-C4' energy: -42.409 flat angles P-C4'-P energy: -30.376 tors. eta vs tors. theta energy: -57.022 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: 7, replica: 1 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -835.297282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.297282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.697282 (E_RNA) where: Base-Base interactions energy: -485.410 where: short stacking energy: -195.683 Base-Backbone interact. energy: -0.618 local terms energy: -228.668583 where: bonds (distance) C4'-P energy: -53.368 bonds (distance) P-C4' energy: -42.600 flat angles C4'-P-C4' energy: -43.311 flat angles P-C4'-P energy: -35.377 tors. eta vs tors. theta energy: -54.012 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: 3 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -726.719414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.719414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.319414 (E_RNA) where: Base-Base interactions energy: -415.318 where: short stacking energy: -172.154 Base-Backbone interact. energy: 0.914 local terms energy: -189.914500 where: bonds (distance) C4'-P energy: -38.396 bonds (distance) P-C4' energy: -35.570 flat angles C4'-P-C4' energy: -48.585 flat angles P-C4'-P energy: -21.577 tors. eta vs tors. theta energy: -45.786 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: 9, replica: 6 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -697.727923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.727923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.527923 (E_RNA) where: Base-Base interactions energy: -392.586 where: short stacking energy: -170.275 Base-Backbone interact. energy: -0.473 local terms energy: -189.468448 where: bonds (distance) C4'-P energy: -46.221 bonds (distance) P-C4' energy: -43.944 flat angles C4'-P-C4' energy: -41.840 flat angles P-C4'-P energy: -24.165 tors. eta vs tors. theta energy: -33.299 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: 10, replica: 5 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -696.068425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.068425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.868425 (E_RNA) where: Base-Base interactions energy: -398.635 where: short stacking energy: -151.093 Base-Backbone interact. energy: 0.351 local terms energy: -182.584671 where: bonds (distance) C4'-P energy: -48.071 bonds (distance) P-C4' energy: -34.329 flat angles C4'-P-C4' energy: -50.063 flat angles P-C4'-P energy: -25.018 tors. eta vs tors. theta energy: -25.104 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: 10 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -1056.785280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.785280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.385280 (E_RNA) where: Base-Base interactions energy: -647.991 where: short stacking energy: -277.101 Base-Backbone interact. energy: -0.771 local terms energy: -285.623433 where: bonds (distance) C4'-P energy: -48.284 bonds (distance) P-C4' energy: -52.625 flat angles C4'-P-C4' energy: -61.620 flat angles P-C4'-P energy: -48.476 tors. eta vs tors. theta energy: -74.618 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: 2, replica: 7 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -1003.696488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.696488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.296488 (E_RNA) where: Base-Base interactions energy: -611.700 where: short stacking energy: -249.014 Base-Backbone interact. energy: -1.264 local terms energy: -268.333010 where: bonds (distance) C4'-P energy: -54.806 bonds (distance) P-C4' energy: -51.086 flat angles C4'-P-C4' energy: -59.698 flat angles P-C4'-P energy: -32.908 tors. eta vs tors. theta energy: -69.835 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: 3, replica: 4 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -990.196728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.196728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.396728 (E_RNA) where: Base-Base interactions energy: -606.553 where: short stacking energy: -258.571 Base-Backbone interact. energy: -1.735 local terms energy: -263.108728 where: bonds (distance) C4'-P energy: -44.156 bonds (distance) P-C4' energy: -55.600 flat angles C4'-P-C4' energy: -55.486 flat angles P-C4'-P energy: -35.422 tors. eta vs tors. theta energy: -72.444 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: 4, replica: 8 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -963.732014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.732014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.332014 (E_RNA) where: Base-Base interactions energy: -564.331 where: short stacking energy: -236.178 Base-Backbone interact. energy: -0.450 local terms energy: -276.551389 where: bonds (distance) C4'-P energy: -56.041 bonds (distance) P-C4' energy: -50.827 flat angles C4'-P-C4' energy: -54.701 flat angles P-C4'-P energy: -39.127 tors. eta vs tors. theta energy: -75.855 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: 5, replica: 9 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -970.111161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.111161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.511161 (E_RNA) where: Base-Base interactions energy: -605.233 where: short stacking energy: -242.651 Base-Backbone interact. energy: -0.291 local terms energy: -243.986961 where: bonds (distance) C4'-P energy: -47.469 bonds (distance) P-C4' energy: -42.174 flat angles C4'-P-C4' energy: -57.193 flat angles P-C4'-P energy: -30.421 tors. eta vs tors. theta energy: -66.730 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: 6, replica: 2 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -873.486235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.486235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.486235 (E_RNA) where: Base-Base interactions energy: -503.502 where: short stacking energy: -216.402 Base-Backbone interact. energy: -0.406 local terms energy: -252.577440 where: bonds (distance) C4'-P energy: -51.662 bonds (distance) P-C4' energy: -47.621 flat angles C4'-P-C4' energy: -58.422 flat angles P-C4'-P energy: -38.743 tors. eta vs tors. theta energy: -56.130 Dist. restrs. and SS energy: -117.000 (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: 334 Temperature: 1.200000 Total energy: -800.236368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.236368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.436368 (E_RNA) where: Base-Base interactions energy: -459.468 where: short stacking energy: -192.825 Base-Backbone interact. energy: -0.625 local terms energy: -221.343579 where: bonds (distance) C4'-P energy: -52.285 bonds (distance) P-C4' energy: -30.305 flat angles C4'-P-C4' energy: -56.916 flat angles P-C4'-P energy: -32.669 tors. eta vs tors. theta energy: -49.169 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: 3 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -750.964359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.964359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.164359 (E_RNA) where: Base-Base interactions energy: -420.598 where: short stacking energy: -175.348 Base-Backbone interact. energy: -0.451 local terms energy: -211.115371 where: bonds (distance) C4'-P energy: -51.367 bonds (distance) P-C4' energy: -42.188 flat angles C4'-P-C4' energy: -42.530 flat angles P-C4'-P energy: -35.084 tors. eta vs tors. theta energy: -39.947 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: 9, replica: 6 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -698.456798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.456798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.256798 (E_RNA) where: Base-Base interactions energy: -376.519 where: short stacking energy: -146.122 Base-Backbone interact. energy: -2.148 local terms energy: -204.590068 where: bonds (distance) C4'-P energy: -52.477 bonds (distance) P-C4' energy: -52.037 flat angles C4'-P-C4' energy: -51.990 flat angles P-C4'-P energy: -18.799 tors. eta vs tors. theta energy: -29.287 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: 10, replica: 5 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -702.830908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.830908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.030908 (E_RNA) where: Base-Base interactions energy: -396.454 where: short stacking energy: -166.637 Base-Backbone interact. energy: -1.088 local terms energy: -186.488608 where: bonds (distance) C4'-P energy: -45.983 bonds (distance) P-C4' energy: -47.737 flat angles C4'-P-C4' energy: -44.390 flat angles P-C4'-P energy: -14.240 tors. eta vs tors. theta energy: -34.138 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: 1, replica: 10 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -1054.879762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.879762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.279762 (E_RNA) where: Base-Base interactions energy: -647.345 where: short stacking energy: -248.951 Base-Backbone interact. energy: -0.672 local terms energy: -286.262985 where: bonds (distance) C4'-P energy: -54.389 bonds (distance) P-C4' energy: -53.159 flat angles C4'-P-C4' energy: -56.827 flat angles P-C4'-P energy: -46.292 tors. eta vs tors. theta energy: -75.596 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: 2, replica: 7 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -1021.115648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.115648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.315648 (E_RNA) where: Base-Base interactions energy: -621.297 where: short stacking energy: -264.870 Base-Backbone interact. energy: 3.340 local terms energy: -284.358925 where: bonds (distance) C4'-P energy: -54.082 bonds (distance) P-C4' energy: -54.650 flat angles C4'-P-C4' energy: -63.124 flat angles P-C4'-P energy: -45.989 tors. eta vs tors. theta energy: -66.514 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: 3, replica: 4 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -995.888542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.888542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.088542 (E_RNA) where: Base-Base interactions energy: -610.171 where: short stacking energy: -238.827 Base-Backbone interact. energy: -2.172 local terms energy: -264.745920 where: bonds (distance) C4'-P energy: -60.329 bonds (distance) P-C4' energy: -56.842 flat angles C4'-P-C4' energy: -52.188 flat angles P-C4'-P energy: -34.515 tors. eta vs tors. theta energy: -60.871 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: 4, replica: 9 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -984.624446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.624446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.024446 (E_RNA) where: Base-Base interactions energy: -597.560 where: short stacking energy: -246.828 Base-Backbone interact. energy: -1.262 local terms energy: -265.201699 where: bonds (distance) C4'-P energy: -48.422 bonds (distance) P-C4' energy: -59.940 flat angles C4'-P-C4' energy: -55.944 flat angles P-C4'-P energy: -35.435 tors. eta vs tors. theta energy: -65.460 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: 5, replica: 8 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -969.021233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.021233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.421233 (E_RNA) where: Base-Base interactions energy: -586.711 where: short stacking energy: -248.738 Base-Backbone interact. energy: -1.337 local terms energy: -260.373637 where: bonds (distance) C4'-P energy: -48.848 bonds (distance) P-C4' energy: -47.734 flat angles C4'-P-C4' energy: -48.577 flat angles P-C4'-P energy: -44.158 tors. eta vs tors. theta energy: -71.057 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: 6, replica: 2 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -910.202382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.202382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.202382 (E_RNA) where: Base-Base interactions energy: -529.929 where: short stacking energy: -228.142 Base-Backbone interact. energy: -0.573 local terms energy: -262.700956 where: bonds (distance) C4'-P energy: -42.256 bonds (distance) P-C4' energy: -51.824 flat angles C4'-P-C4' energy: -63.195 flat angles P-C4'-P energy: -43.023 tors. eta vs tors. theta energy: -62.402 Dist. restrs. and SS energy: -117.000 (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: 335 Temperature: 1.200000 Total energy: -763.969389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.969389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.169389 (E_RNA) where: Base-Base interactions energy: -438.191 where: short stacking energy: -172.926 Base-Backbone interact. energy: -0.253 local terms energy: -206.725870 where: bonds (distance) C4'-P energy: -35.373 bonds (distance) P-C4' energy: -48.962 flat angles C4'-P-C4' energy: -48.817 flat angles P-C4'-P energy: -33.853 tors. eta vs tors. theta energy: -39.721 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: 3 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -741.017516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.017516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.417516 (E_RNA) where: Base-Base interactions energy: -423.744 where: short stacking energy: -157.919 Base-Backbone interact. energy: -2.024 local terms energy: -194.649774 where: bonds (distance) C4'-P energy: -48.443 bonds (distance) P-C4' energy: -42.165 flat angles C4'-P-C4' energy: -46.428 flat angles P-C4'-P energy: -25.430 tors. eta vs tors. theta energy: -32.183 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: 9, replica: 6 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -701.353780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.353780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.753780 (E_RNA) where: Base-Base interactions energy: -372.481 where: short stacking energy: -154.746 Base-Backbone interact. energy: 2.218 local terms energy: -210.491281 where: bonds (distance) C4'-P energy: -47.584 bonds (distance) P-C4' energy: -57.357 flat angles C4'-P-C4' energy: -57.313 flat angles P-C4'-P energy: -19.692 tors. eta vs tors. theta energy: -28.546 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: 10, replica: 5 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -700.816608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.816608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.416609 (E_RNA) where: Base-Base interactions energy: -384.211 where: short stacking energy: -154.043 Base-Backbone interact. energy: 1.020 local terms energy: -195.224702 where: bonds (distance) C4'-P energy: -42.932 bonds (distance) P-C4' energy: -47.667 flat angles C4'-P-C4' energy: -41.060 flat angles P-C4'-P energy: -29.959 tors. eta vs tors. theta energy: -33.606 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: 10 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -1038.409299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.409299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.009299 (E_RNA) where: Base-Base interactions energy: -640.523 where: short stacking energy: -263.211 Base-Backbone interact. energy: -0.573 local terms energy: -274.912906 where: bonds (distance) C4'-P energy: -48.173 bonds (distance) P-C4' energy: -57.848 flat angles C4'-P-C4' energy: -54.191 flat angles P-C4'-P energy: -36.634 tors. eta vs tors. theta energy: -78.066 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: 2, replica: 7 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -1015.875965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.875965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.275965 (E_RNA) where: Base-Base interactions energy: -624.214 where: short stacking energy: -246.033 Base-Backbone interact. energy: -1.213 local terms energy: -269.848585 where: bonds (distance) C4'-P energy: -52.879 bonds (distance) P-C4' energy: -48.480 flat angles C4'-P-C4' energy: -63.138 flat angles P-C4'-P energy: -36.625 tors. eta vs tors. theta energy: -68.728 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: 3, replica: 4 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -1004.957688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.957688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.557688 (E_RNA) where: Base-Base interactions energy: -619.548 where: short stacking energy: -240.131 Base-Backbone interact. energy: -1.624 local terms energy: -261.386202 where: bonds (distance) C4'-P energy: -50.519 bonds (distance) P-C4' energy: -51.467 flat angles C4'-P-C4' energy: -57.942 flat angles P-C4'-P energy: -40.184 tors. eta vs tors. theta energy: -61.274 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: 4, replica: 9 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -959.473142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.473142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.873142 (E_RNA) where: Base-Base interactions energy: -586.013 where: short stacking energy: -249.630 Base-Backbone interact. energy: -1.222 local terms energy: -251.637927 where: bonds (distance) C4'-P energy: -46.241 bonds (distance) P-C4' energy: -51.278 flat angles C4'-P-C4' energy: -53.681 flat angles P-C4'-P energy: -31.134 tors. eta vs tors. theta energy: -69.303 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: 5, replica: 8 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -951.610495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.610495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.810495 (E_RNA) where: Base-Base interactions energy: -576.006 where: short stacking energy: -234.642 Base-Backbone interact. energy: -1.031 local terms energy: -255.773625 where: bonds (distance) C4'-P energy: -44.573 bonds (distance) P-C4' energy: -48.444 flat angles C4'-P-C4' energy: -49.086 flat angles P-C4'-P energy: -49.618 tors. eta vs tors. theta energy: -64.053 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: 6, replica: 2 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -912.201132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.201132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.801132 (E_RNA) where: Base-Base interactions energy: -540.114 where: short stacking energy: -230.529 Base-Backbone interact. energy: -0.846 local terms energy: -248.840906 where: bonds (distance) C4'-P energy: -49.336 bonds (distance) P-C4' energy: -52.160 flat angles C4'-P-C4' energy: -43.419 flat angles P-C4'-P energy: -41.728 tors. eta vs tors. theta energy: -62.197 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: 7, replica: 3 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -799.797836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.797836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.997836 (E_RNA) where: Base-Base interactions energy: -464.022 where: short stacking energy: -182.442 Base-Backbone interact. energy: 0.390 local terms energy: -217.365961 where: bonds (distance) C4'-P energy: -47.040 bonds (distance) P-C4' energy: -47.436 flat angles C4'-P-C4' energy: -50.119 flat angles P-C4'-P energy: -41.011 tors. eta vs tors. theta energy: -31.760 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: 1 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -713.320800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.320800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.920800 (E_RNA) where: Base-Base interactions energy: -392.684 where: short stacking energy: -164.067 Base-Backbone interact. energy: 2.331 local terms energy: -200.568210 where: bonds (distance) C4'-P energy: -41.863 bonds (distance) P-C4' energy: -40.585 flat angles C4'-P-C4' energy: -51.456 flat angles P-C4'-P energy: -27.848 tors. eta vs tors. theta energy: -38.817 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: 9, replica: 5 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -744.463471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.463471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.863471 (E_RNA) where: Base-Base interactions energy: -419.403 where: short stacking energy: -177.615 Base-Backbone interact. energy: 1.802 local terms energy: -215.263180 where: bonds (distance) C4'-P energy: -47.099 bonds (distance) P-C4' energy: -54.252 flat angles C4'-P-C4' energy: -39.413 flat angles P-C4'-P energy: -27.726 tors. eta vs tors. theta energy: -46.774 Dist. restrs. and SS energy: -111.600 (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: 336 Temperature: 1.350000 Total energy: -676.321397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.321397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.921397 (E_RNA) where: Base-Base interactions energy: -362.648 where: short stacking energy: -147.972 Base-Backbone interact. energy: -0.824 local terms energy: -190.448801 where: bonds (distance) C4'-P energy: -41.863 bonds (distance) P-C4' energy: -43.406 flat angles C4'-P-C4' energy: -48.993 flat angles P-C4'-P energy: -25.188 tors. eta vs tors. theta energy: -30.997 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: 10 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -1047.687576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.687576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.287576 (E_RNA) where: Base-Base interactions energy: -649.331 where: short stacking energy: -267.677 Base-Backbone interact. energy: -1.237 local terms energy: -274.719240 where: bonds (distance) C4'-P energy: -50.810 bonds (distance) P-C4' energy: -49.367 flat angles C4'-P-C4' energy: -64.790 flat angles P-C4'-P energy: -31.555 tors. eta vs tors. theta energy: -78.199 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: 2, replica: 7 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -1019.234999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.234999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.634999 (E_RNA) where: Base-Base interactions energy: -607.478 where: short stacking energy: -247.458 Base-Backbone interact. energy: -2.763 local terms energy: -288.394032 where: bonds (distance) C4'-P energy: -60.166 bonds (distance) P-C4' energy: -57.831 flat angles C4'-P-C4' energy: -52.829 flat angles P-C4'-P energy: -47.122 tors. eta vs tors. theta energy: -70.446 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: 3, replica: 4 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -989.535216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.535216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.135216 (E_RNA) where: Base-Base interactions energy: -602.071 where: short stacking energy: -242.490 Base-Backbone interact. energy: -0.427 local terms energy: -264.636370 where: bonds (distance) C4'-P energy: -58.817 bonds (distance) P-C4' energy: -48.311 flat angles C4'-P-C4' energy: -55.091 flat angles P-C4'-P energy: -40.614 tors. eta vs tors. theta energy: -61.805 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: 4, replica: 8 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -1011.378835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.378835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.778835 (E_RNA) where: Base-Base interactions energy: -606.739 where: short stacking energy: -259.787 Base-Backbone interact. energy: -1.951 local terms energy: -282.088829 where: bonds (distance) C4'-P energy: -53.229 bonds (distance) P-C4' energy: -47.541 flat angles C4'-P-C4' energy: -61.750 flat angles P-C4'-P energy: -38.427 tors. eta vs tors. theta energy: -81.143 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: 5, replica: 9 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -930.431439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.431439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.031439 (E_RNA) where: Base-Base interactions energy: -556.212 where: short stacking energy: -229.633 Base-Backbone interact. energy: -0.591 local terms energy: -251.228828 where: bonds (distance) C4'-P energy: -40.749 bonds (distance) P-C4' energy: -54.667 flat angles C4'-P-C4' energy: -51.660 flat angles P-C4'-P energy: -37.939 tors. eta vs tors. theta energy: -66.213 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: 6, replica: 2 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -922.842096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.842096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.242096 (E_RNA) where: Base-Base interactions energy: -560.457 where: short stacking energy: -243.246 Base-Backbone interact. energy: -0.388 local terms energy: -241.396784 where: bonds (distance) C4'-P energy: -40.573 bonds (distance) P-C4' energy: -46.519 flat angles C4'-P-C4' energy: -56.723 flat angles P-C4'-P energy: -27.202 tors. eta vs tors. theta energy: -70.380 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: 7, replica: 3 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -830.537420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.537420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.937420 (E_RNA) where: Base-Base interactions energy: -492.764 where: short stacking energy: -187.362 Base-Backbone interact. energy: 0.126 local terms energy: -217.299326 where: bonds (distance) C4'-P energy: -44.194 bonds (distance) P-C4' energy: -48.345 flat angles C4'-P-C4' energy: -43.952 flat angles P-C4'-P energy: -32.556 tors. eta vs tors. theta energy: -48.253 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: 1 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -701.237631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.237631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.637631 (E_RNA) where: Base-Base interactions energy: -388.605 where: short stacking energy: -156.289 Base-Backbone interact. energy: 1.650 local terms energy: -193.682471 where: bonds (distance) C4'-P energy: -50.866 bonds (distance) P-C4' energy: -40.870 flat angles C4'-P-C4' energy: -45.674 flat angles P-C4'-P energy: -17.466 tors. eta vs tors. theta energy: -38.807 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: 9, replica: 5 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -711.534838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.534838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.534838 (E_RNA) where: Base-Base interactions energy: -393.337 where: short stacking energy: -167.533 Base-Backbone interact. energy: 2.622 local terms energy: -203.819519 where: bonds (distance) C4'-P energy: -32.574 bonds (distance) P-C4' energy: -54.831 flat angles C4'-P-C4' energy: -52.528 flat angles P-C4'-P energy: -20.035 tors. eta vs tors. theta energy: -43.852 Dist. restrs. and SS energy: -117.000 (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: 337 Temperature: 1.350000 Total energy: -656.896027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.896027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.096027 (E_RNA) where: Base-Base interactions energy: -360.676 where: short stacking energy: -146.163 Base-Backbone interact. energy: 1.478 local terms energy: -178.898093 where: bonds (distance) C4'-P energy: -29.478 bonds (distance) P-C4' energy: -47.753 flat angles C4'-P-C4' energy: -47.232 flat angles P-C4'-P energy: -30.159 tors. eta vs tors. theta energy: -24.276 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: 1, replica: 10 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -1060.265908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.265908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.865908 (E_RNA) where: Base-Base interactions energy: -637.589 where: short stacking energy: -274.647 Base-Backbone interact. energy: -1.422 local terms energy: -298.854303 where: bonds (distance) C4'-P energy: -59.297 bonds (distance) P-C4' energy: -56.462 flat angles C4'-P-C4' energy: -63.759 flat angles P-C4'-P energy: -47.758 tors. eta vs tors. theta energy: -71.577 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: 2, replica: 7 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -1005.470377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.470377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.070377 (E_RNA) where: Base-Base interactions energy: -605.895 where: short stacking energy: -251.628 Base-Backbone interact. energy: -1.178 local terms energy: -275.997790 where: bonds (distance) C4'-P energy: -52.693 bonds (distance) P-C4' energy: -46.832 flat angles C4'-P-C4' energy: -61.467 flat angles P-C4'-P energy: -44.858 tors. eta vs tors. theta energy: -70.148 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: 3, replica: 8 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -994.700498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.700498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.100498 (E_RNA) where: Base-Base interactions energy: -586.374 where: short stacking energy: -258.864 Base-Backbone interact. energy: -0.667 local terms energy: -287.058913 where: bonds (distance) C4'-P energy: -52.246 bonds (distance) P-C4' energy: -47.913 flat angles C4'-P-C4' energy: -62.557 flat angles P-C4'-P energy: -49.607 tors. eta vs tors. theta energy: -74.736 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: 4, replica: 4 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -959.962784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.962784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.362784 (E_RNA) where: Base-Base interactions energy: -579.081 where: short stacking energy: -231.229 Base-Backbone interact. energy: -1.653 local terms energy: -258.628911 where: bonds (distance) C4'-P energy: -53.426 bonds (distance) P-C4' energy: -45.181 flat angles C4'-P-C4' energy: -60.696 flat angles P-C4'-P energy: -39.927 tors. eta vs tors. theta energy: -59.399 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: 5, replica: 9 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -919.334801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.334801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.934801 (E_RNA) where: Base-Base interactions energy: -561.210 where: short stacking energy: -226.129 Base-Backbone interact. energy: -0.504 local terms energy: -235.220653 where: bonds (distance) C4'-P energy: -46.021 bonds (distance) P-C4' energy: -48.092 flat angles C4'-P-C4' energy: -45.131 flat angles P-C4'-P energy: -27.188 tors. eta vs tors. theta energy: -68.789 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: 6, replica: 2 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -877.089891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.089891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.689891 (E_RNA) where: Base-Base interactions energy: -500.787 where: short stacking energy: -215.898 Base-Backbone interact. energy: -2.136 local terms energy: -251.766509 where: bonds (distance) C4'-P energy: -44.499 bonds (distance) P-C4' energy: -56.520 flat angles C4'-P-C4' energy: -56.251 flat angles P-C4'-P energy: -33.913 tors. eta vs tors. theta energy: -60.584 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: 7, replica: 3 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -831.567357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.567357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.367357 (E_RNA) where: Base-Base interactions energy: -493.468 where: short stacking energy: -204.777 Base-Backbone interact. energy: 1.286 local terms energy: -224.185137 where: bonds (distance) C4'-P energy: -46.779 bonds (distance) P-C4' energy: -49.014 flat angles C4'-P-C4' energy: -48.681 flat angles P-C4'-P energy: -27.577 tors. eta vs tors. theta energy: -52.134 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: 8, replica: 1 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -693.144691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.144691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.544691 (E_RNA) where: Base-Base interactions energy: -376.243 where: short stacking energy: -140.479 Base-Backbone interact. energy: -1.638 local terms energy: -203.663551 where: bonds (distance) C4'-P energy: -53.151 bonds (distance) P-C4' energy: -51.844 flat angles C4'-P-C4' energy: -45.321 flat angles P-C4'-P energy: -25.833 tors. eta vs tors. theta energy: -27.514 Dist. restrs. and SS energy: -111.600 (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: 338 Temperature: 1.300000 Total energy: -695.352330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.352330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.152330 (E_RNA) where: Base-Base interactions energy: -379.111 where: short stacking energy: -152.614 Base-Backbone interact. energy: -1.623 local terms energy: -199.418250 where: bonds (distance) C4'-P energy: -47.551 bonds (distance) P-C4' energy: -52.596 flat angles C4'-P-C4' energy: -38.589 flat angles P-C4'-P energy: -22.979 tors. eta vs tors. theta energy: -37.702 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: 10, replica: 6 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -689.160134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.160134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.360134 (E_RNA) where: Base-Base interactions energy: -381.287 where: short stacking energy: -166.051 Base-Backbone interact. energy: 1.106 local terms energy: -190.178994 where: bonds (distance) C4'-P energy: -36.638 bonds (distance) P-C4' energy: -50.467 flat angles C4'-P-C4' energy: -48.150 flat angles P-C4'-P energy: -24.966 tors. eta vs tors. theta energy: -29.958 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: 1, replica: 10 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -1049.226523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.226523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.826523 (E_RNA) where: Base-Base interactions energy: -650.390 where: short stacking energy: -262.093 Base-Backbone interact. energy: -0.245 local terms energy: -276.191729 where: bonds (distance) C4'-P energy: -55.262 bonds (distance) P-C4' energy: -53.343 flat angles C4'-P-C4' energy: -56.063 flat angles P-C4'-P energy: -43.004 tors. eta vs tors. theta energy: -68.520 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: 2, replica: 7 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -1042.487056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.487056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.887056 (E_RNA) where: Base-Base interactions energy: -635.829 where: short stacking energy: -249.819 Base-Backbone interact. energy: -0.535 local terms energy: -285.522942 where: bonds (distance) C4'-P energy: -52.495 bonds (distance) P-C4' energy: -55.113 flat angles C4'-P-C4' energy: -56.422 flat angles P-C4'-P energy: -43.255 tors. eta vs tors. theta energy: -78.238 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: 3, replica: 8 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -1000.507855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.507855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.907855 (E_RNA) where: Base-Base interactions energy: -605.507 where: short stacking energy: -246.965 Base-Backbone interact. energy: -1.487 local terms energy: -272.914215 where: bonds (distance) C4'-P energy: -46.005 bonds (distance) P-C4' energy: -45.359 flat angles C4'-P-C4' energy: -59.679 flat angles P-C4'-P energy: -41.221 tors. eta vs tors. theta energy: -80.650 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: 4, replica: 4 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -965.227328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.227328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.827328 (E_RNA) where: Base-Base interactions energy: -591.659 where: short stacking energy: -224.829 Base-Backbone interact. energy: 0.205 local terms energy: -251.373435 where: bonds (distance) C4'-P energy: -58.743 bonds (distance) P-C4' energy: -53.600 flat angles C4'-P-C4' energy: -57.516 flat angles P-C4'-P energy: -20.543 tors. eta vs tors. theta energy: -60.970 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: 5, replica: 9 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -935.441168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.441168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.441168 (E_RNA) where: Base-Base interactions energy: -550.153 where: short stacking energy: -229.932 Base-Backbone interact. energy: 1.081 local terms energy: -269.369114 where: bonds (distance) C4'-P energy: -41.295 bonds (distance) P-C4' energy: -50.680 flat angles C4'-P-C4' energy: -60.684 flat angles P-C4'-P energy: -46.841 tors. eta vs tors. theta energy: -69.869 Dist. restrs. and SS energy: -117.000 (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: 339 Temperature: 1.150000 Total energy: -909.321468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.321468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.721468 (E_RNA) where: Base-Base interactions energy: -523.764 where: short stacking energy: -225.211 Base-Backbone interact. energy: -1.603 local terms energy: -263.354136 where: bonds (distance) C4'-P energy: -48.866 bonds (distance) P-C4' energy: -54.047 flat angles C4'-P-C4' energy: -56.593 flat angles P-C4'-P energy: -36.926 tors. eta vs tors. theta energy: -66.922 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: 7, replica: 3 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -837.619645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.619645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.219645 (E_RNA) where: Base-Base interactions energy: -496.596 where: short stacking energy: -204.586 Base-Backbone interact. energy: 0.294 local terms energy: -218.917510 where: bonds (distance) C4'-P energy: -39.807 bonds (distance) P-C4' energy: -46.702 flat angles C4'-P-C4' energy: -44.670 flat angles P-C4'-P energy: -32.714 tors. eta vs tors. theta energy: -55.025 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: 8, replica: 5 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -716.744803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.744803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.144803 (E_RNA) where: Base-Base interactions energy: -395.844 where: short stacking energy: -157.471 Base-Backbone interact. energy: -0.198 local terms energy: -200.102584 where: bonds (distance) C4'-P energy: -45.099 bonds (distance) P-C4' energy: -38.737 flat angles C4'-P-C4' energy: -50.274 flat angles P-C4'-P energy: -30.858 tors. eta vs tors. theta energy: -35.134 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: 9, replica: 1 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -694.362406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.362406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.762406 (E_RNA) where: Base-Base interactions energy: -394.954 where: short stacking energy: -154.391 Base-Backbone interact. energy: 0.229 local terms energy: -188.037006 where: bonds (distance) C4'-P energy: -42.165 bonds (distance) P-C4' energy: -49.162 flat angles C4'-P-C4' energy: -42.597 flat angles P-C4'-P energy: -24.963 tors. eta vs tors. theta energy: -29.150 Dist. restrs. and SS energy: -111.600 (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: 339 Temperature: 1.350000 Total energy: -688.093277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.093277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.093277 (E_RNA) where: Base-Base interactions energy: -387.058 where: short stacking energy: -151.226 Base-Backbone interact. energy: -0.343 local terms energy: -183.692358 where: bonds (distance) C4'-P energy: -38.805 bonds (distance) P-C4' energy: -41.280 flat angles C4'-P-C4' energy: -45.705 flat angles P-C4'-P energy: -28.102 tors. eta vs tors. theta energy: -29.801 Dist. restrs. and SS energy: -117.000 (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: 340 Temperature: 0.900000 Total energy: -1044.114232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.114232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.514232 (E_RNA) where: Base-Base interactions energy: -641.246 where: short stacking energy: -260.559 Base-Backbone interact. energy: -0.083 local terms energy: -282.184628 where: bonds (distance) C4'-P energy: -58.460 bonds (distance) P-C4' energy: -57.384 flat angles C4'-P-C4' energy: -55.452 flat angles P-C4'-P energy: -42.186 tors. eta vs tors. theta energy: -68.702 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: 2, replica: 10 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -1032.683970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.683970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.083970 (E_RNA) where: Base-Base interactions energy: -626.403 where: short stacking energy: -264.198 Base-Backbone interact. energy: -0.451 local terms energy: -285.229518 where: bonds (distance) C4'-P energy: -54.629 bonds (distance) P-C4' energy: -53.405 flat angles C4'-P-C4' energy: -58.424 flat angles P-C4'-P energy: -43.124 tors. eta vs tors. theta energy: -75.647 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: 3, replica: 8 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -1028.089370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.089370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.489370 (E_RNA) where: Base-Base interactions energy: -621.612 where: short stacking energy: -264.920 Base-Backbone interact. energy: -3.741 local terms energy: -282.136433 where: bonds (distance) C4'-P energy: -52.944 bonds (distance) P-C4' energy: -51.661 flat angles C4'-P-C4' energy: -55.044 flat angles P-C4'-P energy: -41.582 tors. eta vs tors. theta energy: -80.904 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: 4, replica: 4 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -940.356849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.356849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.556849 (E_RNA) where: Base-Base interactions energy: -575.714 where: short stacking energy: -225.793 Base-Backbone interact. energy: -1.304 local terms energy: -244.539404 where: bonds (distance) C4'-P energy: -48.498 bonds (distance) P-C4' energy: -50.170 flat angles C4'-P-C4' energy: -48.164 flat angles P-C4'-P energy: -35.865 tors. eta vs tors. theta energy: -61.843 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: 5, replica: 9 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -956.201546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.201546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.801546 (E_RNA) where: Base-Base interactions energy: -585.928 where: short stacking energy: -226.465 Base-Backbone interact. energy: -0.884 local terms energy: -246.989909 where: bonds (distance) C4'-P energy: -43.536 bonds (distance) P-C4' energy: -44.527 flat angles C4'-P-C4' energy: -58.207 flat angles P-C4'-P energy: -37.815 tors. eta vs tors. theta energy: -62.905 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: 6, replica: 2 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -900.690087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.690087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.090087 (E_RNA) where: Base-Base interactions energy: -537.381 where: short stacking energy: -238.055 Base-Backbone interact. energy: 0.310 local terms energy: -243.018769 where: bonds (distance) C4'-P energy: -49.105 bonds (distance) P-C4' energy: -41.046 flat angles C4'-P-C4' energy: -50.340 flat angles P-C4'-P energy: -35.037 tors. eta vs tors. theta energy: -67.491 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: 7, replica: 3 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -841.694645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.694645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.694645 (E_RNA) where: Base-Base interactions energy: -504.745 where: short stacking energy: -194.975 Base-Backbone interact. energy: -0.595 local terms energy: -219.353985 where: bonds (distance) C4'-P energy: -43.484 bonds (distance) P-C4' energy: -40.679 flat angles C4'-P-C4' energy: -58.991 flat angles P-C4'-P energy: -25.553 tors. eta vs tors. theta energy: -50.647 Dist. restrs. and SS energy: -117.000 (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: 340 Temperature: 1.250000 Total energy: -710.292449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.292449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.692449 (E_RNA) where: Base-Base interactions energy: -391.210 where: short stacking energy: -169.288 Base-Backbone interact. energy: -0.291 local terms energy: -198.192068 where: bonds (distance) C4'-P energy: -44.950 bonds (distance) P-C4' energy: -37.028 flat angles C4'-P-C4' energy: -46.777 flat angles P-C4'-P energy: -28.355 tors. eta vs tors. theta energy: -41.082 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: 9, replica: 6 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -714.724258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.724258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.724258 (E_RNA) where: Base-Base interactions energy: -410.990 where: short stacking energy: -158.779 Base-Backbone interact. energy: -0.704 local terms energy: -186.030415 where: bonds (distance) C4'-P energy: -38.275 bonds (distance) P-C4' energy: -42.109 flat angles C4'-P-C4' energy: -44.045 flat angles P-C4'-P energy: -23.218 tors. eta vs tors. theta energy: -38.383 Dist. restrs. and SS energy: -117.000 (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: 340 Temperature: 1.350000 Total energy: -641.835026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.835026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.235026 (E_RNA) where: Base-Base interactions energy: -348.985 where: short stacking energy: -143.326 Base-Backbone interact. energy: -2.576 local terms energy: -178.674218 where: bonds (distance) C4'-P energy: -32.319 bonds (distance) P-C4' energy: -41.444 flat angles C4'-P-C4' energy: -51.673 flat angles P-C4'-P energy: -35.313 tors. eta vs tors. theta energy: -17.925 Dist. restrs. and SS energy: -111.600 (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: 341 Temperature: 0.900000 Total energy: -1057.886175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.886175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.486175 (E_RNA) where: Base-Base interactions energy: -656.832 where: short stacking energy: -266.113 Base-Backbone interact. energy: -0.834 local terms energy: -277.820178 where: bonds (distance) C4'-P energy: -49.564 bonds (distance) P-C4' energy: -53.060 flat angles C4'-P-C4' energy: -61.637 flat angles P-C4'-P energy: -43.046 tors. eta vs tors. theta energy: -70.513 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: 2, replica: 8 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -1047.357038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.357038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.757038 (E_RNA) where: Base-Base interactions energy: -634.357 where: short stacking energy: -279.609 Base-Backbone interact. energy: -0.996 local terms energy: -291.404225 where: bonds (distance) C4'-P energy: -55.972 bonds (distance) P-C4' energy: -57.589 flat angles C4'-P-C4' energy: -62.349 flat angles P-C4'-P energy: -28.616 tors. eta vs tors. theta energy: -86.879 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: 3, replica: 10 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -1009.616974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.616974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.016974 (E_RNA) where: Base-Base interactions energy: -612.834 where: short stacking energy: -268.079 Base-Backbone interact. energy: 1.192 local terms energy: -277.374458 where: bonds (distance) C4'-P energy: -51.132 bonds (distance) P-C4' energy: -56.050 flat angles C4'-P-C4' energy: -60.490 flat angles P-C4'-P energy: -34.063 tors. eta vs tors. theta energy: -75.640 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: 4, replica: 9 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -959.600704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.600704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.200704 (E_RNA) where: Base-Base interactions energy: -570.078 where: short stacking energy: -240.705 Base-Backbone interact. energy: 1.117 local terms energy: -268.239074 where: bonds (distance) C4'-P energy: -50.649 bonds (distance) P-C4' energy: -49.014 flat angles C4'-P-C4' energy: -56.244 flat angles P-C4'-P energy: -42.210 tors. eta vs tors. theta energy: -70.122 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: 5, replica: 4 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -931.454666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.454666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.654666 (E_RNA) where: Base-Base interactions energy: -561.716 where: short stacking energy: -232.751 Base-Backbone interact. energy: -0.131 local terms energy: -250.807673 where: bonds (distance) C4'-P energy: -40.827 bonds (distance) P-C4' energy: -51.990 flat angles C4'-P-C4' energy: -55.012 flat angles P-C4'-P energy: -42.721 tors. eta vs tors. theta energy: -60.258 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: 6, replica: 3 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -876.877254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.877254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.877254 (E_RNA) where: Base-Base interactions energy: -554.985 where: short stacking energy: -222.852 Base-Backbone interact. energy: 0.752 local terms energy: -205.644312 where: bonds (distance) C4'-P energy: -35.506 bonds (distance) P-C4' energy: -34.091 flat angles C4'-P-C4' energy: -50.399 flat angles P-C4'-P energy: -25.702 tors. eta vs tors. theta energy: -59.947 Dist. restrs. and SS energy: -117.000 (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: 341 Temperature: 1.200000 Total energy: -849.806831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.806831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.206831 (E_RNA) where: Base-Base interactions energy: -499.766 where: short stacking energy: -208.818 Base-Backbone interact. energy: 2.211 local terms energy: -231.652012 where: bonds (distance) C4'-P energy: -40.117 bonds (distance) P-C4' energy: -46.851 flat angles C4'-P-C4' energy: -49.951 flat angles P-C4'-P energy: -33.829 tors. eta vs tors. theta energy: -60.904 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: 5 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -721.066700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.066700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.466700 (E_RNA) where: Base-Base interactions energy: -393.332 where: short stacking energy: -147.012 Base-Backbone interact. energy: 3.425 local terms energy: -210.559253 where: bonds (distance) C4'-P energy: -56.138 bonds (distance) P-C4' energy: -41.727 flat angles C4'-P-C4' energy: -47.878 flat angles P-C4'-P energy: -33.038 tors. eta vs tors. theta energy: -31.778 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: 9, replica: 6 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -741.644191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.644191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.244191 (E_RNA) where: Base-Base interactions energy: -403.260 where: short stacking energy: -172.293 Base-Backbone interact. energy: 0.585 local terms energy: -216.568767 where: bonds (distance) C4'-P energy: -48.148 bonds (distance) P-C4' energy: -50.036 flat angles C4'-P-C4' energy: -45.019 flat angles P-C4'-P energy: -35.704 tors. eta vs tors. theta energy: -37.662 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: 10, replica: 1 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -668.298128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.298128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.298128 (E_RNA) where: Base-Base interactions energy: -358.827 where: short stacking energy: -135.503 Base-Backbone interact. energy: -1.281 local terms energy: -200.189955 where: bonds (distance) C4'-P energy: -43.873 bonds (distance) P-C4' energy: -48.189 flat angles C4'-P-C4' energy: -45.970 flat angles P-C4'-P energy: -32.789 tors. eta vs tors. theta energy: -29.369 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: 1, replica: 7 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -1045.856627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.856627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.456627 (E_RNA) where: Base-Base interactions energy: -643.983 where: short stacking energy: -260.347 Base-Backbone interact. energy: -0.297 local terms energy: -279.176393 where: bonds (distance) C4'-P energy: -42.134 bonds (distance) P-C4' energy: -57.052 flat angles C4'-P-C4' energy: -61.960 flat angles P-C4'-P energy: -38.661 tors. eta vs tors. theta energy: -79.369 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: 2, replica: 8 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -1020.450156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.450156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.050156 (E_RNA) where: Base-Base interactions energy: -623.189 where: short stacking energy: -253.685 Base-Backbone interact. energy: 2.109 local terms energy: -276.970407 where: bonds (distance) C4'-P energy: -52.136 bonds (distance) P-C4' energy: -55.449 flat angles C4'-P-C4' energy: -64.703 flat angles P-C4'-P energy: -24.583 tors. eta vs tors. theta energy: -80.099 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: 3, replica: 9 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -983.495729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.495729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.495729 (E_RNA) where: Base-Base interactions energy: -604.862 where: short stacking energy: -233.836 Base-Backbone interact. energy: -0.518 local terms energy: -261.115921 where: bonds (distance) C4'-P energy: -49.572 bonds (distance) P-C4' energy: -58.935 flat angles C4'-P-C4' energy: -52.294 flat angles P-C4'-P energy: -39.166 tors. eta vs tors. theta energy: -61.150 Dist. restrs. and SS energy: -117.000 (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: 342 Temperature: 1.050000 Total energy: -994.355419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.355419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.955419 (E_RNA) where: Base-Base interactions energy: -607.559 where: short stacking energy: -253.312 Base-Backbone interact. energy: -1.880 local terms energy: -262.515868 where: bonds (distance) C4'-P energy: -43.810 bonds (distance) P-C4' energy: -55.647 flat angles C4'-P-C4' energy: -51.548 flat angles P-C4'-P energy: -41.758 tors. eta vs tors. theta energy: -69.752 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: 5, replica: 4 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -933.129196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.129196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.729196 (E_RNA) where: Base-Base interactions energy: -554.349 where: short stacking energy: -246.951 Base-Backbone interact. energy: -1.968 local terms energy: -254.411836 where: bonds (distance) C4'-P energy: -60.332 bonds (distance) P-C4' energy: -48.675 flat angles C4'-P-C4' energy: -48.515 flat angles P-C4'-P energy: -35.877 tors. eta vs tors. theta energy: -61.013 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: 6, replica: 3 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -871.539589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.539589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.739589 (E_RNA) where: Base-Base interactions energy: -523.142 where: short stacking energy: -210.105 Base-Backbone interact. energy: -1.100 local terms energy: -228.497921 where: bonds (distance) C4'-P energy: -46.671 bonds (distance) P-C4' energy: -49.196 flat angles C4'-P-C4' energy: -44.911 flat angles P-C4'-P energy: -27.296 tors. eta vs tors. theta energy: -60.424 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: 2 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -835.491834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.491834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.691834 (E_RNA) where: Base-Base interactions energy: -474.383 where: short stacking energy: -195.317 Base-Backbone interact. energy: 0.332 local terms energy: -242.641251 where: bonds (distance) C4'-P energy: -45.324 bonds (distance) P-C4' energy: -50.081 flat angles C4'-P-C4' energy: -56.235 flat angles P-C4'-P energy: -36.791 tors. eta vs tors. theta energy: -54.210 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: 5 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -760.408047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.408047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.608047 (E_RNA) where: Base-Base interactions energy: -438.384 where: short stacking energy: -178.316 Base-Backbone interact. energy: -1.136 local terms energy: -202.087454 where: bonds (distance) C4'-P energy: -32.613 bonds (distance) P-C4' energy: -49.808 flat angles C4'-P-C4' energy: -43.708 flat angles P-C4'-P energy: -32.691 tors. eta vs tors. theta energy: -43.267 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: 9, replica: 6 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -730.869802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.869802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.669802 (E_RNA) where: Base-Base interactions energy: -422.612 where: short stacking energy: -185.603 Base-Backbone interact. energy: -0.639 local terms energy: -192.418405 where: bonds (distance) C4'-P energy: -47.922 bonds (distance) P-C4' energy: -38.606 flat angles C4'-P-C4' energy: -54.273 flat angles P-C4'-P energy: -14.356 tors. eta vs tors. theta energy: -37.261 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: 10, replica: 1 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -645.301919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.301919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.701919 (E_RNA) where: Base-Base interactions energy: -351.885 where: short stacking energy: -138.011 Base-Backbone interact. energy: 0.118 local terms energy: -181.935094 where: bonds (distance) C4'-P energy: -39.230 bonds (distance) P-C4' energy: -48.248 flat angles C4'-P-C4' energy: -36.725 flat angles P-C4'-P energy: -33.813 tors. eta vs tors. theta energy: -23.919 Dist. restrs. and SS energy: -111.600 (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: 343 Temperature: 0.900000 Total energy: -1044.453433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.453433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.853433 (E_RNA) where: Base-Base interactions energy: -646.566 where: short stacking energy: -260.644 Base-Backbone interact. energy: -0.429 local terms energy: -276.857717 where: bonds (distance) C4'-P energy: -49.804 bonds (distance) P-C4' energy: -61.995 flat angles C4'-P-C4' energy: -53.777 flat angles P-C4'-P energy: -37.712 tors. eta vs tors. theta energy: -73.570 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: 2, replica: 8 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -1033.598956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.598956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.198956 (E_RNA) where: Base-Base interactions energy: -623.180 where: short stacking energy: -244.950 Base-Backbone interact. energy: -1.422 local terms energy: -286.596930 where: bonds (distance) C4'-P energy: -58.298 bonds (distance) P-C4' energy: -60.908 flat angles C4'-P-C4' energy: -58.994 flat angles P-C4'-P energy: -37.492 tors. eta vs tors. theta energy: -70.905 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: 3, replica: 9 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -1008.080065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.080065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.680065 (E_RNA) where: Base-Base interactions energy: -606.057 where: short stacking energy: -242.287 Base-Backbone interact. energy: 0.138 local terms energy: -279.760477 where: bonds (distance) C4'-P energy: -56.289 bonds (distance) P-C4' energy: -61.219 flat angles C4'-P-C4' energy: -54.211 flat angles P-C4'-P energy: -38.482 tors. eta vs tors. theta energy: -69.559 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: 4, replica: 10 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -1001.124061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.124061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.724061 (E_RNA) where: Base-Base interactions energy: -613.660 where: short stacking energy: -245.302 Base-Backbone interact. energy: -0.498 local terms energy: -264.565380 where: bonds (distance) C4'-P energy: -54.112 bonds (distance) P-C4' energy: -48.754 flat angles C4'-P-C4' energy: -52.004 flat angles P-C4'-P energy: -37.745 tors. eta vs tors. theta energy: -71.949 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: 5, replica: 4 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -959.238664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.238664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.638664 (E_RNA) where: Base-Base interactions energy: -560.231 where: short stacking energy: -237.617 Base-Backbone interact. energy: 0.470 local terms energy: -278.878407 where: bonds (distance) C4'-P energy: -45.561 bonds (distance) P-C4' energy: -59.808 flat angles C4'-P-C4' energy: -57.246 flat angles P-C4'-P energy: -41.330 tors. eta vs tors. theta energy: -74.933 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: 6, replica: 3 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -885.112821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.112821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.712821 (E_RNA) where: Base-Base interactions energy: -526.918 where: short stacking energy: -215.482 Base-Backbone interact. energy: -0.667 local terms energy: -235.127178 where: bonds (distance) C4'-P energy: -39.046 bonds (distance) P-C4' energy: -51.476 flat angles C4'-P-C4' energy: -56.037 flat angles P-C4'-P energy: -34.059 tors. eta vs tors. theta energy: -54.510 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: 7, replica: 2 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -795.256749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.256749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.856749 (E_RNA) where: Base-Base interactions energy: -444.968 where: short stacking energy: -192.423 Base-Backbone interact. energy: -0.415 local terms energy: -227.473624 where: bonds (distance) C4'-P energy: -45.864 bonds (distance) P-C4' energy: -48.244 flat angles C4'-P-C4' energy: -44.065 flat angles P-C4'-P energy: -33.724 tors. eta vs tors. theta energy: -55.576 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: 8, replica: 5 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -800.547600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.547600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.747600 (E_RNA) where: Base-Base interactions energy: -475.219 where: short stacking energy: -201.888 Base-Backbone interact. energy: 3.988 local terms energy: -210.516024 where: bonds (distance) C4'-P energy: -40.927 bonds (distance) P-C4' energy: -43.260 flat angles C4'-P-C4' energy: -43.594 flat angles P-C4'-P energy: -31.288 tors. eta vs tors. theta energy: -51.447 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: 9, replica: 6 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -737.222354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.222354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.022354 (E_RNA) where: Base-Base interactions energy: -414.411 where: short stacking energy: -183.745 Base-Backbone interact. energy: 0.706 local terms energy: -208.317678 where: bonds (distance) C4'-P energy: -40.466 bonds (distance) P-C4' energy: -55.397 flat angles C4'-P-C4' energy: -36.980 flat angles P-C4'-P energy: -38.311 tors. eta vs tors. theta energy: -37.163 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: 10, replica: 1 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -639.436071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.436071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.036071 (E_RNA) where: Base-Base interactions energy: -378.036 where: short stacking energy: -158.336 Base-Backbone interact. energy: 6.200 local terms energy: -163.200082 where: bonds (distance) C4'-P energy: -31.235 bonds (distance) P-C4' energy: -45.460 flat angles C4'-P-C4' energy: -45.390 flat angles P-C4'-P energy: -25.806 tors. eta vs tors. theta energy: -15.308 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: 1, replica: 8 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -1058.300392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.300392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.700392 (E_RNA) where: Base-Base interactions energy: -640.812 where: short stacking energy: -275.932 Base-Backbone interact. energy: -0.507 local terms energy: -296.381051 where: bonds (distance) C4'-P energy: -57.539 bonds (distance) P-C4' energy: -56.298 flat angles C4'-P-C4' energy: -63.085 flat angles P-C4'-P energy: -38.298 tors. eta vs tors. theta energy: -81.161 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: 2, replica: 7 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -1011.233421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.233421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.833421 (E_RNA) where: Base-Base interactions energy: -619.972 where: short stacking energy: -249.613 Base-Backbone interact. energy: -0.469 local terms energy: -268.392579 where: bonds (distance) C4'-P energy: -51.849 bonds (distance) P-C4' energy: -49.964 flat angles C4'-P-C4' energy: -52.799 flat angles P-C4'-P energy: -42.471 tors. eta vs tors. theta energy: -71.310 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: 3, replica: 9 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -995.674331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.674331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.674331 (E_RNA) where: Base-Base interactions energy: -609.990 where: short stacking energy: -249.959 Base-Backbone interact. energy: 1.020 local terms energy: -269.704630 where: bonds (distance) C4'-P energy: -55.766 bonds (distance) P-C4' energy: -33.947 flat angles C4'-P-C4' energy: -64.853 flat angles P-C4'-P energy: -41.496 tors. eta vs tors. theta energy: -73.641 Dist. restrs. and SS energy: -117.000 (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: 344 Temperature: 1.050000 Total energy: -987.099279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.099279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.499279 (E_RNA) where: Base-Base interactions energy: -592.791 where: short stacking energy: -237.505 Base-Backbone interact. energy: -2.500 local terms energy: -271.207826 where: bonds (distance) C4'-P energy: -52.026 bonds (distance) P-C4' energy: -57.152 flat angles C4'-P-C4' energy: -53.345 flat angles P-C4'-P energy: -40.289 tors. eta vs tors. theta energy: -68.396 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: 5, replica: 4 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -919.765392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.765392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.365392 (E_RNA) where: Base-Base interactions energy: -542.069 where: short stacking energy: -235.019 Base-Backbone interact. energy: -0.294 local terms energy: -255.002463 where: bonds (distance) C4'-P energy: -37.456 bonds (distance) P-C4' energy: -50.721 flat angles C4'-P-C4' energy: -64.115 flat angles P-C4'-P energy: -36.368 tors. eta vs tors. theta energy: -66.343 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: 6, replica: 3 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -885.915532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.915532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.115532 (E_RNA) where: Base-Base interactions energy: -520.620 where: short stacking energy: -216.170 Base-Backbone interact. energy: -0.833 local terms energy: -245.662257 where: bonds (distance) C4'-P energy: -46.570 bonds (distance) P-C4' energy: -51.198 flat angles C4'-P-C4' energy: -49.286 flat angles P-C4'-P energy: -34.392 tors. eta vs tors. theta energy: -64.216 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: 2 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -864.103992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.103992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.703992 (E_RNA) where: Base-Base interactions energy: -510.115 where: short stacking energy: -196.958 Base-Backbone interact. energy: -0.446 local terms energy: -231.142987 where: bonds (distance) C4'-P energy: -43.888 bonds (distance) P-C4' energy: -50.786 flat angles C4'-P-C4' energy: -52.118 flat angles P-C4'-P energy: -36.894 tors. eta vs tors. theta energy: -47.458 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: 8, replica: 5 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -772.677301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.677301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.877301 (E_RNA) where: Base-Base interactions energy: -427.322 where: short stacking energy: -165.675 Base-Backbone interact. energy: 1.852 local terms energy: -228.406862 where: bonds (distance) C4'-P energy: -42.830 bonds (distance) P-C4' energy: -51.088 flat angles C4'-P-C4' energy: -53.736 flat angles P-C4'-P energy: -33.278 tors. eta vs tors. theta energy: -47.475 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: 9, replica: 6 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -691.016060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.016060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.416060 (E_RNA) where: Base-Base interactions energy: -372.884 where: short stacking energy: -144.200 Base-Backbone interact. energy: -0.913 local terms energy: -196.618341 where: bonds (distance) C4'-P energy: -55.629 bonds (distance) P-C4' energy: -42.050 flat angles C4'-P-C4' energy: -41.098 flat angles P-C4'-P energy: -31.954 tors. eta vs tors. theta energy: -25.887 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: 10, replica: 1 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -672.426819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.426819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.826819 (E_RNA) where: Base-Base interactions energy: -361.763 where: short stacking energy: -141.695 Base-Backbone interact. energy: -0.880 local terms energy: -189.183273 where: bonds (distance) C4'-P energy: -45.476 bonds (distance) P-C4' energy: -52.798 flat angles C4'-P-C4' energy: -31.015 flat angles P-C4'-P energy: -33.166 tors. eta vs tors. theta energy: -26.729 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: 1, replica: 8 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -1070.560346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.560346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.160346 (E_RNA) where: Base-Base interactions energy: -646.225 where: short stacking energy: -283.204 Base-Backbone interact. energy: -1.334 local terms energy: -300.601544 where: bonds (distance) C4'-P energy: -56.835 bonds (distance) P-C4' energy: -58.242 flat angles C4'-P-C4' energy: -62.886 flat angles P-C4'-P energy: -38.948 tors. eta vs tors. theta energy: -83.691 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: 2, replica: 7 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -1026.713610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.713610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.913610 (E_RNA) where: Base-Base interactions energy: -630.199 where: short stacking energy: -258.904 Base-Backbone interact. energy: -1.452 local terms energy: -285.262769 where: bonds (distance) C4'-P energy: -51.596 bonds (distance) P-C4' energy: -52.616 flat angles C4'-P-C4' energy: -60.277 flat angles P-C4'-P energy: -44.792 tors. eta vs tors. theta energy: -75.982 Dist. restrs. and SS energy: -109.800 (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: 345 Temperature: 1.000000 Total energy: -1000.358189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.358189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.558189 (E_RNA) where: Base-Base interactions energy: -616.653 where: short stacking energy: -229.373 Base-Backbone interact. energy: -1.138 local terms energy: -263.767449 where: bonds (distance) C4'-P energy: -45.581 bonds (distance) P-C4' energy: -47.086 flat angles C4'-P-C4' energy: -64.196 flat angles P-C4'-P energy: -45.007 tors. eta vs tors. theta energy: -61.898 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: 4, replica: 10 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -980.957130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.957130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.957130 (E_RNA) where: Base-Base interactions energy: -613.001 where: short stacking energy: -246.294 Base-Backbone interact. energy: -1.720 local terms energy: -249.236299 where: bonds (distance) C4'-P energy: -44.900 bonds (distance) P-C4' energy: -48.595 flat angles C4'-P-C4' energy: -55.204 flat angles P-C4'-P energy: -34.828 tors. eta vs tors. theta energy: -65.709 Dist. restrs. and SS energy: -117.000 (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: 345 Temperature: 1.100000 Total energy: -938.051552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.051552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.651552 (E_RNA) where: Base-Base interactions energy: -552.781 where: short stacking energy: -217.901 Base-Backbone interact. energy: -0.242 local terms energy: -262.628842 where: bonds (distance) C4'-P energy: -52.767 bonds (distance) P-C4' energy: -50.573 flat angles C4'-P-C4' energy: -63.852 flat angles P-C4'-P energy: -36.255 tors. eta vs tors. theta energy: -59.182 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: 6, replica: 3 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -889.403283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.403283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.003283 (E_RNA) where: Base-Base interactions energy: -536.015 where: short stacking energy: -220.767 Base-Backbone interact. energy: -0.632 local terms energy: -230.356632 where: bonds (distance) C4'-P energy: -41.231 bonds (distance) P-C4' energy: -49.001 flat angles C4'-P-C4' energy: -46.941 flat angles P-C4'-P energy: -32.751 tors. eta vs tors. theta energy: -60.433 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: 7, replica: 2 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -864.143774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.143774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.543774 (E_RNA) where: Base-Base interactions energy: -495.324 where: short stacking energy: -203.915 Base-Backbone interact. energy: -1.132 local terms energy: -256.088103 where: bonds (distance) C4'-P energy: -51.240 bonds (distance) P-C4' energy: -54.796 flat angles C4'-P-C4' energy: -53.768 flat angles P-C4'-P energy: -35.755 tors. eta vs tors. theta energy: -60.530 Dist. restrs. and SS energy: -111.600 (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: 345 Temperature: 1.250000 Total energy: -791.326397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.326397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.926397 (E_RNA) where: Base-Base interactions energy: -467.468 where: short stacking energy: -186.736 Base-Backbone interact. energy: -2.565 local terms energy: -198.893363 where: bonds (distance) C4'-P energy: -40.491 bonds (distance) P-C4' energy: -39.119 flat angles C4'-P-C4' energy: -40.633 flat angles P-C4'-P energy: -32.398 tors. eta vs tors. theta energy: -46.252 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: 9, replica: 6 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -707.468051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.468051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.668051 (E_RNA) where: Base-Base interactions energy: -423.718 where: short stacking energy: -175.267 Base-Backbone interact. energy: -0.320 local terms energy: -164.630478 where: bonds (distance) C4'-P energy: -27.299 bonds (distance) P-C4' energy: -50.935 flat angles C4'-P-C4' energy: -41.131 flat angles P-C4'-P energy: -19.609 tors. eta vs tors. theta energy: -25.657 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: 10, replica: 1 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -686.016234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.016234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.816234 (E_RNA) where: Base-Base interactions energy: -369.187 where: short stacking energy: -142.580 Base-Backbone interact. energy: 0.281 local terms energy: -201.910211 where: bonds (distance) C4'-P energy: -41.174 bonds (distance) P-C4' energy: -52.302 flat angles C4'-P-C4' energy: -43.054 flat angles P-C4'-P energy: -28.546 tors. eta vs tors. theta energy: -36.835 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: 8 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -1047.518091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.518091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.918091 (E_RNA) where: Base-Base interactions energy: -643.286 where: short stacking energy: -275.325 Base-Backbone interact. energy: 0.168 local terms energy: -283.800116 where: bonds (distance) C4'-P energy: -56.299 bonds (distance) P-C4' energy: -49.191 flat angles C4'-P-C4' energy: -57.959 flat angles P-C4'-P energy: -37.335 tors. eta vs tors. theta energy: -83.017 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: 2, replica: 7 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -1016.104595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.104595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.704595 (E_RNA) where: Base-Base interactions energy: -615.830 where: short stacking energy: -252.431 Base-Backbone interact. energy: -2.398 local terms energy: -275.476292 where: bonds (distance) C4'-P energy: -54.583 bonds (distance) P-C4' energy: -56.038 flat angles C4'-P-C4' energy: -59.323 flat angles P-C4'-P energy: -27.737 tors. eta vs tors. theta energy: -77.796 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: 3, replica: 9 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -999.517316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.517316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.117316 (E_RNA) where: Base-Base interactions energy: -612.957 where: short stacking energy: -230.519 Base-Backbone interact. energy: -0.716 local terms energy: -263.444555 where: bonds (distance) C4'-P energy: -48.439 bonds (distance) P-C4' energy: -55.872 flat angles C4'-P-C4' energy: -55.998 flat angles P-C4'-P energy: -38.170 tors. eta vs tors. theta energy: -64.965 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: 4, replica: 10 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -983.783207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.783207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.183207 (E_RNA) where: Base-Base interactions energy: -592.939 where: short stacking energy: -250.525 Base-Backbone interact. energy: -0.362 local terms energy: -269.881589 where: bonds (distance) C4'-P energy: -50.654 bonds (distance) P-C4' energy: -55.663 flat angles C4'-P-C4' energy: -55.175 flat angles P-C4'-P energy: -41.595 tors. eta vs tors. theta energy: -66.795 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: 5, replica: 4 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -921.188599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.188599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.788599 (E_RNA) where: Base-Base interactions energy: -529.359 where: short stacking energy: -229.455 Base-Backbone interact. energy: -1.958 local terms energy: -267.471327 where: bonds (distance) C4'-P energy: -48.100 bonds (distance) P-C4' energy: -51.595 flat angles C4'-P-C4' energy: -60.785 flat angles P-C4'-P energy: -35.791 tors. eta vs tors. theta energy: -71.201 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: 6, replica: 3 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -877.885920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.885920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.285920 (E_RNA) where: Base-Base interactions energy: -524.717 where: short stacking energy: -203.247 Base-Backbone interact. energy: -0.082 local terms energy: -232.486397 where: bonds (distance) C4'-P energy: -51.231 bonds (distance) P-C4' energy: -51.573 flat angles C4'-P-C4' energy: -44.322 flat angles P-C4'-P energy: -30.456 tors. eta vs tors. theta energy: -54.904 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: 7, replica: 5 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -794.466062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.466062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.866062 (E_RNA) where: Base-Base interactions energy: -450.526 where: short stacking energy: -185.224 Base-Backbone interact. energy: -0.193 local terms energy: -223.146347 where: bonds (distance) C4'-P energy: -42.068 bonds (distance) P-C4' energy: -52.025 flat angles C4'-P-C4' energy: -51.382 flat angles P-C4'-P energy: -33.950 tors. eta vs tors. theta energy: -43.721 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: 2 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -815.439085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.439085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.039085 (E_RNA) where: Base-Base interactions energy: -463.471 where: short stacking energy: -193.367 Base-Backbone interact. energy: 3.278 local terms energy: -232.846028 where: bonds (distance) C4'-P energy: -39.798 bonds (distance) P-C4' energy: -53.835 flat angles C4'-P-C4' energy: -50.564 flat angles P-C4'-P energy: -30.892 tors. eta vs tors. theta energy: -57.758 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: 9, replica: 1 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -680.745823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.745823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.145823 (E_RNA) where: Base-Base interactions energy: -362.561 where: short stacking energy: -152.197 Base-Backbone interact. energy: -1.130 local terms energy: -196.454805 where: bonds (distance) C4'-P energy: -37.461 bonds (distance) P-C4' energy: -47.739 flat angles C4'-P-C4' energy: -52.403 flat angles P-C4'-P energy: -29.460 tors. eta vs tors. theta energy: -29.393 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: 10, replica: 6 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -710.739263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.739263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.339263 (E_RNA) where: Base-Base interactions energy: -384.261 where: short stacking energy: -143.479 Base-Backbone interact. energy: 0.105 local terms energy: -204.184091 where: bonds (distance) C4'-P energy: -50.673 bonds (distance) P-C4' energy: -53.562 flat angles C4'-P-C4' energy: -43.425 flat angles P-C4'-P energy: -30.925 tors. eta vs tors. theta energy: -25.599 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: 8 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -1068.807951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.807951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.407951 (E_RNA) where: Base-Base interactions energy: -650.414 where: short stacking energy: -273.775 Base-Backbone interact. energy: -1.409 local terms energy: -294.584776 where: bonds (distance) C4'-P energy: -57.717 bonds (distance) P-C4' energy: -58.164 flat angles C4'-P-C4' energy: -61.275 flat angles P-C4'-P energy: -34.664 tors. eta vs tors. theta energy: -82.765 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: 2, replica: 9 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -1005.941818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.941818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.541818 (E_RNA) where: Base-Base interactions energy: -614.439 where: short stacking energy: -238.052 Base-Backbone interact. energy: -1.288 local terms energy: -267.814522 where: bonds (distance) C4'-P energy: -46.514 bonds (distance) P-C4' energy: -56.333 flat angles C4'-P-C4' energy: -55.720 flat angles P-C4'-P energy: -37.216 tors. eta vs tors. theta energy: -72.032 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: 3, replica: 7 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -1007.800585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.800585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.400585 (E_RNA) where: Base-Base interactions energy: -600.123 where: short stacking energy: -263.191 Base-Backbone interact. energy: -1.063 local terms energy: -284.214830 where: bonds (distance) C4'-P energy: -50.900 bonds (distance) P-C4' energy: -51.539 flat angles C4'-P-C4' energy: -61.387 flat angles P-C4'-P energy: -44.245 tors. eta vs tors. theta energy: -76.143 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: 4, replica: 10 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -993.264572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.264572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.864572 (E_RNA) where: Base-Base interactions energy: -613.049 where: short stacking energy: -245.064 Base-Backbone interact. energy: 1.942 local terms energy: -259.757982 where: bonds (distance) C4'-P energy: -47.174 bonds (distance) P-C4' energy: -44.951 flat angles C4'-P-C4' energy: -58.366 flat angles P-C4'-P energy: -43.699 tors. eta vs tors. theta energy: -65.568 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: 5, replica: 4 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -913.382272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.382272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.982272 (E_RNA) where: Base-Base interactions energy: -552.648 where: short stacking energy: -238.909 Base-Backbone interact. energy: 2.040 local terms energy: -240.373730 where: bonds (distance) C4'-P energy: -44.443 bonds (distance) P-C4' energy: -46.084 flat angles C4'-P-C4' energy: -52.985 flat angles P-C4'-P energy: -30.088 tors. eta vs tors. theta energy: -66.774 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: 6, replica: 3 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -902.560263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.560263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.160263 (E_RNA) where: Base-Base interactions energy: -527.459 where: short stacking energy: -230.953 Base-Backbone interact. energy: 0.121 local terms energy: -252.822760 where: bonds (distance) C4'-P energy: -50.061 bonds (distance) P-C4' energy: -46.067 flat angles C4'-P-C4' energy: -54.457 flat angles P-C4'-P energy: -38.897 tors. eta vs tors. theta energy: -63.341 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: 7, replica: 5 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -809.274780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.274780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.874780 (E_RNA) where: Base-Base interactions energy: -458.569 where: short stacking energy: -190.748 Base-Backbone interact. energy: -3.989 local terms energy: -224.317054 where: bonds (distance) C4'-P energy: -44.682 bonds (distance) P-C4' energy: -49.978 flat angles C4'-P-C4' energy: -50.308 flat angles P-C4'-P energy: -31.214 tors. eta vs tors. theta energy: -48.136 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: 8, replica: 2 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -839.761746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.761746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.161746 (E_RNA) where: Base-Base interactions energy: -497.615 where: short stacking energy: -199.931 Base-Backbone interact. energy: -0.818 local terms energy: -220.728807 where: bonds (distance) C4'-P energy: -34.306 bonds (distance) P-C4' energy: -46.649 flat angles C4'-P-C4' energy: -50.786 flat angles P-C4'-P energy: -33.139 tors. eta vs tors. theta energy: -55.848 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: 9, replica: 1 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -684.558108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.558108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.358108 (E_RNA) where: Base-Base interactions energy: -380.070 where: short stacking energy: -167.749 Base-Backbone interact. energy: -1.377 local terms energy: -187.911296 where: bonds (distance) C4'-P energy: -32.047 bonds (distance) P-C4' energy: -46.510 flat angles C4'-P-C4' energy: -52.513 flat angles P-C4'-P energy: -25.037 tors. eta vs tors. theta energy: -31.804 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: 10, replica: 6 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -707.698895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.698895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.098895 (E_RNA) where: Base-Base interactions energy: -394.302 where: short stacking energy: -150.940 Base-Backbone interact. energy: 0.324 local terms energy: -193.120959 where: bonds (distance) C4'-P energy: -40.803 bonds (distance) P-C4' energy: -42.178 flat angles C4'-P-C4' energy: -48.245 flat angles P-C4'-P energy: -34.888 tors. eta vs tors. theta energy: -27.007 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: 1, replica: 8 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -1054.817523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.817523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.417523 (E_RNA) where: Base-Base interactions energy: -633.232 where: short stacking energy: -257.722 Base-Backbone interact. energy: 0.252 local terms energy: -299.437313 where: bonds (distance) C4'-P energy: -59.863 bonds (distance) P-C4' energy: -54.282 flat angles C4'-P-C4' energy: -65.477 flat angles P-C4'-P energy: -41.521 tors. eta vs tors. theta energy: -78.295 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: 2, replica: 9 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -999.931026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.931026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.131026 (E_RNA) where: Base-Base interactions energy: -611.926 where: short stacking energy: -241.770 Base-Backbone interact. energy: -0.526 local terms energy: -268.678964 where: bonds (distance) C4'-P energy: -44.560 bonds (distance) P-C4' energy: -55.427 flat angles C4'-P-C4' energy: -61.888 flat angles P-C4'-P energy: -37.100 tors. eta vs tors. theta energy: -69.704 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: 3, replica: 7 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -994.940509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.940509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.340509 (E_RNA) where: Base-Base interactions energy: -600.794 where: short stacking energy: -237.270 Base-Backbone interact. energy: 0.517 local terms energy: -274.063493 where: bonds (distance) C4'-P energy: -44.858 bonds (distance) P-C4' energy: -58.772 flat angles C4'-P-C4' energy: -60.015 flat angles P-C4'-P energy: -36.273 tors. eta vs tors. theta energy: -74.146 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: 4, replica: 10 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -970.298716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.298716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.698716 (E_RNA) where: Base-Base interactions energy: -597.619 where: short stacking energy: -222.454 Base-Backbone interact. energy: -0.461 local terms energy: -251.619123 where: bonds (distance) C4'-P energy: -47.052 bonds (distance) P-C4' energy: -51.645 flat angles C4'-P-C4' energy: -61.930 flat angles P-C4'-P energy: -31.482 tors. eta vs tors. theta energy: -59.510 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: 5, replica: 3 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -935.953751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.953751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.353751 (E_RNA) where: Base-Base interactions energy: -546.531 where: short stacking energy: -215.894 Base-Backbone interact. energy: -0.253 local terms energy: -268.569530 where: bonds (distance) C4'-P energy: -46.252 bonds (distance) P-C4' energy: -63.357 flat angles C4'-P-C4' energy: -59.454 flat angles P-C4'-P energy: -45.454 tors. eta vs tors. theta energy: -54.053 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: 6, replica: 4 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -878.527566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.527566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.127566 (E_RNA) where: Base-Base interactions energy: -500.380 where: short stacking energy: -184.712 Base-Backbone interact. energy: -0.443 local terms energy: -255.304991 where: bonds (distance) C4'-P energy: -54.866 bonds (distance) P-C4' energy: -54.819 flat angles C4'-P-C4' energy: -48.273 flat angles P-C4'-P energy: -43.017 tors. eta vs tors. theta energy: -54.330 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: 7, replica: 2 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -869.022870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.022870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.622870 (E_RNA) where: Base-Base interactions energy: -520.681 where: short stacking energy: -218.071 Base-Backbone interact. energy: -1.184 local terms energy: -224.757873 where: bonds (distance) C4'-P energy: -47.520 bonds (distance) P-C4' energy: -41.149 flat angles C4'-P-C4' energy: -55.151 flat angles P-C4'-P energy: -25.840 tors. eta vs tors. theta energy: -55.098 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: 8, replica: 5 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -772.739260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.739260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.539260 (E_RNA) where: Base-Base interactions energy: -434.928 where: short stacking energy: -173.140 Base-Backbone interact. energy: -0.151 local terms energy: -222.460157 where: bonds (distance) C4'-P energy: -46.204 bonds (distance) P-C4' energy: -48.845 flat angles C4'-P-C4' energy: -41.665 flat angles P-C4'-P energy: -38.944 tors. eta vs tors. theta energy: -46.802 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: 6 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -688.528086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.528086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.928086 (E_RNA) where: Base-Base interactions energy: -377.170 where: short stacking energy: -158.188 Base-Backbone interact. energy: 0.519 local terms energy: -191.277204 where: bonds (distance) C4'-P energy: -37.782 bonds (distance) P-C4' energy: -48.825 flat angles C4'-P-C4' energy: -49.469 flat angles P-C4'-P energy: -30.773 tors. eta vs tors. theta energy: -24.428 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: 10, replica: 1 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -660.332692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.332692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.932692 (E_RNA) where: Base-Base interactions energy: -343.843 where: short stacking energy: -140.174 Base-Backbone interact. energy: -2.629 local terms energy: -191.460740 where: bonds (distance) C4'-P energy: -47.145 bonds (distance) P-C4' energy: -46.128 flat angles C4'-P-C4' energy: -46.390 flat angles P-C4'-P energy: -26.363 tors. eta vs tors. theta energy: -25.434 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: 8 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -1067.409404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.409404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.809404 (E_RNA) where: Base-Base interactions energy: -657.309 where: short stacking energy: -266.955 Base-Backbone interact. energy: -0.776 local terms energy: -288.724466 where: bonds (distance) C4'-P energy: -58.657 bonds (distance) P-C4' energy: -53.063 flat angles C4'-P-C4' energy: -60.960 flat angles P-C4'-P energy: -35.666 tors. eta vs tors. theta energy: -80.379 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: 2, replica: 9 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -1029.041830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.041830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.441830 (E_RNA) where: Base-Base interactions energy: -624.802 where: short stacking energy: -241.471 Base-Backbone interact. energy: -0.877 local terms energy: -282.763174 where: bonds (distance) C4'-P energy: -46.993 bonds (distance) P-C4' energy: -54.889 flat angles C4'-P-C4' energy: -63.273 flat angles P-C4'-P energy: -49.319 tors. eta vs tors. theta energy: -68.290 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: 3, replica: 7 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -994.891830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.891830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.291830 (E_RNA) where: Base-Base interactions energy: -622.497 where: short stacking energy: -241.515 Base-Backbone interact. energy: -1.306 local terms energy: -250.489202 where: bonds (distance) C4'-P energy: -52.329 bonds (distance) P-C4' energy: -47.580 flat angles C4'-P-C4' energy: -41.962 flat angles P-C4'-P energy: -37.276 tors. eta vs tors. theta energy: -71.341 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: 4, replica: 10 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -982.196666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.196666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.796666 (E_RNA) where: Base-Base interactions energy: -592.109 where: short stacking energy: -228.434 Base-Backbone interact. energy: -0.729 local terms energy: -266.958367 where: bonds (distance) C4'-P energy: -54.227 bonds (distance) P-C4' energy: -50.109 flat angles C4'-P-C4' energy: -58.255 flat angles P-C4'-P energy: -40.193 tors. eta vs tors. theta energy: -64.175 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: 5, replica: 3 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -915.962502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.962502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.162502 (E_RNA) where: Base-Base interactions energy: -542.701 where: short stacking energy: -215.135 Base-Backbone interact. energy: -1.066 local terms energy: -253.394661 where: bonds (distance) C4'-P energy: -47.181 bonds (distance) P-C4' energy: -52.257 flat angles C4'-P-C4' energy: -61.003 flat angles P-C4'-P energy: -36.863 tors. eta vs tors. theta energy: -56.090 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: 6, replica: 4 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -893.705547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.705547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.505547 (E_RNA) where: Base-Base interactions energy: -552.134 where: short stacking energy: -233.695 Base-Backbone interact. energy: -1.294 local terms energy: -225.077603 where: bonds (distance) C4'-P energy: -47.019 bonds (distance) P-C4' energy: -40.525 flat angles C4'-P-C4' energy: -36.514 flat angles P-C4'-P energy: -35.638 tors. eta vs tors. theta energy: -65.382 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: 2 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -869.106003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.106003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.306003 (E_RNA) where: Base-Base interactions energy: -531.059 where: short stacking energy: -229.953 Base-Backbone interact. energy: -1.148 local terms energy: -218.098485 where: bonds (distance) C4'-P energy: -39.598 bonds (distance) P-C4' energy: -39.007 flat angles C4'-P-C4' energy: -51.123 flat angles P-C4'-P energy: -29.299 tors. eta vs tors. theta energy: -59.071 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: 5 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -776.065542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.065542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.465542 (E_RNA) where: Base-Base interactions energy: -430.273 where: short stacking energy: -196.840 Base-Backbone interact. energy: -1.910 local terms energy: -223.283163 where: bonds (distance) C4'-P energy: -36.672 bonds (distance) P-C4' energy: -53.793 flat angles C4'-P-C4' energy: -51.191 flat angles P-C4'-P energy: -32.619 tors. eta vs tors. theta energy: -49.008 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: 9, replica: 6 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -690.417206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.417206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.817206 (E_RNA) where: Base-Base interactions energy: -369.146 where: short stacking energy: -139.387 Base-Backbone interact. energy: -3.515 local terms energy: -197.155478 where: bonds (distance) C4'-P energy: -48.957 bonds (distance) P-C4' energy: -40.661 flat angles C4'-P-C4' energy: -44.125 flat angles P-C4'-P energy: -33.140 tors. eta vs tors. theta energy: -30.273 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: 10, replica: 1 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -666.572534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.572534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.772534 (E_RNA) where: Base-Base interactions energy: -364.374 where: short stacking energy: -154.795 Base-Backbone interact. energy: -0.227 local terms energy: -183.171128 where: bonds (distance) C4'-P energy: -45.933 bonds (distance) P-C4' energy: -40.642 flat angles C4'-P-C4' energy: -46.211 flat angles P-C4'-P energy: -23.109 tors. eta vs tors. theta energy: -27.277 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: 1, replica: 8 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -1066.523722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.523722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.123722 (E_RNA) where: Base-Base interactions energy: -645.309 where: short stacking energy: -268.431 Base-Backbone interact. energy: -1.169 local terms energy: -297.646172 where: bonds (distance) C4'-P energy: -62.647 bonds (distance) P-C4' energy: -55.050 flat angles C4'-P-C4' energy: -55.026 flat angles P-C4'-P energy: -43.158 tors. eta vs tors. theta energy: -81.765 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: 2, replica: 9 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -1019.808070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.808070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.208070 (E_RNA) where: Base-Base interactions energy: -626.777 where: short stacking energy: -234.183 Base-Backbone interact. energy: -2.881 local terms energy: -269.550032 where: bonds (distance) C4'-P energy: -63.464 bonds (distance) P-C4' energy: -46.553 flat angles C4'-P-C4' energy: -53.152 flat angles P-C4'-P energy: -42.631 tors. eta vs tors. theta energy: -63.751 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: 3, replica: 10 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -1030.810747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.810747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.410747 (E_RNA) where: Base-Base interactions energy: -645.584 where: short stacking energy: -271.415 Base-Backbone interact. energy: -0.480 local terms energy: -262.347257 where: bonds (distance) C4'-P energy: -44.801 bonds (distance) P-C4' energy: -61.455 flat angles C4'-P-C4' energy: -51.646 flat angles P-C4'-P energy: -29.174 tors. eta vs tors. theta energy: -75.272 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: 4, replica: 7 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -982.224957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.224957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.824957 (E_RNA) where: Base-Base interactions energy: -609.193 where: short stacking energy: -252.546 Base-Backbone interact. energy: -1.129 local terms energy: -249.503058 where: bonds (distance) C4'-P energy: -38.539 bonds (distance) P-C4' energy: -50.132 flat angles C4'-P-C4' energy: -50.247 flat angles P-C4'-P energy: -37.354 tors. eta vs tors. theta energy: -73.231 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: 5, replica: 4 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -910.122489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.122489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.322489 (E_RNA) where: Base-Base interactions energy: -551.955 where: short stacking energy: -212.998 Base-Backbone interact. energy: -1.785 local terms energy: -237.581995 where: bonds (distance) C4'-P energy: -39.533 bonds (distance) P-C4' energy: -49.523 flat angles C4'-P-C4' energy: -55.509 flat angles P-C4'-P energy: -42.445 tors. eta vs tors. theta energy: -50.572 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: 6, replica: 3 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -890.293910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.293910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.493910 (E_RNA) where: Base-Base interactions energy: -518.730 where: short stacking energy: -222.605 Base-Backbone interact. energy: -1.160 local terms energy: -251.604293 where: bonds (distance) C4'-P energy: -52.492 bonds (distance) P-C4' energy: -47.939 flat angles C4'-P-C4' energy: -53.801 flat angles P-C4'-P energy: -40.236 tors. eta vs tors. theta energy: -57.136 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: 2 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -847.131922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.131922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.731922 (E_RNA) where: Base-Base interactions energy: -492.338 where: short stacking energy: -223.042 Base-Backbone interact. energy: -0.941 local terms energy: -231.453423 where: bonds (distance) C4'-P energy: -45.033 bonds (distance) P-C4' energy: -48.454 flat angles C4'-P-C4' energy: -59.876 flat angles P-C4'-P energy: -22.272 tors. eta vs tors. theta energy: -55.818 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: 8, replica: 5 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -778.047388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.047388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.647388 (E_RNA) where: Base-Base interactions energy: -444.299 where: short stacking energy: -176.821 Base-Backbone interact. energy: -1.981 local terms energy: -209.367735 where: bonds (distance) C4'-P energy: -47.186 bonds (distance) P-C4' energy: -44.798 flat angles C4'-P-C4' energy: -49.201 flat angles P-C4'-P energy: -30.560 tors. eta vs tors. theta energy: -37.622 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: 9, replica: 6 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -691.217476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.217476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.817476 (E_RNA) where: Base-Base interactions energy: -382.694 where: short stacking energy: -150.000 Base-Backbone interact. energy: -0.007 local terms energy: -186.116123 where: bonds (distance) C4'-P energy: -29.302 bonds (distance) P-C4' energy: -41.860 flat angles C4'-P-C4' energy: -45.239 flat angles P-C4'-P energy: -35.488 tors. eta vs tors. theta energy: -34.226 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: 10, replica: 1 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -659.611457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.611457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.211457 (E_RNA) where: Base-Base interactions energy: -355.146 where: short stacking energy: -136.261 Base-Backbone interact. energy: -1.767 local terms energy: -180.298091 where: bonds (distance) C4'-P energy: -37.735 bonds (distance) P-C4' energy: -47.878 flat angles C4'-P-C4' energy: -49.373 flat angles P-C4'-P energy: -24.795 tors. eta vs tors. theta energy: -20.517 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: 8 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -1052.395790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.395790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.995790 (E_RNA) where: Base-Base interactions energy: -637.950 where: short stacking energy: -272.648 Base-Backbone interact. energy: -1.621 local terms energy: -290.424296 where: bonds (distance) C4'-P energy: -50.743 bonds (distance) P-C4' energy: -56.347 flat angles C4'-P-C4' energy: -62.669 flat angles P-C4'-P energy: -34.987 tors. eta vs tors. theta energy: -85.678 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: 2, replica: 10 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -1035.043702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.043702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.443702 (E_RNA) where: Base-Base interactions energy: -647.445 where: short stacking energy: -263.820 Base-Backbone interact. energy: -2.122 local terms energy: -264.876107 where: bonds (distance) C4'-P energy: -49.655 bonds (distance) P-C4' energy: -51.483 flat angles C4'-P-C4' energy: -54.800 flat angles P-C4'-P energy: -38.213 tors. eta vs tors. theta energy: -70.725 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: 3, replica: 9 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -991.269930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.269930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.869930 (E_RNA) where: Base-Base interactions energy: -621.342 where: short stacking energy: -233.471 Base-Backbone interact. energy: -2.537 local terms energy: -244.990800 where: bonds (distance) C4'-P energy: -46.369 bonds (distance) P-C4' energy: -54.118 flat angles C4'-P-C4' energy: -45.070 flat angles P-C4'-P energy: -40.129 tors. eta vs tors. theta energy: -59.305 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: 4, replica: 7 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -980.822617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.822617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.422617 (E_RNA) where: Base-Base interactions energy: -591.523 where: short stacking energy: -249.874 Base-Backbone interact. energy: -2.267 local terms energy: -264.633125 where: bonds (distance) C4'-P energy: -46.594 bonds (distance) P-C4' energy: -48.331 flat angles C4'-P-C4' energy: -51.153 flat angles P-C4'-P energy: -42.404 tors. eta vs tors. theta energy: -76.151 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: 5, replica: 4 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -950.028707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.028707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.428707 (E_RNA) where: Base-Base interactions energy: -570.118 where: short stacking energy: -217.328 Base-Backbone interact. energy: 1.071 local terms energy: -260.382276 where: bonds (distance) C4'-P energy: -52.800 bonds (distance) P-C4' energy: -54.621 flat angles C4'-P-C4' energy: -58.197 flat angles P-C4'-P energy: -39.376 tors. eta vs tors. theta energy: -55.389 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: 6, replica: 3 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -857.248159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.248159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.248159 (E_RNA) where: Base-Base interactions energy: -506.551 where: short stacking energy: -210.055 Base-Backbone interact. energy: -2.418 local terms energy: -231.279586 where: bonds (distance) C4'-P energy: -48.461 bonds (distance) P-C4' energy: -43.387 flat angles C4'-P-C4' energy: -48.690 flat angles P-C4'-P energy: -40.234 tors. eta vs tors. theta energy: -50.508 Dist. restrs. and SS energy: -117.000 (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: 351 Temperature: 1.200000 Total energy: -822.438964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.438964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.638964 (E_RNA) where: Base-Base interactions energy: -479.109 where: short stacking energy: -179.344 Base-Backbone interact. energy: -0.323 local terms energy: -224.206385 where: bonds (distance) C4'-P energy: -51.525 bonds (distance) P-C4' energy: -56.774 flat angles C4'-P-C4' energy: -50.145 flat angles P-C4'-P energy: -23.221 tors. eta vs tors. theta energy: -42.542 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: 5 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -778.687219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.687219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.887219 (E_RNA) where: Base-Base interactions energy: -449.958 where: short stacking energy: -177.864 Base-Backbone interact. energy: -0.361 local terms energy: -209.567860 where: bonds (distance) C4'-P energy: -43.965 bonds (distance) P-C4' energy: -44.536 flat angles C4'-P-C4' energy: -47.221 flat angles P-C4'-P energy: -30.707 tors. eta vs tors. theta energy: -43.140 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: 9, replica: 6 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -705.193738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.193738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.593738 (E_RNA) where: Base-Base interactions energy: -397.450 where: short stacking energy: -159.649 Base-Backbone interact. energy: -1.465 local terms energy: -185.678516 where: bonds (distance) C4'-P energy: -34.517 bonds (distance) P-C4' energy: -47.050 flat angles C4'-P-C4' energy: -49.773 flat angles P-C4'-P energy: -24.079 tors. eta vs tors. theta energy: -30.259 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: 10, replica: 1 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -675.895438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.895438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.095438 (E_RNA) where: Base-Base interactions energy: -352.576 where: short stacking energy: -145.272 Base-Backbone interact. energy: -0.923 local terms energy: -203.595918 where: bonds (distance) C4'-P energy: -46.092 bonds (distance) P-C4' energy: -49.086 flat angles C4'-P-C4' energy: -52.001 flat angles P-C4'-P energy: -30.713 tors. eta vs tors. theta energy: -25.703 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: 1, replica: 8 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -1054.947852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.947852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.547852 (E_RNA) where: Base-Base interactions energy: -658.385 where: short stacking energy: -254.220 Base-Backbone interact. energy: -1.799 local terms energy: -272.364245 where: bonds (distance) C4'-P energy: -50.084 bonds (distance) P-C4' energy: -53.297 flat angles C4'-P-C4' energy: -51.980 flat angles P-C4'-P energy: -42.449 tors. eta vs tors. theta energy: -74.555 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: 2, replica: 10 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -1046.340003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.340003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.740003 (E_RNA) where: Base-Base interactions energy: -654.134 where: short stacking energy: -253.759 Base-Backbone interact. energy: 3.712 local terms energy: -275.317638 where: bonds (distance) C4'-P energy: -54.178 bonds (distance) P-C4' energy: -61.650 flat angles C4'-P-C4' energy: -56.742 flat angles P-C4'-P energy: -34.732 tors. eta vs tors. theta energy: -68.016 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: 3, replica: 9 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -969.164170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.164170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.764170 (E_RNA) where: Base-Base interactions energy: -582.773 where: short stacking energy: -236.046 Base-Backbone interact. energy: -1.377 local terms energy: -262.614211 where: bonds (distance) C4'-P energy: -46.443 bonds (distance) P-C4' energy: -53.745 flat angles C4'-P-C4' energy: -56.923 flat angles P-C4'-P energy: -40.904 tors. eta vs tors. theta energy: -64.599 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: 4, replica: 7 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -957.828261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.828261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.428261 (E_RNA) where: Base-Base interactions energy: -573.008 where: short stacking energy: -242.422 Base-Backbone interact. energy: 0.105 local terms energy: -262.524719 where: bonds (distance) C4'-P energy: -35.413 bonds (distance) P-C4' energy: -58.147 flat angles C4'-P-C4' energy: -59.928 flat angles P-C4'-P energy: -41.260 tors. eta vs tors. theta energy: -67.777 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: 5, replica: 4 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -939.999504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.999504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.399504 (E_RNA) where: Base-Base interactions energy: -574.276 where: short stacking energy: -225.150 Base-Backbone interact. energy: -0.506 local terms energy: -244.617157 where: bonds (distance) C4'-P energy: -46.953 bonds (distance) P-C4' energy: -46.464 flat angles C4'-P-C4' energy: -58.137 flat angles P-C4'-P energy: -29.905 tors. eta vs tors. theta energy: -63.158 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: 6, replica: 3 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -852.133384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.133384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.333384 (E_RNA) where: Base-Base interactions energy: -508.560 where: short stacking energy: -213.732 Base-Backbone interact. energy: -2.174 local terms energy: -222.598926 where: bonds (distance) C4'-P energy: -51.108 bonds (distance) P-C4' energy: -40.290 flat angles C4'-P-C4' energy: -41.422 flat angles P-C4'-P energy: -37.253 tors. eta vs tors. theta energy: -52.526 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: 2 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -825.643003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.643003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.243003 (E_RNA) where: Base-Base interactions energy: -483.064 where: short stacking energy: -210.428 Base-Backbone interact. energy: -3.138 local terms energy: -217.041113 where: bonds (distance) C4'-P energy: -31.500 bonds (distance) P-C4' energy: -50.388 flat angles C4'-P-C4' energy: -55.729 flat angles P-C4'-P energy: -28.548 tors. eta vs tors. theta energy: -50.876 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: 8, replica: 5 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -769.832185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.832185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.432185 (E_RNA) where: Base-Base interactions energy: -441.728 where: short stacking energy: -187.429 Base-Backbone interact. energy: -0.785 local terms energy: -204.919843 where: bonds (distance) C4'-P energy: -34.891 bonds (distance) P-C4' energy: -46.670 flat angles C4'-P-C4' energy: -45.730 flat angles P-C4'-P energy: -34.594 tors. eta vs tors. theta energy: -43.035 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: 9, replica: 1 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -696.684151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.684151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.884151 (E_RNA) where: Base-Base interactions energy: -374.884 where: short stacking energy: -151.431 Base-Backbone interact. energy: -0.745 local terms energy: -202.255051 where: bonds (distance) C4'-P energy: -44.450 bonds (distance) P-C4' energy: -52.766 flat angles C4'-P-C4' energy: -41.537 flat angles P-C4'-P energy: -31.749 tors. eta vs tors. theta energy: -31.753 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: 10, replica: 6 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -682.887717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.887717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.287717 (E_RNA) where: Base-Base interactions energy: -363.917 where: short stacking energy: -150.086 Base-Backbone interact. energy: -1.014 local terms energy: -197.356843 where: bonds (distance) C4'-P energy: -43.200 bonds (distance) P-C4' energy: -46.418 flat angles C4'-P-C4' energy: -37.400 flat angles P-C4'-P energy: -31.140 tors. eta vs tors. theta energy: -39.199 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: 1, replica: 8 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -1041.521620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.521620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.121620 (E_RNA) where: Base-Base interactions energy: -638.578 where: short stacking energy: -255.539 Base-Backbone interact. energy: -1.337 local terms energy: -279.206765 where: bonds (distance) C4'-P energy: -48.460 bonds (distance) P-C4' energy: -59.401 flat angles C4'-P-C4' energy: -61.235 flat angles P-C4'-P energy: -37.290 tors. eta vs tors. theta energy: -72.821 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: 2, replica: 9 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -999.278776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.278776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.278776 (E_RNA) where: Base-Base interactions energy: -595.878 where: short stacking energy: -237.929 Base-Backbone interact. energy: -1.306 local terms energy: -285.094301 where: bonds (distance) C4'-P energy: -55.892 bonds (distance) P-C4' energy: -55.256 flat angles C4'-P-C4' energy: -66.336 flat angles P-C4'-P energy: -43.921 tors. eta vs tors. theta energy: -63.689 Dist. restrs. and SS energy: -117.000 (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: 353 Temperature: 1.000000 Total energy: -1018.115813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.115813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.715813 (E_RNA) where: Base-Base interactions energy: -628.623 where: short stacking energy: -251.265 Base-Backbone interact. energy: -1.590 local terms energy: -265.502491 where: bonds (distance) C4'-P energy: -51.916 bonds (distance) P-C4' energy: -53.831 flat angles C4'-P-C4' energy: -57.001 flat angles P-C4'-P energy: -29.363 tors. eta vs tors. theta energy: -73.392 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: 4, replica: 7 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -975.151929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.151929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.551929 (E_RNA) where: Base-Base interactions energy: -596.115 where: short stacking energy: -232.416 Base-Backbone interact. energy: -2.434 local terms energy: -256.002730 where: bonds (distance) C4'-P energy: -56.007 bonds (distance) P-C4' energy: -48.612 flat angles C4'-P-C4' energy: -51.282 flat angles P-C4'-P energy: -40.034 tors. eta vs tors. theta energy: -60.068 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: 5, replica: 4 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -961.441690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.441690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.841690 (E_RNA) where: Base-Base interactions energy: -587.393 where: short stacking energy: -247.075 Base-Backbone interact. energy: -0.297 local terms energy: -253.151011 where: bonds (distance) C4'-P energy: -43.831 bonds (distance) P-C4' energy: -59.634 flat angles C4'-P-C4' energy: -49.122 flat angles P-C4'-P energy: -31.919 tors. eta vs tors. theta energy: -68.645 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: 6, replica: 2 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -875.360019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.360019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.960019 (E_RNA) where: Base-Base interactions energy: -510.897 where: short stacking energy: -198.111 Base-Backbone interact. energy: -0.779 local terms energy: -241.283705 where: bonds (distance) C4'-P energy: -42.139 bonds (distance) P-C4' energy: -54.619 flat angles C4'-P-C4' energy: -54.900 flat angles P-C4'-P energy: -33.483 tors. eta vs tors. theta energy: -56.142 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: 7, replica: 3 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -865.322560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.322560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.922560 (E_RNA) where: Base-Base interactions energy: -492.934 where: short stacking energy: -214.347 Base-Backbone interact. energy: -1.374 local terms energy: -248.614490 where: bonds (distance) C4'-P energy: -54.006 bonds (distance) P-C4' energy: -53.552 flat angles C4'-P-C4' energy: -48.616 flat angles P-C4'-P energy: -37.016 tors. eta vs tors. theta energy: -55.425 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: 8, replica: 5 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -723.861585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.861585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.461585 (E_RNA) where: Base-Base interactions energy: -409.936 where: short stacking energy: -156.657 Base-Backbone interact. energy: -1.226 local terms energy: -190.299390 where: bonds (distance) C4'-P energy: -37.988 bonds (distance) P-C4' energy: -47.381 flat angles C4'-P-C4' energy: -47.183 flat angles P-C4'-P energy: -19.184 tors. eta vs tors. theta energy: -38.564 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: 9, replica: 1 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -671.778643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.778643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.378643 (E_RNA) where: Base-Base interactions energy: -369.839 where: short stacking energy: -153.421 Base-Backbone interact. energy: -1.161 local terms energy: -187.378982 where: bonds (distance) C4'-P energy: -36.191 bonds (distance) P-C4' energy: -44.614 flat angles C4'-P-C4' energy: -38.794 flat angles P-C4'-P energy: -26.966 tors. eta vs tors. theta energy: -40.814 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: 10, replica: 6 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -666.649288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.649288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.049288 (E_RNA) where: Base-Base interactions energy: -369.321 where: short stacking energy: -142.169 Base-Backbone interact. energy: 1.132 local terms energy: -177.860565 where: bonds (distance) C4'-P energy: -34.347 bonds (distance) P-C4' energy: -44.962 flat angles C4'-P-C4' energy: -49.494 flat angles P-C4'-P energy: -26.437 tors. eta vs tors. theta energy: -22.621 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: 1, replica: 9 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -992.580218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.580218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.180218 (E_RNA) where: Base-Base interactions energy: -599.182 where: short stacking energy: -233.875 Base-Backbone interact. energy: -0.806 local terms energy: -270.192754 where: bonds (distance) C4'-P energy: -53.002 bonds (distance) P-C4' energy: -53.081 flat angles C4'-P-C4' energy: -59.663 flat angles P-C4'-P energy: -41.995 tors. eta vs tors. theta energy: -62.452 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: 2, replica: 8 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -1020.619603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.619603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.219603 (E_RNA) where: Base-Base interactions energy: -602.676 where: short stacking energy: -258.820 Base-Backbone interact. energy: -1.848 local terms energy: -293.696107 where: bonds (distance) C4'-P energy: -52.726 bonds (distance) P-C4' energy: -62.262 flat angles C4'-P-C4' energy: -60.973 flat angles P-C4'-P energy: -43.269 tors. eta vs tors. theta energy: -74.467 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: 3, replica: 10 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -1018.463397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.463397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.063397 (E_RNA) where: Base-Base interactions energy: -632.800 where: short stacking energy: -250.676 Base-Backbone interact. energy: -2.571 local terms energy: -260.692137 where: bonds (distance) C4'-P energy: -54.990 bonds (distance) P-C4' energy: -54.904 flat angles C4'-P-C4' energy: -51.417 flat angles P-C4'-P energy: -36.849 tors. eta vs tors. theta energy: -62.532 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: 4, replica: 7 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -968.500648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.500648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.100648 (E_RNA) where: Base-Base interactions energy: -574.367 where: short stacking energy: -249.467 Base-Backbone interact. energy: -0.939 local terms energy: -270.794923 where: bonds (distance) C4'-P energy: -55.207 bonds (distance) P-C4' energy: -60.760 flat angles C4'-P-C4' energy: -48.729 flat angles P-C4'-P energy: -35.788 tors. eta vs tors. theta energy: -70.311 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: 5, replica: 4 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -970.483921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.483921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.883921 (E_RNA) where: Base-Base interactions energy: -584.391 where: short stacking energy: -240.941 Base-Backbone interact. energy: -1.351 local terms energy: -264.142449 where: bonds (distance) C4'-P energy: -45.416 bonds (distance) P-C4' energy: -51.011 flat angles C4'-P-C4' energy: -54.609 flat angles P-C4'-P energy: -39.421 tors. eta vs tors. theta energy: -73.685 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: 6, replica: 2 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -882.476655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.476655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.076655 (E_RNA) where: Base-Base interactions energy: -522.697 where: short stacking energy: -216.383 Base-Backbone interact. energy: 0.916 local terms energy: -238.296524 where: bonds (distance) C4'-P energy: -42.498 bonds (distance) P-C4' energy: -56.133 flat angles C4'-P-C4' energy: -51.495 flat angles P-C4'-P energy: -26.445 tors. eta vs tors. theta energy: -61.725 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: 7, replica: 3 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -839.837161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.837161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.637161 (E_RNA) where: Base-Base interactions energy: -496.402 where: short stacking energy: -199.918 Base-Backbone interact. energy: -0.746 local terms energy: -227.488769 where: bonds (distance) C4'-P energy: -51.300 bonds (distance) P-C4' energy: -50.538 flat angles C4'-P-C4' energy: -59.540 flat angles P-C4'-P energy: -27.116 tors. eta vs tors. theta energy: -38.995 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: 8, replica: 5 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -710.819146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.819146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.819146 (E_RNA) where: Base-Base interactions energy: -394.848 where: short stacking energy: -159.341 Base-Backbone interact. energy: 1.541 local terms energy: -200.512333 where: bonds (distance) C4'-P energy: -42.584 bonds (distance) P-C4' energy: -44.951 flat angles C4'-P-C4' energy: -51.492 flat angles P-C4'-P energy: -25.812 tors. eta vs tors. theta energy: -35.673 Dist. restrs. and SS energy: -117.000 (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: 354 Temperature: 1.300000 Total energy: -700.999437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.999437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.199437 (E_RNA) where: Base-Base interactions energy: -388.481 where: short stacking energy: -161.496 Base-Backbone interact. energy: -0.114 local terms energy: -193.604390 where: bonds (distance) C4'-P energy: -38.260 bonds (distance) P-C4' energy: -56.037 flat angles C4'-P-C4' energy: -46.829 flat angles P-C4'-P energy: -21.541 tors. eta vs tors. theta energy: -30.938 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: 10, replica: 1 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -659.689021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.689021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.889021 (E_RNA) where: Base-Base interactions energy: -366.587 where: short stacking energy: -147.145 Base-Backbone interact. energy: -0.409 local terms energy: -182.892918 where: bonds (distance) C4'-P energy: -46.588 bonds (distance) P-C4' energy: -35.393 flat angles C4'-P-C4' energy: -49.849 flat angles P-C4'-P energy: -23.584 tors. eta vs tors. theta energy: -27.479 Dist. restrs. and SS energy: -109.800 (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: 355 Temperature: 0.900000 Total energy: -1003.828147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.828147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.228147 (E_RNA) where: Base-Base interactions energy: -609.322 where: short stacking energy: -250.420 Base-Backbone interact. energy: -2.254 local terms energy: -271.652472 where: bonds (distance) C4'-P energy: -44.618 bonds (distance) P-C4' energy: -63.691 flat angles C4'-P-C4' energy: -60.416 flat angles P-C4'-P energy: -41.010 tors. eta vs tors. theta energy: -61.918 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: 2, replica: 10 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -1015.857338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.857338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.457338 (E_RNA) where: Base-Base interactions energy: -612.703 where: short stacking energy: -254.768 Base-Backbone interact. energy: -0.997 local terms energy: -279.757699 where: bonds (distance) C4'-P energy: -55.809 bonds (distance) P-C4' energy: -59.882 flat angles C4'-P-C4' energy: -60.931 flat angles P-C4'-P energy: -38.375 tors. eta vs tors. theta energy: -64.760 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: 3, replica: 8 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -1018.093589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.093589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.493589 (E_RNA) where: Base-Base interactions energy: -622.722 where: short stacking energy: -263.713 Base-Backbone interact. energy: -0.669 local terms energy: -274.103125 where: bonds (distance) C4'-P energy: -53.552 bonds (distance) P-C4' energy: -52.931 flat angles C4'-P-C4' energy: -59.815 flat angles P-C4'-P energy: -33.518 tors. eta vs tors. theta energy: -74.288 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: 4, replica: 4 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -981.445308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.445308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.045308 (E_RNA) where: Base-Base interactions energy: -589.613 where: short stacking energy: -244.619 Base-Backbone interact. energy: -1.090 local terms energy: -268.342271 where: bonds (distance) C4'-P energy: -48.010 bonds (distance) P-C4' energy: -55.514 flat angles C4'-P-C4' energy: -55.390 flat angles P-C4'-P energy: -36.511 tors. eta vs tors. theta energy: -72.917 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: 5, replica: 7 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -969.339265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.339265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.939265 (E_RNA) where: Base-Base interactions energy: -606.786 where: short stacking energy: -257.086 Base-Backbone interact. energy: -0.775 local terms energy: -239.378727 where: bonds (distance) C4'-P energy: -44.853 bonds (distance) P-C4' energy: -39.857 flat angles C4'-P-C4' energy: -53.277 flat angles P-C4'-P energy: -31.405 tors. eta vs tors. theta energy: -69.986 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: 6, replica: 3 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -850.617157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.617157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.217157 (E_RNA) where: Base-Base interactions energy: -491.316 where: short stacking energy: -202.797 Base-Backbone interact. energy: -0.421 local terms energy: -236.480304 where: bonds (distance) C4'-P energy: -53.200 bonds (distance) P-C4' energy: -52.359 flat angles C4'-P-C4' energy: -52.143 flat angles P-C4'-P energy: -25.569 tors. eta vs tors. theta energy: -53.209 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: 7, replica: 2 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -814.949736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.949736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.549736 (E_RNA) where: Base-Base interactions energy: -476.268 where: short stacking energy: -186.311 Base-Backbone interact. energy: -0.634 local terms energy: -215.647140 where: bonds (distance) C4'-P energy: -42.561 bonds (distance) P-C4' energy: -47.981 flat angles C4'-P-C4' energy: -50.268 flat angles P-C4'-P energy: -27.260 tors. eta vs tors. theta energy: -47.577 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: 8, replica: 5 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -717.233931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.233931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.633931 (E_RNA) where: Base-Base interactions energy: -415.213 where: short stacking energy: -168.245 Base-Backbone interact. energy: -1.447 local terms energy: -179.973804 where: bonds (distance) C4'-P energy: -45.956 bonds (distance) P-C4' energy: -38.777 flat angles C4'-P-C4' energy: -41.871 flat angles P-C4'-P energy: -24.079 tors. eta vs tors. theta energy: -29.291 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: 9, replica: 6 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -720.907354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.907354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.107354 (E_RNA) where: Base-Base interactions energy: -399.396 where: short stacking energy: -163.699 Base-Backbone interact. energy: -0.890 local terms energy: -201.821456 where: bonds (distance) C4'-P energy: -44.308 bonds (distance) P-C4' energy: -40.495 flat angles C4'-P-C4' energy: -50.876 flat angles P-C4'-P energy: -37.212 tors. eta vs tors. theta energy: -28.930 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: 10, replica: 1 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -686.329644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.329644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.529644 (E_RNA) where: Base-Base interactions energy: -381.847 where: short stacking energy: -158.617 Base-Backbone interact. energy: 1.221 local terms energy: -186.903757 where: bonds (distance) C4'-P energy: -44.485 bonds (distance) P-C4' energy: -47.066 flat angles C4'-P-C4' energy: -45.666 flat angles P-C4'-P energy: -18.681 tors. eta vs tors. theta energy: -31.006 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: 1, replica: 10 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -1065.665556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.665556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.265556 (E_RNA) where: Base-Base interactions energy: -670.080 where: short stacking energy: -261.903 Base-Backbone interact. energy: -3.014 local terms energy: -270.171208 where: bonds (distance) C4'-P energy: -54.155 bonds (distance) P-C4' energy: -57.207 flat angles C4'-P-C4' energy: -55.809 flat angles P-C4'-P energy: -38.694 tors. eta vs tors. theta energy: -64.305 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: 2, replica: 9 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -1003.028129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.028129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.428129 (E_RNA) where: Base-Base interactions energy: -612.741 where: short stacking energy: -251.512 Base-Backbone interact. energy: -1.272 local terms energy: -268.415817 where: bonds (distance) C4'-P energy: -52.227 bonds (distance) P-C4' energy: -61.037 flat angles C4'-P-C4' energy: -56.209 flat angles P-C4'-P energy: -34.714 tors. eta vs tors. theta energy: -64.229 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: 3, replica: 8 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -998.837510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.837510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.037510 (E_RNA) where: Base-Base interactions energy: -597.812 where: short stacking energy: -241.075 Base-Backbone interact. energy: 2.000 local terms energy: -284.225605 where: bonds (distance) C4'-P energy: -47.831 bonds (distance) P-C4' energy: -58.395 flat angles C4'-P-C4' energy: -57.770 flat angles P-C4'-P energy: -45.509 tors. eta vs tors. theta energy: -74.720 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: 4, replica: 4 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -958.348653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.348653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.548653 (E_RNA) where: Base-Base interactions energy: -577.869 where: short stacking energy: -251.224 Base-Backbone interact. energy: -2.831 local terms energy: -258.849111 where: bonds (distance) C4'-P energy: -50.240 bonds (distance) P-C4' energy: -44.996 flat angles C4'-P-C4' energy: -57.757 flat angles P-C4'-P energy: -35.389 tors. eta vs tors. theta energy: -70.467 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: 5, replica: 7 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -962.198569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.198569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.198569 (E_RNA) where: Base-Base interactions energy: -562.439 where: short stacking energy: -241.880 Base-Backbone interact. energy: -1.279 local terms energy: -281.481084 where: bonds (distance) C4'-P energy: -44.027 bonds (distance) P-C4' energy: -57.961 flat angles C4'-P-C4' energy: -58.151 flat angles P-C4'-P energy: -45.228 tors. eta vs tors. theta energy: -76.115 Dist. restrs. and SS energy: -117.000 (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: 356 Temperature: 1.150000 Total energy: -838.934199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.934199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.134199 (E_RNA) where: Base-Base interactions energy: -486.389 where: short stacking energy: -199.118 Base-Backbone interact. energy: 0.117 local terms energy: -233.861761 where: bonds (distance) C4'-P energy: -35.489 bonds (distance) P-C4' energy: -57.164 flat angles C4'-P-C4' energy: -63.453 flat angles P-C4'-P energy: -29.952 tors. eta vs tors. theta energy: -47.804 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: 2 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -849.459544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.459544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.059544 (E_RNA) where: Base-Base interactions energy: -504.983 where: short stacking energy: -205.554 Base-Backbone interact. energy: -0.296 local terms energy: -221.780886 where: bonds (distance) C4'-P energy: -47.215 bonds (distance) P-C4' energy: -45.837 flat angles C4'-P-C4' energy: -47.891 flat angles P-C4'-P energy: -33.171 tors. eta vs tors. theta energy: -47.667 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: 8, replica: 5 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -753.519329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.519329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.519329 (E_RNA) where: Base-Base interactions energy: -406.156 where: short stacking energy: -166.066 Base-Backbone interact. energy: -1.629 local terms energy: -228.734415 where: bonds (distance) C4'-P energy: -43.984 bonds (distance) P-C4' energy: -45.310 flat angles C4'-P-C4' energy: -60.088 flat angles P-C4'-P energy: -37.167 tors. eta vs tors. theta energy: -42.186 Dist. restrs. and SS energy: -117.000 (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: 356 Temperature: 1.300000 Total energy: -693.500956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.500956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.700956 (E_RNA) where: Base-Base interactions energy: -386.244 where: short stacking energy: -151.144 Base-Backbone interact. energy: -1.282 local terms energy: -187.175234 where: bonds (distance) C4'-P energy: -44.988 bonds (distance) P-C4' energy: -39.227 flat angles C4'-P-C4' energy: -43.391 flat angles P-C4'-P energy: -25.738 tors. eta vs tors. theta energy: -33.831 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: 10, replica: 1 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -698.808549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.808549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.008549 (E_RNA) where: Base-Base interactions energy: -397.251 where: short stacking energy: -166.800 Base-Backbone interact. energy: -0.411 local terms energy: -182.346022 where: bonds (distance) C4'-P energy: -45.408 bonds (distance) P-C4' energy: -34.704 flat angles C4'-P-C4' energy: -33.574 flat angles P-C4'-P energy: -26.950 tors. eta vs tors. theta energy: -41.710 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: 1, replica: 10 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -1067.195597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.195597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.795597 (E_RNA) where: Base-Base interactions energy: -667.285 where: short stacking energy: -260.098 Base-Backbone interact. energy: -0.777 local terms energy: -276.733196 where: bonds (distance) C4'-P energy: -48.746 bonds (distance) P-C4' energy: -56.035 flat angles C4'-P-C4' energy: -60.165 flat angles P-C4'-P energy: -43.459 tors. eta vs tors. theta energy: -68.328 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: 2, replica: 8 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -1007.330599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.330599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.930599 (E_RNA) where: Base-Base interactions energy: -592.445 where: short stacking energy: -255.631 Base-Backbone interact. energy: -0.026 local terms energy: -292.460200 where: bonds (distance) C4'-P energy: -55.449 bonds (distance) P-C4' energy: -57.163 flat angles C4'-P-C4' energy: -58.588 flat angles P-C4'-P energy: -44.236 tors. eta vs tors. theta energy: -77.024 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: 3, replica: 9 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -973.108340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.108340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.108340 (E_RNA) where: Base-Base interactions energy: -594.199 where: short stacking energy: -236.892 Base-Backbone interact. energy: -0.452 local terms energy: -261.457025 where: bonds (distance) C4'-P energy: -53.193 bonds (distance) P-C4' energy: -54.059 flat angles C4'-P-C4' energy: -50.040 flat angles P-C4'-P energy: -40.951 tors. eta vs tors. theta energy: -63.215 Dist. restrs. and SS energy: -117.000 (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: 7 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -974.462819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.462819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.662819 (E_RNA) where: Base-Base interactions energy: -582.906 where: short stacking energy: -243.118 Base-Backbone interact. energy: -1.138 local terms energy: -271.618200 where: bonds (distance) C4'-P energy: -51.970 bonds (distance) P-C4' energy: -56.869 flat angles C4'-P-C4' energy: -50.884 flat angles P-C4'-P energy: -36.533 tors. eta vs tors. theta energy: -75.362 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: 5, replica: 4 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -945.413527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.413527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.613527 (E_RNA) where: Base-Base interactions energy: -564.280 where: short stacking energy: -240.417 Base-Backbone interact. energy: -0.139 local terms energy: -262.194042 where: bonds (distance) C4'-P energy: -49.923 bonds (distance) P-C4' energy: -49.888 flat angles C4'-P-C4' energy: -53.610 flat angles P-C4'-P energy: -36.652 tors. eta vs tors. theta energy: -72.122 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: 6, replica: 3 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -862.667451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.667451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.267451 (E_RNA) where: Base-Base interactions energy: -501.092 where: short stacking energy: -218.347 Base-Backbone interact. energy: -0.296 local terms energy: -238.879496 where: bonds (distance) C4'-P energy: -52.506 bonds (distance) P-C4' energy: -45.457 flat angles C4'-P-C4' energy: -53.023 flat angles P-C4'-P energy: -28.575 tors. eta vs tors. theta energy: -59.319 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: 7, replica: 2 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -832.423081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.423081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.623081 (E_RNA) where: Base-Base interactions energy: -483.516 where: short stacking energy: -202.958 Base-Backbone interact. energy: 0.338 local terms energy: -230.444748 where: bonds (distance) C4'-P energy: -47.915 bonds (distance) P-C4' energy: -47.938 flat angles C4'-P-C4' energy: -46.000 flat angles P-C4'-P energy: -31.817 tors. eta vs tors. theta energy: -56.776 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: 6 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -706.422681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.422681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.622681 (E_RNA) where: Base-Base interactions energy: -394.365 where: short stacking energy: -163.077 Base-Backbone interact. energy: -2.493 local terms energy: -190.764234 where: bonds (distance) C4'-P energy: -45.447 bonds (distance) P-C4' energy: -41.737 flat angles C4'-P-C4' energy: -45.173 flat angles P-C4'-P energy: -25.071 tors. eta vs tors. theta energy: -33.336 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: 9, replica: 5 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -688.159367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.159367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.959367 (E_RNA) where: Base-Base interactions energy: -389.464 where: short stacking energy: -160.145 Base-Backbone interact. energy: 0.038 local terms energy: -183.533795 where: bonds (distance) C4'-P energy: -33.340 bonds (distance) P-C4' energy: -50.204 flat angles C4'-P-C4' energy: -35.656 flat angles P-C4'-P energy: -29.919 tors. eta vs tors. theta energy: -34.414 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: 10, replica: 1 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -666.240059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.240059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.640059 (E_RNA) where: Base-Base interactions energy: -355.697 where: short stacking energy: -130.715 Base-Backbone interact. energy: -1.413 local terms energy: -188.529731 where: bonds (distance) C4'-P energy: -35.785 bonds (distance) P-C4' energy: -43.743 flat angles C4'-P-C4' energy: -47.188 flat angles P-C4'-P energy: -27.916 tors. eta vs tors. theta energy: -33.898 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: 1, replica: 10 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -1065.317656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.317656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.517656 (E_RNA) where: Base-Base interactions energy: -656.394 where: short stacking energy: -257.835 Base-Backbone interact. energy: 2.711 local terms energy: -292.834300 where: bonds (distance) C4'-P energy: -54.438 bonds (distance) P-C4' energy: -53.228 flat angles C4'-P-C4' energy: -66.363 flat angles P-C4'-P energy: -49.687 tors. eta vs tors. theta energy: -69.118 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: 2, replica: 8 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -1022.356227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.356227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.956227 (E_RNA) where: Base-Base interactions energy: -614.140 where: short stacking energy: -259.702 Base-Backbone interact. energy: -0.593 local terms energy: -285.223850 where: bonds (distance) C4'-P energy: -52.444 bonds (distance) P-C4' energy: -56.814 flat angles C4'-P-C4' energy: -58.955 flat angles P-C4'-P energy: -35.064 tors. eta vs tors. theta energy: -81.946 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: 3, replica: 9 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -1000.533661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.533661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.133661 (E_RNA) where: Base-Base interactions energy: -608.300 where: short stacking energy: -255.103 Base-Backbone interact. energy: -3.673 local terms energy: -266.160211 where: bonds (distance) C4'-P energy: -47.609 bonds (distance) P-C4' energy: -46.469 flat angles C4'-P-C4' energy: -59.999 flat angles P-C4'-P energy: -36.958 tors. eta vs tors. theta energy: -75.125 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: 4, replica: 7 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -978.288863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.288863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.888863 (E_RNA) where: Base-Base interactions energy: -591.830 where: short stacking energy: -252.271 Base-Backbone interact. energy: -0.311 local terms energy: -263.747326 where: bonds (distance) C4'-P energy: -45.353 bonds (distance) P-C4' energy: -50.641 flat angles C4'-P-C4' energy: -52.842 flat angles P-C4'-P energy: -37.655 tors. eta vs tors. theta energy: -77.257 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: 5, replica: 4 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -954.896467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.896467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.096467 (E_RNA) where: Base-Base interactions energy: -574.179 where: short stacking energy: -241.871 Base-Backbone interact. energy: -0.849 local terms energy: -261.069145 where: bonds (distance) C4'-P energy: -51.273 bonds (distance) P-C4' energy: -38.194 flat angles C4'-P-C4' energy: -63.018 flat angles P-C4'-P energy: -36.646 tors. eta vs tors. theta energy: -71.939 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: 6, replica: 3 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -864.864043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.864043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.264043 (E_RNA) where: Base-Base interactions energy: -495.597 where: short stacking energy: -205.406 Base-Backbone interact. energy: -3.545 local terms energy: -245.122072 where: bonds (distance) C4'-P energy: -44.478 bonds (distance) P-C4' energy: -42.584 flat angles C4'-P-C4' energy: -56.662 flat angles P-C4'-P energy: -43.945 tors. eta vs tors. theta energy: -57.454 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: 7, replica: 2 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -838.314233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.314233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.714233 (E_RNA) where: Base-Base interactions energy: -476.547 where: short stacking energy: -211.956 Base-Backbone interact. energy: 0.710 local terms energy: -241.877837 where: bonds (distance) C4'-P energy: -41.000 bonds (distance) P-C4' energy: -55.547 flat angles C4'-P-C4' energy: -45.793 flat angles P-C4'-P energy: -37.604 tors. eta vs tors. theta energy: -61.933 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: 6 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -679.340184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.340184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.940184 (E_RNA) where: Base-Base interactions energy: -368.829 where: short stacking energy: -145.347 Base-Backbone interact. energy: 3.252 local terms energy: -191.362998 where: bonds (distance) C4'-P energy: -52.721 bonds (distance) P-C4' energy: -41.737 flat angles C4'-P-C4' energy: -44.033 flat angles P-C4'-P energy: -28.216 tors. eta vs tors. theta energy: -24.656 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: 9, replica: 5 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -700.856696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.856696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.456696 (E_RNA) where: Base-Base interactions energy: -401.655 where: short stacking energy: -149.017 Base-Backbone interact. energy: -0.843 local terms energy: -175.958645 where: bonds (distance) C4'-P energy: -29.326 bonds (distance) P-C4' energy: -57.195 flat angles C4'-P-C4' energy: -39.886 flat angles P-C4'-P energy: -28.233 tors. eta vs tors. theta energy: -21.319 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: 10, replica: 1 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -687.661317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.661317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.061317 (E_RNA) where: Base-Base interactions energy: -387.627 where: short stacking energy: -160.131 Base-Backbone interact. energy: 0.389 local terms energy: -179.823782 where: bonds (distance) C4'-P energy: -35.010 bonds (distance) P-C4' energy: -45.324 flat angles C4'-P-C4' energy: -34.463 flat angles P-C4'-P energy: -25.799 tors. eta vs tors. theta energy: -39.228 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: 1, replica: 10 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -1064.282148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.282148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.882148 (E_RNA) where: Base-Base interactions energy: -663.905 where: short stacking energy: -267.228 Base-Backbone interact. energy: -2.742 local terms energy: -275.235556 where: bonds (distance) C4'-P energy: -47.141 bonds (distance) P-C4' energy: -49.668 flat angles C4'-P-C4' energy: -58.448 flat angles P-C4'-P energy: -46.220 tors. eta vs tors. theta energy: -73.759 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: 2, replica: 8 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -1006.473791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.473791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.873791 (E_RNA) where: Base-Base interactions energy: -588.070 where: short stacking energy: -246.383 Base-Backbone interact. energy: -0.612 local terms energy: -297.192124 where: bonds (distance) C4'-P energy: -53.813 bonds (distance) P-C4' energy: -62.569 flat angles C4'-P-C4' energy: -61.066 flat angles P-C4'-P energy: -40.473 tors. eta vs tors. theta energy: -79.271 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: 3, replica: 9 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -983.172388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.172388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.772388 (E_RNA) where: Base-Base interactions energy: -594.113 where: short stacking energy: -249.409 Base-Backbone interact. energy: -0.773 local terms energy: -265.886172 where: bonds (distance) C4'-P energy: -44.875 bonds (distance) P-C4' energy: -49.226 flat angles C4'-P-C4' energy: -58.978 flat angles P-C4'-P energy: -35.830 tors. eta vs tors. theta energy: -76.977 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: 4, replica: 4 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -978.731248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.731248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.331248 (E_RNA) where: Base-Base interactions energy: -604.379 where: short stacking energy: -232.425 Base-Backbone interact. energy: 0.055 local terms energy: -252.007805 where: bonds (distance) C4'-P energy: -48.114 bonds (distance) P-C4' energy: -37.302 flat angles C4'-P-C4' energy: -59.191 flat angles P-C4'-P energy: -36.650 tors. eta vs tors. theta energy: -70.752 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: 5, replica: 7 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -943.691266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.691266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.291266 (E_RNA) where: Base-Base interactions energy: -576.127 where: short stacking energy: -240.666 Base-Backbone interact. energy: -3.334 local terms energy: -241.829927 where: bonds (distance) C4'-P energy: -42.644 bonds (distance) P-C4' energy: -35.107 flat angles C4'-P-C4' energy: -54.879 flat angles P-C4'-P energy: -37.199 tors. eta vs tors. theta energy: -72.001 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: 6, replica: 2 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -881.984205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.984205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.384205 (E_RNA) where: Base-Base interactions energy: -521.357 where: short stacking energy: -213.751 Base-Backbone interact. energy: -2.029 local terms energy: -237.998085 where: bonds (distance) C4'-P energy: -43.384 bonds (distance) P-C4' energy: -50.769 flat angles C4'-P-C4' energy: -47.147 flat angles P-C4'-P energy: -39.904 tors. eta vs tors. theta energy: -56.794 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: 7, replica: 3 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -858.635583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.635583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.035583 (E_RNA) where: Base-Base interactions energy: -492.493 where: short stacking energy: -212.811 Base-Backbone interact. energy: 1.233 local terms energy: -246.775530 where: bonds (distance) C4'-P energy: -46.358 bonds (distance) P-C4' energy: -46.431 flat angles C4'-P-C4' energy: -58.378 flat angles P-C4'-P energy: -39.078 tors. eta vs tors. theta energy: -56.529 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: 6 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -707.584333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.584333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.784333 (E_RNA) where: Base-Base interactions energy: -392.263 where: short stacking energy: -158.889 Base-Backbone interact. energy: -2.902 local terms energy: -193.619229 where: bonds (distance) C4'-P energy: -32.704 bonds (distance) P-C4' energy: -52.248 flat angles C4'-P-C4' energy: -53.598 flat angles P-C4'-P energy: -28.610 tors. eta vs tors. theta energy: -26.459 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: 9, replica: 5 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -726.959827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.959827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.759827 (E_RNA) where: Base-Base interactions energy: -399.909 where: short stacking energy: -176.839 Base-Backbone interact. energy: 1.394 local terms energy: -213.245259 where: bonds (distance) C4'-P energy: -44.711 bonds (distance) P-C4' energy: -53.139 flat angles C4'-P-C4' energy: -55.709 flat angles P-C4'-P energy: -25.920 tors. eta vs tors. theta energy: -33.766 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: 10, replica: 1 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -704.501181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.501181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.901181 (E_RNA) where: Base-Base interactions energy: -378.863 where: short stacking energy: -147.072 Base-Backbone interact. energy: -0.514 local terms energy: -204.524386 where: bonds (distance) C4'-P energy: -48.634 bonds (distance) P-C4' energy: -42.563 flat angles C4'-P-C4' energy: -51.358 flat angles P-C4'-P energy: -36.632 tors. eta vs tors. theta energy: -25.337 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: 1, replica: 10 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -1053.039645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.039645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.439645 (E_RNA) where: Base-Base interactions energy: -652.508 where: short stacking energy: -261.324 Base-Backbone interact. energy: -2.655 local terms energy: -277.276555 where: bonds (distance) C4'-P energy: -57.884 bonds (distance) P-C4' energy: -47.985 flat angles C4'-P-C4' energy: -56.679 flat angles P-C4'-P energy: -38.866 tors. eta vs tors. theta energy: -75.862 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: 2, replica: 8 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -1015.313879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.313879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.713879 (E_RNA) where: Base-Base interactions energy: -629.803 where: short stacking energy: -241.194 Base-Backbone interact. energy: -0.918 local terms energy: -263.992434 where: bonds (distance) C4'-P energy: -41.272 bonds (distance) P-C4' energy: -55.061 flat angles C4'-P-C4' energy: -58.341 flat angles P-C4'-P energy: -35.485 tors. eta vs tors. theta energy: -73.833 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: 3, replica: 9 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -975.848403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.848403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.048403 (E_RNA) where: Base-Base interactions energy: -598.422 where: short stacking energy: -239.749 Base-Backbone interact. energy: 0.276 local terms energy: -258.902071 where: bonds (distance) C4'-P energy: -50.575 bonds (distance) P-C4' energy: -46.591 flat angles C4'-P-C4' energy: -57.500 flat angles P-C4'-P energy: -40.645 tors. eta vs tors. theta energy: -63.591 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: 4, replica: 4 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -971.619537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.619537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.019537 (E_RNA) where: Base-Base interactions energy: -589.080 where: short stacking energy: -246.457 Base-Backbone interact. energy: -0.679 local terms energy: -261.259682 where: bonds (distance) C4'-P energy: -36.161 bonds (distance) P-C4' energy: -53.313 flat angles C4'-P-C4' energy: -66.512 flat angles P-C4'-P energy: -35.533 tors. eta vs tors. theta energy: -69.741 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: 5, replica: 7 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -944.129260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.129260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.529260 (E_RNA) where: Base-Base interactions energy: -564.777 where: short stacking energy: -243.267 Base-Backbone interact. energy: -1.449 local terms energy: -257.303042 where: bonds (distance) C4'-P energy: -37.620 bonds (distance) P-C4' energy: -52.038 flat angles C4'-P-C4' energy: -58.122 flat angles P-C4'-P energy: -34.998 tors. eta vs tors. theta energy: -74.526 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: 6, replica: 2 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -871.039580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.039580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.639580 (E_RNA) where: Base-Base interactions energy: -524.485 where: short stacking energy: -218.637 Base-Backbone interact. energy: -1.364 local terms energy: -222.790884 where: bonds (distance) C4'-P energy: -30.946 bonds (distance) P-C4' energy: -44.157 flat angles C4'-P-C4' energy: -53.664 flat angles P-C4'-P energy: -36.274 tors. eta vs tors. theta energy: -57.749 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: 7, replica: 3 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -860.143752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.143752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.743752 (E_RNA) where: Base-Base interactions energy: -501.362 where: short stacking energy: -210.851 Base-Backbone interact. energy: -1.033 local terms energy: -235.348688 where: bonds (distance) C4'-P energy: -44.285 bonds (distance) P-C4' energy: -29.682 flat angles C4'-P-C4' energy: -59.511 flat angles P-C4'-P energy: -43.412 tors. eta vs tors. theta energy: -58.459 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: 8, replica: 6 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -708.437540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.437540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.837540 (E_RNA) where: Base-Base interactions energy: -393.908 where: short stacking energy: -156.295 Base-Backbone interact. energy: -1.504 local terms energy: -201.425356 where: bonds (distance) C4'-P energy: -47.022 bonds (distance) P-C4' energy: -60.735 flat angles C4'-P-C4' energy: -37.966 flat angles P-C4'-P energy: -31.589 tors. eta vs tors. theta energy: -24.113 Dist. restrs. and SS energy: -111.600 (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: 360 Temperature: 1.300000 Total energy: -723.660645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.660645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.260645 (E_RNA) where: Base-Base interactions energy: -410.035 where: short stacking energy: -168.933 Base-Backbone interact. energy: 0.731 local terms energy: -191.956907 where: bonds (distance) C4'-P energy: -42.212 bonds (distance) P-C4' energy: -36.786 flat angles C4'-P-C4' energy: -52.583 flat angles P-C4'-P energy: -25.864 tors. eta vs tors. theta energy: -34.512 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: 10, replica: 1 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -686.963328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.963328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.363328 (E_RNA) where: Base-Base interactions energy: -379.732 where: short stacking energy: -145.713 Base-Backbone interact. energy: -1.494 local terms energy: -185.137468 where: bonds (distance) C4'-P energy: -36.832 bonds (distance) P-C4' energy: -47.745 flat angles C4'-P-C4' energy: -39.223 flat angles P-C4'-P energy: -35.709 tors. eta vs tors. theta energy: -25.629 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: 1, replica: 10 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -1066.070825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.070825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.670825 (E_RNA) where: Base-Base interactions energy: -662.891 where: short stacking energy: -247.700 Base-Backbone interact. energy: -1.695 local terms energy: -279.084074 where: bonds (distance) C4'-P energy: -52.957 bonds (distance) P-C4' energy: -60.138 flat angles C4'-P-C4' energy: -56.145 flat angles P-C4'-P energy: -41.709 tors. eta vs tors. theta energy: -68.135 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: 2, replica: 8 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -1033.071153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.071153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.671153 (E_RNA) where: Base-Base interactions energy: -620.028 where: short stacking energy: -251.569 Base-Backbone interact. energy: -2.497 local terms energy: -288.146680 where: bonds (distance) C4'-P energy: -45.868 bonds (distance) P-C4' energy: -54.616 flat angles C4'-P-C4' energy: -60.279 flat angles P-C4'-P energy: -49.308 tors. eta vs tors. theta energy: -78.076 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: 3, replica: 9 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -973.527107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.527107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.727107 (E_RNA) where: Base-Base interactions energy: -583.690 where: short stacking energy: -256.055 Base-Backbone interact. energy: 0.035 local terms energy: -271.071606 where: bonds (distance) C4'-P energy: -50.278 bonds (distance) P-C4' energy: -49.331 flat angles C4'-P-C4' energy: -58.958 flat angles P-C4'-P energy: -45.950 tors. eta vs tors. theta energy: -66.554 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: 4, replica: 7 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -983.698118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.698118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.098118 (E_RNA) where: Base-Base interactions energy: -581.595 where: short stacking energy: -260.952 Base-Backbone interact. energy: -1.623 local terms energy: -279.879570 where: bonds (distance) C4'-P energy: -57.789 bonds (distance) P-C4' energy: -47.752 flat angles C4'-P-C4' energy: -56.208 flat angles P-C4'-P energy: -43.238 tors. eta vs tors. theta energy: -74.892 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: 5, replica: 4 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -929.424404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.424404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.624404 (E_RNA) where: Base-Base interactions energy: -549.944 where: short stacking energy: -226.977 Base-Backbone interact. energy: -0.522 local terms energy: -260.157930 where: bonds (distance) C4'-P energy: -43.780 bonds (distance) P-C4' energy: -50.915 flat angles C4'-P-C4' energy: -56.519 flat angles P-C4'-P energy: -44.850 tors. eta vs tors. theta energy: -64.093 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: 6, replica: 3 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -889.300717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.300717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.500717 (E_RNA) where: Base-Base interactions energy: -531.790 where: short stacking energy: -235.144 Base-Backbone interact. energy: -0.904 local terms energy: -237.806449 where: bonds (distance) C4'-P energy: -41.628 bonds (distance) P-C4' energy: -51.921 flat angles C4'-P-C4' energy: -49.259 flat angles P-C4'-P energy: -31.953 tors. eta vs tors. theta energy: -63.045 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: 2 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -856.280077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.280077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.680077 (E_RNA) where: Base-Base interactions energy: -494.279 where: short stacking energy: -199.769 Base-Backbone interact. energy: -0.802 local terms energy: -240.599023 where: bonds (distance) C4'-P energy: -50.838 bonds (distance) P-C4' energy: -45.546 flat angles C4'-P-C4' energy: -51.336 flat angles P-C4'-P energy: -34.573 tors. eta vs tors. theta energy: -58.305 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: 5 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -718.053782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.053782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.653782 (E_RNA) where: Base-Base interactions energy: -373.650 where: short stacking energy: -168.141 Base-Backbone interact. energy: -0.683 local terms energy: -221.320846 where: bonds (distance) C4'-P energy: -45.835 bonds (distance) P-C4' energy: -52.877 flat angles C4'-P-C4' energy: -50.145 flat angles P-C4'-P energy: -35.953 tors. eta vs tors. theta energy: -36.511 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: 9, replica: 6 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -690.557747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.557747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.957747 (E_RNA) where: Base-Base interactions energy: -393.380 where: short stacking energy: -168.144 Base-Backbone interact. energy: -1.023 local terms energy: -184.555225 where: bonds (distance) C4'-P energy: -34.693 bonds (distance) P-C4' energy: -50.655 flat angles C4'-P-C4' energy: -53.790 flat angles P-C4'-P energy: -14.680 tors. eta vs tors. theta energy: -30.737 Dist. restrs. and SS energy: -111.600 (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: 361 Temperature: 1.350000 Total energy: -688.176320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.176320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.576320 (E_RNA) where: Base-Base interactions energy: -368.199 where: short stacking energy: -154.186 Base-Backbone interact. energy: -1.359 local terms energy: -198.017976 where: bonds (distance) C4'-P energy: -41.382 bonds (distance) P-C4' energy: -43.814 flat angles C4'-P-C4' energy: -48.971 flat angles P-C4'-P energy: -31.944 tors. eta vs tors. theta energy: -31.907 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: 1, replica: 10 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -1061.074462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.074462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.274462 (E_RNA) where: Base-Base interactions energy: -661.754 where: short stacking energy: -253.972 Base-Backbone interact. energy: -1.355 local terms energy: -279.165790 where: bonds (distance) C4'-P energy: -56.325 bonds (distance) P-C4' energy: -62.770 flat angles C4'-P-C4' energy: -56.269 flat angles P-C4'-P energy: -44.217 tors. eta vs tors. theta energy: -59.585 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: 2, replica: 8 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -1025.227040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.227040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.627040 (E_RNA) where: Base-Base interactions energy: -617.890 where: short stacking energy: -246.320 Base-Backbone interact. energy: -2.154 local terms energy: -284.582618 where: bonds (distance) C4'-P energy: -58.651 bonds (distance) P-C4' energy: -53.778 flat angles C4'-P-C4' energy: -56.167 flat angles P-C4'-P energy: -40.449 tors. eta vs tors. theta energy: -75.537 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: 3, replica: 7 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -1020.742532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.742532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.142532 (E_RNA) where: Base-Base interactions energy: -614.819 where: short stacking energy: -249.901 Base-Backbone interact. energy: -2.536 local terms energy: -282.788252 where: bonds (distance) C4'-P energy: -46.863 bonds (distance) P-C4' energy: -55.655 flat angles C4'-P-C4' energy: -60.747 flat angles P-C4'-P energy: -44.621 tors. eta vs tors. theta energy: -74.903 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: 4, replica: 9 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -956.256210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.256210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.856210 (E_RNA) where: Base-Base interactions energy: -574.846 where: short stacking energy: -241.440 Base-Backbone interact. energy: -1.036 local terms energy: -257.973819 where: bonds (distance) C4'-P energy: -48.792 bonds (distance) P-C4' energy: -48.700 flat angles C4'-P-C4' energy: -55.832 flat angles P-C4'-P energy: -39.237 tors. eta vs tors. theta energy: -65.412 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: 5, replica: 4 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -953.074107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.074107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.474107 (E_RNA) where: Base-Base interactions energy: -567.716 where: short stacking energy: -242.806 Base-Backbone interact. energy: -0.484 local terms energy: -264.274035 where: bonds (distance) C4'-P energy: -46.435 bonds (distance) P-C4' energy: -56.425 flat angles C4'-P-C4' energy: -60.527 flat angles P-C4'-P energy: -31.059 tors. eta vs tors. theta energy: -69.829 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: 6, replica: 3 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -889.411812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.411812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.811812 (E_RNA) where: Base-Base interactions energy: -523.520 where: short stacking energy: -231.328 Base-Backbone interact. energy: -0.678 local terms energy: -244.613523 where: bonds (distance) C4'-P energy: -42.302 bonds (distance) P-C4' energy: -51.567 flat angles C4'-P-C4' energy: -48.701 flat angles P-C4'-P energy: -33.990 tors. eta vs tors. theta energy: -68.052 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: 7, replica: 2 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -877.643895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.643895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.043895 (E_RNA) where: Base-Base interactions energy: -515.415 where: short stacking energy: -210.022 Base-Backbone interact. energy: -0.673 local terms energy: -240.955566 where: bonds (distance) C4'-P energy: -56.438 bonds (distance) P-C4' energy: -50.970 flat angles C4'-P-C4' energy: -43.536 flat angles P-C4'-P energy: -37.262 tors. eta vs tors. theta energy: -52.749 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: 5 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -723.950031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.950031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.550031 (E_RNA) where: Base-Base interactions energy: -400.769 where: short stacking energy: -152.762 Base-Backbone interact. energy: -0.178 local terms energy: -200.603024 where: bonds (distance) C4'-P energy: -47.967 bonds (distance) P-C4' energy: -46.650 flat angles C4'-P-C4' energy: -42.870 flat angles P-C4'-P energy: -24.579 tors. eta vs tors. theta energy: -38.536 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: 9, replica: 1 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -660.142746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.142746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.542746 (E_RNA) where: Base-Base interactions energy: -349.676 where: short stacking energy: -145.432 Base-Backbone interact. energy: 4.023 local terms energy: -193.889946 where: bonds (distance) C4'-P energy: -50.567 bonds (distance) P-C4' energy: -46.418 flat angles C4'-P-C4' energy: -40.965 flat angles P-C4'-P energy: -28.645 tors. eta vs tors. theta energy: -27.296 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: 10, replica: 6 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -655.543336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.543336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.943336 (E_RNA) where: Base-Base interactions energy: -356.714 where: short stacking energy: -143.310 Base-Backbone interact. energy: 1.190 local terms energy: -188.419639 where: bonds (distance) C4'-P energy: -37.886 bonds (distance) P-C4' energy: -46.874 flat angles C4'-P-C4' energy: -49.178 flat angles P-C4'-P energy: -28.698 tors. eta vs tors. theta energy: -25.783 Dist. restrs. and SS energy: -111.600 (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: 10 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -1066.875439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.875439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.875439 (E_RNA) where: Base-Base interactions energy: -666.545 where: short stacking energy: -258.670 Base-Backbone interact. energy: 0.293 local terms energy: -283.623369 where: bonds (distance) C4'-P energy: -50.759 bonds (distance) P-C4' energy: -54.640 flat angles C4'-P-C4' energy: -67.885 flat angles P-C4'-P energy: -42.158 tors. eta vs tors. theta energy: -68.181 Dist. restrs. and SS energy: -117.000 (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: 8 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -1013.227851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.227851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.827851 (E_RNA) where: Base-Base interactions energy: -606.558 where: short stacking energy: -267.334 Base-Backbone interact. energy: -1.654 local terms energy: -282.615954 where: bonds (distance) C4'-P energy: -54.745 bonds (distance) P-C4' energy: -55.439 flat angles C4'-P-C4' energy: -63.070 flat angles P-C4'-P energy: -31.212 tors. eta vs tors. theta energy: -78.149 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: 3, replica: 7 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -1015.458560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.458560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.658560 (E_RNA) where: Base-Base interactions energy: -613.154 where: short stacking energy: -251.763 Base-Backbone interact. energy: -0.220 local terms energy: -283.284618 where: bonds (distance) C4'-P energy: -57.674 bonds (distance) P-C4' energy: -52.235 flat angles C4'-P-C4' energy: -56.425 flat angles P-C4'-P energy: -40.364 tors. eta vs tors. theta energy: -76.586 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: 4, replica: 9 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -933.623278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.623278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.023278 (E_RNA) where: Base-Base interactions energy: -566.135 where: short stacking energy: -243.457 Base-Backbone interact. energy: -1.636 local terms energy: -245.251576 where: bonds (distance) C4'-P energy: -51.547 bonds (distance) P-C4' energy: -43.538 flat angles C4'-P-C4' energy: -50.176 flat angles P-C4'-P energy: -36.602 tors. eta vs tors. theta energy: -63.389 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: 5, replica: 4 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -955.593959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.593959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.193959 (E_RNA) where: Base-Base interactions energy: -575.437 where: short stacking energy: -259.715 Base-Backbone interact. energy: 0.545 local terms energy: -258.301281 where: bonds (distance) C4'-P energy: -43.412 bonds (distance) P-C4' energy: -47.125 flat angles C4'-P-C4' energy: -56.878 flat angles P-C4'-P energy: -36.775 tors. eta vs tors. theta energy: -74.112 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: 6, replica: 2 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -890.507059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.507059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.107059 (E_RNA) where: Base-Base interactions energy: -516.309 where: short stacking energy: -236.228 Base-Backbone interact. energy: -1.076 local terms energy: -250.721967 where: bonds (distance) C4'-P energy: -46.652 bonds (distance) P-C4' energy: -45.376 flat angles C4'-P-C4' energy: -56.602 flat angles P-C4'-P energy: -37.188 tors. eta vs tors. theta energy: -64.903 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: 7, replica: 3 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -856.940611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.940611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.340611 (E_RNA) where: Base-Base interactions energy: -510.064 where: short stacking energy: -209.159 Base-Backbone interact. energy: -0.424 local terms energy: -225.852427 where: bonds (distance) C4'-P energy: -47.850 bonds (distance) P-C4' energy: -40.379 flat angles C4'-P-C4' energy: -47.638 flat angles P-C4'-P energy: -38.143 tors. eta vs tors. theta energy: -51.843 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: 1 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -694.941490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.941490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.341490 (E_RNA) where: Base-Base interactions energy: -394.628 where: short stacking energy: -151.827 Base-Backbone interact. energy: 0.760 local terms energy: -180.473163 where: bonds (distance) C4'-P energy: -44.572 bonds (distance) P-C4' energy: -49.281 flat angles C4'-P-C4' energy: -43.550 flat angles P-C4'-P energy: -19.615 tors. eta vs tors. theta energy: -23.454 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: 9, replica: 5 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -710.288974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.288974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.488974 (E_RNA) where: Base-Base interactions energy: -376.238 where: short stacking energy: -152.747 Base-Backbone interact. energy: -1.312 local terms energy: -213.938962 where: bonds (distance) C4'-P energy: -52.301 bonds (distance) P-C4' energy: -46.929 flat angles C4'-P-C4' energy: -57.545 flat angles P-C4'-P energy: -32.684 tors. eta vs tors. theta energy: -24.480 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: 10, replica: 6 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -663.183319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.183319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.583319 (E_RNA) where: Base-Base interactions energy: -367.775 where: short stacking energy: -144.542 Base-Backbone interact. energy: -1.661 local terms energy: -182.147206 where: bonds (distance) C4'-P energy: -37.596 bonds (distance) P-C4' energy: -55.349 flat angles C4'-P-C4' energy: -37.559 flat angles P-C4'-P energy: -35.074 tors. eta vs tors. theta energy: -16.570 Dist. restrs. and SS energy: -111.600 (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: 10 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -1073.600101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.600101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.200101 (E_RNA) where: Base-Base interactions energy: -676.340 where: short stacking energy: -257.881 Base-Backbone interact. energy: -0.366 local terms energy: -274.493544 where: bonds (distance) C4'-P energy: -60.056 bonds (distance) P-C4' energy: -53.107 flat angles C4'-P-C4' energy: -58.602 flat angles P-C4'-P energy: -36.896 tors. eta vs tors. theta energy: -65.832 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: 2, replica: 8 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -1019.308793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.308793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.708793 (E_RNA) where: Base-Base interactions energy: -598.426 where: short stacking energy: -257.626 Base-Backbone interact. energy: -1.016 local terms energy: -299.266088 where: bonds (distance) C4'-P energy: -50.190 bonds (distance) P-C4' energy: -57.209 flat angles C4'-P-C4' energy: -62.684 flat angles P-C4'-P energy: -46.276 tors. eta vs tors. theta energy: -82.908 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: 3, replica: 7 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -997.084242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.084242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.284242 (E_RNA) where: Base-Base interactions energy: -594.743 where: short stacking energy: -233.334 Base-Backbone interact. energy: -3.914 local terms energy: -279.626773 where: bonds (distance) C4'-P energy: -46.819 bonds (distance) P-C4' energy: -60.651 flat angles C4'-P-C4' energy: -61.164 flat angles P-C4'-P energy: -36.822 tors. eta vs tors. theta energy: -74.171 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: 4, replica: 9 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -963.829896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.829896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.229896 (E_RNA) where: Base-Base interactions energy: -581.500 where: short stacking energy: -242.048 Base-Backbone interact. energy: -1.374 local terms energy: -260.355370 where: bonds (distance) C4'-P energy: -51.362 bonds (distance) P-C4' energy: -49.712 flat angles C4'-P-C4' energy: -62.192 flat angles P-C4'-P energy: -34.075 tors. eta vs tors. theta energy: -63.015 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: 5, replica: 4 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -970.309412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.309412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.709412 (E_RNA) where: Base-Base interactions energy: -583.089 where: short stacking energy: -250.108 Base-Backbone interact. energy: -3.463 local terms energy: -263.156711 where: bonds (distance) C4'-P energy: -44.846 bonds (distance) P-C4' energy: -51.267 flat angles C4'-P-C4' energy: -55.063 flat angles P-C4'-P energy: -42.463 tors. eta vs tors. theta energy: -69.518 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: 6, replica: 2 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -866.871261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.871261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.471261 (E_RNA) where: Base-Base interactions energy: -510.062 where: short stacking energy: -220.246 Base-Backbone interact. energy: 0.149 local terms energy: -234.558220 where: bonds (distance) C4'-P energy: -48.955 bonds (distance) P-C4' energy: -45.183 flat angles C4'-P-C4' energy: -53.014 flat angles P-C4'-P energy: -36.063 tors. eta vs tors. theta energy: -51.343 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: 7, replica: 3 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -886.730270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.730270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.930270 (E_RNA) where: Base-Base interactions energy: -534.896 where: short stacking energy: -221.761 Base-Backbone interact. energy: -0.431 local terms energy: -232.603640 where: bonds (distance) C4'-P energy: -46.801 bonds (distance) P-C4' energy: -43.581 flat angles C4'-P-C4' energy: -52.612 flat angles P-C4'-P energy: -26.576 tors. eta vs tors. theta energy: -63.033 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: 1 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -694.018812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.018812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.218812 (E_RNA) where: Base-Base interactions energy: -378.471 where: short stacking energy: -159.989 Base-Backbone interact. energy: 2.202 local terms energy: -198.949592 where: bonds (distance) C4'-P energy: -49.296 bonds (distance) P-C4' energy: -43.274 flat angles C4'-P-C4' energy: -42.086 flat angles P-C4'-P energy: -32.305 tors. eta vs tors. theta energy: -31.989 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: 9, replica: 5 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -671.778160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.778160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.178160 (E_RNA) where: Base-Base interactions energy: -366.031 where: short stacking energy: -141.773 Base-Backbone interact. energy: 1.878 local terms energy: -187.024999 where: bonds (distance) C4'-P energy: -36.009 bonds (distance) P-C4' energy: -51.419 flat angles C4'-P-C4' energy: -41.086 flat angles P-C4'-P energy: -26.875 tors. eta vs tors. theta energy: -31.636 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: 10, replica: 6 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -644.195674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.195674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.795674 (E_RNA) where: Base-Base interactions energy: -334.644 where: short stacking energy: -127.132 Base-Backbone interact. energy: -1.248 local terms energy: -194.903500 where: bonds (distance) C4'-P energy: -47.305 bonds (distance) P-C4' energy: -46.921 flat angles C4'-P-C4' energy: -41.853 flat angles P-C4'-P energy: -34.247 tors. eta vs tors. theta energy: -24.578 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: 1, replica: 10 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -1072.469362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.469362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.869362 (E_RNA) where: Base-Base interactions energy: -663.850 where: short stacking energy: -266.654 Base-Backbone interact. energy: -1.779 local terms energy: -286.240224 where: bonds (distance) C4'-P energy: -58.408 bonds (distance) P-C4' energy: -60.244 flat angles C4'-P-C4' energy: -62.619 flat angles P-C4'-P energy: -35.276 tors. eta vs tors. theta energy: -69.692 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: 2, replica: 8 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -1020.264731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.264731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.664731 (E_RNA) where: Base-Base interactions energy: -628.392 where: short stacking energy: -260.639 Base-Backbone interact. energy: -2.617 local terms energy: -268.655222 where: bonds (distance) C4'-P energy: -50.700 bonds (distance) P-C4' energy: -50.233 flat angles C4'-P-C4' energy: -63.439 flat angles P-C4'-P energy: -23.162 tors. eta vs tors. theta energy: -81.122 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: 3, replica: 7 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -997.446275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.446275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.046275 (E_RNA) where: Base-Base interactions energy: -596.094 where: short stacking energy: -250.184 Base-Backbone interact. energy: 0.702 local terms energy: -279.654392 where: bonds (distance) C4'-P energy: -47.591 bonds (distance) P-C4' energy: -62.254 flat angles C4'-P-C4' energy: -61.306 flat angles P-C4'-P energy: -34.901 tors. eta vs tors. theta energy: -73.603 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: 4, replica: 4 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -978.281017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.281017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.881017 (E_RNA) where: Base-Base interactions energy: -589.886 where: short stacking energy: -242.704 Base-Backbone interact. energy: -0.398 local terms energy: -265.597418 where: bonds (distance) C4'-P energy: -51.581 bonds (distance) P-C4' energy: -59.090 flat angles C4'-P-C4' energy: -54.270 flat angles P-C4'-P energy: -32.669 tors. eta vs tors. theta energy: -67.987 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: 5, replica: 9 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -947.046267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.046267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.246267 (E_RNA) where: Base-Base interactions energy: -571.659 where: short stacking energy: -242.308 Base-Backbone interact. energy: -2.656 local terms energy: -253.930866 where: bonds (distance) C4'-P energy: -44.035 bonds (distance) P-C4' energy: -45.549 flat angles C4'-P-C4' energy: -53.968 flat angles P-C4'-P energy: -39.939 tors. eta vs tors. theta energy: -70.440 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: 6, replica: 3 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -886.668693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.668693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.868693 (E_RNA) where: Base-Base interactions energy: -513.488 where: short stacking energy: -224.544 Base-Backbone interact. energy: -0.466 local terms energy: -253.914745 where: bonds (distance) C4'-P energy: -46.767 bonds (distance) P-C4' energy: -48.887 flat angles C4'-P-C4' energy: -57.354 flat angles P-C4'-P energy: -41.960 tors. eta vs tors. theta energy: -58.946 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: 2 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -859.406881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.406881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.006881 (E_RNA) where: Base-Base interactions energy: -515.551 where: short stacking energy: -219.826 Base-Backbone interact. energy: -0.773 local terms energy: -220.682462 where: bonds (distance) C4'-P energy: -40.283 bonds (distance) P-C4' energy: -45.699 flat angles C4'-P-C4' energy: -43.075 flat angles P-C4'-P energy: -27.929 tors. eta vs tors. theta energy: -63.697 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: 8, replica: 5 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -693.620950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.620950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.220950 (E_RNA) where: Base-Base interactions energy: -391.179 where: short stacking energy: -155.645 Base-Backbone interact. energy: -0.622 local terms energy: -179.419967 where: bonds (distance) C4'-P energy: -45.943 bonds (distance) P-C4' energy: -48.218 flat angles C4'-P-C4' energy: -33.774 flat angles P-C4'-P energy: -29.982 tors. eta vs tors. theta energy: -21.503 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: 9, replica: 1 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -698.745366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.745366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.745366 (E_RNA) where: Base-Base interactions energy: -396.069 where: short stacking energy: -160.482 Base-Backbone interact. energy: 1.390 local terms energy: -187.066677 where: bonds (distance) C4'-P energy: -48.182 bonds (distance) P-C4' energy: -40.096 flat angles C4'-P-C4' energy: -50.612 flat angles P-C4'-P energy: -23.954 tors. eta vs tors. theta energy: -24.223 Dist. restrs. and SS energy: -117.000 (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: 365 Temperature: 1.350000 Total energy: -654.643463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.643463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.243463 (E_RNA) where: Base-Base interactions energy: -346.834 where: short stacking energy: -155.074 Base-Backbone interact. energy: -0.898 local terms energy: -193.511573 where: bonds (distance) C4'-P energy: -39.592 bonds (distance) P-C4' energy: -44.358 flat angles C4'-P-C4' energy: -45.469 flat angles P-C4'-P energy: -31.330 tors. eta vs tors. theta energy: -32.763 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: 1, replica: 10 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -1077.548379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.548379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.148379 (E_RNA) where: Base-Base interactions energy: -684.813 where: short stacking energy: -267.503 Base-Backbone interact. energy: -0.946 local terms energy: -269.389380 where: bonds (distance) C4'-P energy: -50.007 bonds (distance) P-C4' energy: -49.777 flat angles C4'-P-C4' energy: -60.007 flat angles P-C4'-P energy: -40.023 tors. eta vs tors. theta energy: -69.575 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: 2, replica: 8 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -1048.929446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.929446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.529446 (E_RNA) where: Base-Base interactions energy: -627.314 where: short stacking energy: -278.787 Base-Backbone interact. energy: -0.335 local terms energy: -298.879598 where: bonds (distance) C4'-P energy: -54.705 bonds (distance) P-C4' energy: -53.838 flat angles C4'-P-C4' energy: -65.248 flat angles P-C4'-P energy: -41.570 tors. eta vs tors. theta energy: -83.519 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: 3, replica: 7 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -962.828903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.828903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.228903 (E_RNA) where: Base-Base interactions energy: -577.850 where: short stacking energy: -238.178 Base-Backbone interact. energy: -2.251 local terms energy: -262.127956 where: bonds (distance) C4'-P energy: -43.605 bonds (distance) P-C4' energy: -47.925 flat angles C4'-P-C4' energy: -58.366 flat angles P-C4'-P energy: -39.388 tors. eta vs tors. theta energy: -72.844 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: 4, replica: 4 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -970.037782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.037782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.437782 (E_RNA) where: Base-Base interactions energy: -572.912 where: short stacking energy: -234.217 Base-Backbone interact. energy: -0.669 local terms energy: -275.856896 where: bonds (distance) C4'-P energy: -46.789 bonds (distance) P-C4' energy: -62.746 flat angles C4'-P-C4' energy: -58.002 flat angles P-C4'-P energy: -37.152 tors. eta vs tors. theta energy: -71.167 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: 5, replica: 3 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -895.934607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.934607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.134607 (E_RNA) where: Base-Base interactions energy: -525.403 where: short stacking energy: -218.717 Base-Backbone interact. energy: -0.799 local terms energy: -250.933348 where: bonds (distance) C4'-P energy: -49.193 bonds (distance) P-C4' energy: -43.532 flat angles C4'-P-C4' energy: -57.911 flat angles P-C4'-P energy: -35.394 tors. eta vs tors. theta energy: -64.904 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: 6, replica: 9 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -941.660322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.660322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.060322 (E_RNA) where: Base-Base interactions energy: -576.983 where: short stacking energy: -236.842 Base-Backbone interact. energy: -0.634 local terms energy: -243.442823 where: bonds (distance) C4'-P energy: -46.708 bonds (distance) P-C4' energy: -47.890 flat angles C4'-P-C4' energy: -48.510 flat angles P-C4'-P energy: -30.561 tors. eta vs tors. theta energy: -69.775 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: 7, replica: 2 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -867.108666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.108666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.508666 (E_RNA) where: Base-Base interactions energy: -516.172 where: short stacking energy: -198.513 Base-Backbone interact. energy: 0.885 local terms energy: -231.221063 where: bonds (distance) C4'-P energy: -44.857 bonds (distance) P-C4' energy: -45.702 flat angles C4'-P-C4' energy: -51.703 flat angles P-C4'-P energy: -28.598 tors. eta vs tors. theta energy: -60.360 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: 5 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -765.220920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.220920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.020920 (E_RNA) where: Base-Base interactions energy: -419.474 where: short stacking energy: -187.294 Base-Backbone interact. energy: 0.997 local terms energy: -231.543875 where: bonds (distance) C4'-P energy: -46.226 bonds (distance) P-C4' energy: -48.512 flat angles C4'-P-C4' energy: -41.942 flat angles P-C4'-P energy: -36.903 tors. eta vs tors. theta energy: -57.961 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: 6 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -703.237538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.237538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.437538 (E_RNA) where: Base-Base interactions energy: -391.917 where: short stacking energy: -175.112 Base-Backbone interact. energy: 1.883 local terms energy: -203.403558 where: bonds (distance) C4'-P energy: -48.988 bonds (distance) P-C4' energy: -49.693 flat angles C4'-P-C4' energy: -43.370 flat angles P-C4'-P energy: -26.888 tors. eta vs tors. theta energy: -34.464 Dist. restrs. and SS energy: -109.800 (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: 366 Temperature: 1.350000 Total energy: -670.271541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.271541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.671541 (E_RNA) where: Base-Base interactions energy: -359.015 where: short stacking energy: -147.915 Base-Backbone interact. energy: -1.114 local terms energy: -189.542034 where: bonds (distance) C4'-P energy: -40.251 bonds (distance) P-C4' energy: -51.103 flat angles C4'-P-C4' energy: -36.459 flat angles P-C4'-P energy: -30.058 tors. eta vs tors. theta energy: -31.672 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: 1, replica: 10 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -1076.844318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.844318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.044318 (E_RNA) where: Base-Base interactions energy: -679.407 where: short stacking energy: -257.373 Base-Backbone interact. energy: 2.536 local terms energy: -281.172619 where: bonds (distance) C4'-P energy: -51.273 bonds (distance) P-C4' energy: -57.204 flat angles C4'-P-C4' energy: -59.428 flat angles P-C4'-P energy: -47.375 tors. eta vs tors. theta energy: -65.892 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: 2, replica: 8 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -1028.686398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.686398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.286398 (E_RNA) where: Base-Base interactions energy: -616.235 where: short stacking energy: -248.941 Base-Backbone interact. energy: -2.087 local terms energy: -287.964679 where: bonds (distance) C4'-P energy: -50.633 bonds (distance) P-C4' energy: -54.516 flat angles C4'-P-C4' energy: -61.658 flat angles P-C4'-P energy: -42.477 tors. eta vs tors. theta energy: -78.681 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: 3, replica: 7 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -972.471840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.471840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.871840 (E_RNA) where: Base-Base interactions energy: -581.971 where: short stacking energy: -239.812 Base-Backbone interact. energy: -1.087 local terms energy: -268.813644 where: bonds (distance) C4'-P energy: -54.193 bonds (distance) P-C4' energy: -47.283 flat angles C4'-P-C4' energy: -54.666 flat angles P-C4'-P energy: -35.515 tors. eta vs tors. theta energy: -77.156 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: 4, replica: 4 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -943.752120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.752120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.152120 (E_RNA) where: Base-Base interactions energy: -564.420 where: short stacking energy: -231.651 Base-Backbone interact. energy: 1.014 local terms energy: -259.745929 where: bonds (distance) C4'-P energy: -44.702 bonds (distance) P-C4' energy: -57.048 flat angles C4'-P-C4' energy: -54.669 flat angles P-C4'-P energy: -33.314 tors. eta vs tors. theta energy: -70.013 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: 5, replica: 3 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -897.354527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.354527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.954527 (E_RNA) where: Base-Base interactions energy: -535.325 where: short stacking energy: -220.892 Base-Backbone interact. energy: 0.117 local terms energy: -239.747250 where: bonds (distance) C4'-P energy: -46.882 bonds (distance) P-C4' energy: -53.676 flat angles C4'-P-C4' energy: -44.907 flat angles P-C4'-P energy: -35.983 tors. eta vs tors. theta energy: -58.299 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: 6, replica: 9 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -887.683626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.683626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.883626 (E_RNA) where: Base-Base interactions energy: -540.385 where: short stacking energy: -200.793 Base-Backbone interact. energy: 0.843 local terms energy: -229.341450 where: bonds (distance) C4'-P energy: -48.328 bonds (distance) P-C4' energy: -49.615 flat angles C4'-P-C4' energy: -48.035 flat angles P-C4'-P energy: -26.251 tors. eta vs tors. theta energy: -57.113 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: 2 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -868.552928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.552928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.952928 (E_RNA) where: Base-Base interactions energy: -507.295 where: short stacking energy: -200.076 Base-Backbone interact. energy: -1.165 local terms energy: -239.492566 where: bonds (distance) C4'-P energy: -51.381 bonds (distance) P-C4' energy: -54.910 flat angles C4'-P-C4' energy: -51.807 flat angles P-C4'-P energy: -38.407 tors. eta vs tors. theta energy: -42.987 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: 5 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -747.793733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.793733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.993733 (E_RNA) where: Base-Base interactions energy: -423.867 where: short stacking energy: -168.489 Base-Backbone interact. energy: -1.154 local terms energy: -203.972440 where: bonds (distance) C4'-P energy: -48.323 bonds (distance) P-C4' energy: -52.516 flat angles C4'-P-C4' energy: -42.585 flat angles P-C4'-P energy: -27.392 tors. eta vs tors. theta energy: -33.156 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: 9, replica: 6 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -718.809498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.809498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.609498 (E_RNA) where: Base-Base interactions energy: -392.738 where: short stacking energy: -152.255 Base-Backbone interact. energy: 1.519 local terms energy: -212.391094 where: bonds (distance) C4'-P energy: -44.854 bonds (distance) P-C4' energy: -61.588 flat angles C4'-P-C4' energy: -47.628 flat angles P-C4'-P energy: -36.906 tors. eta vs tors. theta energy: -21.415 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: 10, replica: 1 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -668.326153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.326153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.126153 (E_RNA) where: Base-Base interactions energy: -361.432 where: short stacking energy: -145.171 Base-Backbone interact. energy: -1.887 local terms energy: -189.807529 where: bonds (distance) C4'-P energy: -45.552 bonds (distance) P-C4' energy: -39.279 flat angles C4'-P-C4' energy: -52.035 flat angles P-C4'-P energy: -22.417 tors. eta vs tors. theta energy: -30.524 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: 10 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -1064.392331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.392331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.992331 (E_RNA) where: Base-Base interactions energy: -670.347 where: short stacking energy: -263.338 Base-Backbone interact. energy: -0.786 local terms energy: -270.858427 where: bonds (distance) C4'-P energy: -47.093 bonds (distance) P-C4' energy: -45.552 flat angles C4'-P-C4' energy: -68.288 flat angles P-C4'-P energy: -44.758 tors. eta vs tors. theta energy: -65.167 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: 2, replica: 8 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -1022.456877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.456877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.056877 (E_RNA) where: Base-Base interactions energy: -622.969 where: short stacking energy: -256.417 Base-Backbone interact. energy: -1.773 local terms energy: -275.315140 where: bonds (distance) C4'-P energy: -51.230 bonds (distance) P-C4' energy: -59.280 flat angles C4'-P-C4' energy: -53.846 flat angles P-C4'-P energy: -29.727 tors. eta vs tors. theta energy: -81.232 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: 3, replica: 7 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -991.472934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.472934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.072934 (E_RNA) where: Base-Base interactions energy: -585.916 where: short stacking energy: -245.727 Base-Backbone interact. energy: -1.481 local terms energy: -281.676802 where: bonds (distance) C4'-P energy: -58.823 bonds (distance) P-C4' energy: -55.524 flat angles C4'-P-C4' energy: -59.412 flat angles P-C4'-P energy: -33.991 tors. eta vs tors. theta energy: -73.927 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: 4, replica: 4 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -962.893133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.893133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.893133 (E_RNA) where: Base-Base interactions energy: -577.678 where: short stacking energy: -225.836 Base-Backbone interact. energy: -1.931 local terms energy: -266.283851 where: bonds (distance) C4'-P energy: -49.180 bonds (distance) P-C4' energy: -48.801 flat angles C4'-P-C4' energy: -56.920 flat angles P-C4'-P energy: -43.798 tors. eta vs tors. theta energy: -67.585 Dist. restrs. and SS energy: -117.000 (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: 368 Temperature: 1.100000 Total energy: -921.179280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.179280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.379280 (E_RNA) where: Base-Base interactions energy: -567.804 where: short stacking energy: -244.593 Base-Backbone interact. energy: 1.579 local terms energy: -236.154513 where: bonds (distance) C4'-P energy: -49.511 bonds (distance) P-C4' energy: -47.876 flat angles C4'-P-C4' energy: -41.972 flat angles P-C4'-P energy: -32.960 tors. eta vs tors. theta energy: -63.836 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: 6, replica: 3 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -895.828466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.828466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.228466 (E_RNA) where: Base-Base interactions energy: -546.687 where: short stacking energy: -206.869 Base-Backbone interact. energy: 0.080 local terms energy: -228.621067 where: bonds (distance) C4'-P energy: -42.053 bonds (distance) P-C4' energy: -45.762 flat angles C4'-P-C4' energy: -54.201 flat angles P-C4'-P energy: -35.787 tors. eta vs tors. theta energy: -50.819 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: 7, replica: 2 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -858.411985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.411985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.811985 (E_RNA) where: Base-Base interactions energy: -500.578 where: short stacking energy: -200.204 Base-Backbone interact. energy: -0.843 local terms energy: -236.391296 where: bonds (distance) C4'-P energy: -56.496 bonds (distance) P-C4' energy: -43.104 flat angles C4'-P-C4' energy: -57.781 flat angles P-C4'-P energy: -22.158 tors. eta vs tors. theta energy: -56.852 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: 5 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -716.784736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.784736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.984736 (E_RNA) where: Base-Base interactions energy: -396.831 where: short stacking energy: -162.477 Base-Backbone interact. energy: 5.656 local terms energy: -206.809853 where: bonds (distance) C4'-P energy: -43.971 bonds (distance) P-C4' energy: -48.741 flat angles C4'-P-C4' energy: -51.312 flat angles P-C4'-P energy: -35.805 tors. eta vs tors. theta energy: -26.981 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: 9, replica: 6 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -686.981746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.981746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.381746 (E_RNA) where: Base-Base interactions energy: -375.180 where: short stacking energy: -150.027 Base-Backbone interact. energy: -1.706 local terms energy: -198.495137 where: bonds (distance) C4'-P energy: -53.238 bonds (distance) P-C4' energy: -36.944 flat angles C4'-P-C4' energy: -46.293 flat angles P-C4'-P energy: -32.093 tors. eta vs tors. theta energy: -29.927 Dist. restrs. and SS energy: -111.600 (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: 368 Temperature: 1.350000 Total energy: -686.713164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.713164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.913164 (E_RNA) where: Base-Base interactions energy: -375.947 where: short stacking energy: -149.520 Base-Backbone interact. energy: -0.823 local terms energy: -191.143357 where: bonds (distance) C4'-P energy: -46.108 bonds (distance) P-C4' energy: -45.215 flat angles C4'-P-C4' energy: -50.623 flat angles P-C4'-P energy: -26.405 tors. eta vs tors. theta energy: -22.793 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: 1, replica: 10 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -1061.049248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.049248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.649248 (E_RNA) where: Base-Base interactions energy: -668.917 where: short stacking energy: -242.636 Base-Backbone interact. energy: 1.161 local terms energy: -270.893429 where: bonds (distance) C4'-P energy: -52.255 bonds (distance) P-C4' energy: -53.392 flat angles C4'-P-C4' energy: -61.194 flat angles P-C4'-P energy: -38.446 tors. eta vs tors. theta energy: -65.606 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: 2, replica: 8 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -1021.539008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.539008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.739008 (E_RNA) where: Base-Base interactions energy: -618.742 where: short stacking energy: -264.403 Base-Backbone interact. energy: -1.155 local terms energy: -282.842734 where: bonds (distance) C4'-P energy: -49.144 bonds (distance) P-C4' energy: -54.640 flat angles C4'-P-C4' energy: -63.676 flat angles P-C4'-P energy: -36.721 tors. eta vs tors. theta energy: -78.662 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: 3, replica: 7 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -985.483373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.483373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.083373 (E_RNA) where: Base-Base interactions energy: -579.102 where: short stacking energy: -254.647 Base-Backbone interact. energy: -1.116 local terms energy: -282.865338 where: bonds (distance) C4'-P energy: -51.800 bonds (distance) P-C4' energy: -54.959 flat angles C4'-P-C4' energy: -62.991 flat angles P-C4'-P energy: -36.328 tors. eta vs tors. theta energy: -76.787 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: 4, replica: 4 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -962.410971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.410971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.010971 (E_RNA) where: Base-Base interactions energy: -584.945 where: short stacking energy: -239.587 Base-Backbone interact. energy: -0.331 local terms energy: -254.735145 where: bonds (distance) C4'-P energy: -50.900 bonds (distance) P-C4' energy: -49.424 flat angles C4'-P-C4' energy: -54.179 flat angles P-C4'-P energy: -29.553 tors. eta vs tors. theta energy: -70.678 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: 5, replica: 9 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -895.615897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.615897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.215897 (E_RNA) where: Base-Base interactions energy: -539.980 where: short stacking energy: -215.016 Base-Backbone interact. energy: 0.035 local terms energy: -233.271192 where: bonds (distance) C4'-P energy: -43.752 bonds (distance) P-C4' energy: -55.178 flat angles C4'-P-C4' energy: -52.753 flat angles P-C4'-P energy: -24.436 tors. eta vs tors. theta energy: -57.152 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: 6, replica: 2 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -919.351914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.351914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.551914 (E_RNA) where: Base-Base interactions energy: -548.248 where: short stacking energy: -207.126 Base-Backbone interact. energy: 2.976 local terms energy: -255.279332 where: bonds (distance) C4'-P energy: -58.227 bonds (distance) P-C4' energy: -53.500 flat angles C4'-P-C4' energy: -52.327 flat angles P-C4'-P energy: -32.084 tors. eta vs tors. theta energy: -59.142 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: 3 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -862.750772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.750772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.950772 (E_RNA) where: Base-Base interactions energy: -491.563 where: short stacking energy: -216.356 Base-Backbone interact. energy: -0.604 local terms energy: -251.783554 where: bonds (distance) C4'-P energy: -49.405 bonds (distance) P-C4' energy: -51.134 flat angles C4'-P-C4' energy: -50.812 flat angles P-C4'-P energy: -38.618 tors. eta vs tors. theta energy: -61.814 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: 5 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -742.755999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.755999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.755999 (E_RNA) where: Base-Base interactions energy: -413.558 where: short stacking energy: -138.484 Base-Backbone interact. energy: -1.725 local terms energy: -210.472952 where: bonds (distance) C4'-P energy: -39.729 bonds (distance) P-C4' energy: -52.157 flat angles C4'-P-C4' energy: -51.717 flat angles P-C4'-P energy: -24.891 tors. eta vs tors. theta energy: -41.979 Dist. restrs. and SS energy: -117.000 (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: 369 Temperature: 1.300000 Total energy: -684.578030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.578030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.578030 (E_RNA) where: Base-Base interactions energy: -384.829 where: short stacking energy: -164.833 Base-Backbone interact. energy: 0.571 local terms energy: -192.320170 where: bonds (distance) C4'-P energy: -40.466 bonds (distance) P-C4' energy: -34.251 flat angles C4'-P-C4' energy: -57.267 flat angles P-C4'-P energy: -21.327 tors. eta vs tors. theta energy: -39.009 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: 10, replica: 1 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -651.528474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.528474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.528474 (E_RNA) where: Base-Base interactions energy: -355.999 where: short stacking energy: -146.496 Base-Backbone interact. energy: 1.012 local terms energy: -179.540946 where: bonds (distance) C4'-P energy: -42.798 bonds (distance) P-C4' energy: -43.995 flat angles C4'-P-C4' energy: -32.755 flat angles P-C4'-P energy: -35.619 tors. eta vs tors. theta energy: -24.374 Dist. restrs. and SS energy: -117.000 (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: 370 Temperature: 0.900000 Total energy: -1075.797213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.797213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.397213 (E_RNA) where: Base-Base interactions energy: -692.115 where: short stacking energy: -261.653 Base-Backbone interact. energy: 0.476 local terms energy: -261.757795 where: bonds (distance) C4'-P energy: -53.057 bonds (distance) P-C4' energy: -56.295 flat angles C4'-P-C4' energy: -60.404 flat angles P-C4'-P energy: -26.454 tors. eta vs tors. theta energy: -65.549 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: 2, replica: 8 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -1022.040246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.040246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.640246 (E_RNA) where: Base-Base interactions energy: -608.164 where: short stacking energy: -254.003 Base-Backbone interact. energy: 6.722 local terms energy: -298.198041 where: bonds (distance) C4'-P energy: -60.450 bonds (distance) P-C4' energy: -57.524 flat angles C4'-P-C4' energy: -63.462 flat angles P-C4'-P energy: -39.866 tors. eta vs tors. theta energy: -76.897 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: 3, replica: 7 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -992.426779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.426779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.826779 (E_RNA) where: Base-Base interactions energy: -588.286 where: short stacking energy: -256.560 Base-Backbone interact. energy: 1.783 local terms energy: -285.324525 where: bonds (distance) C4'-P energy: -49.204 bonds (distance) P-C4' energy: -58.202 flat angles C4'-P-C4' energy: -60.883 flat angles P-C4'-P energy: -35.497 tors. eta vs tors. theta energy: -81.539 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: 4, replica: 4 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -954.743569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.743569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.343569 (E_RNA) where: Base-Base interactions energy: -575.023 where: short stacking energy: -213.756 Base-Backbone interact. energy: -1.429 local terms energy: -255.891940 where: bonds (distance) C4'-P energy: -44.677 bonds (distance) P-C4' energy: -54.575 flat angles C4'-P-C4' energy: -58.202 flat angles P-C4'-P energy: -30.674 tors. eta vs tors. theta energy: -67.765 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: 5, replica: 2 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -982.970247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.970247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.570247 (E_RNA) where: Base-Base interactions energy: -603.731 where: short stacking energy: -241.009 Base-Backbone interact. energy: -0.801 local terms energy: -256.037491 where: bonds (distance) C4'-P energy: -47.347 bonds (distance) P-C4' energy: -45.600 flat angles C4'-P-C4' energy: -57.136 flat angles P-C4'-P energy: -31.277 tors. eta vs tors. theta energy: -74.677 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: 6, replica: 9 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -867.290905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.290905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.890905 (E_RNA) where: Base-Base interactions energy: -523.421 where: short stacking energy: -200.411 Base-Backbone interact. energy: -1.125 local terms energy: -220.345571 where: bonds (distance) C4'-P energy: -42.976 bonds (distance) P-C4' energy: -52.438 flat angles C4'-P-C4' energy: -51.679 flat angles P-C4'-P energy: -25.570 tors. eta vs tors. theta energy: -47.682 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: 7, replica: 3 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -857.255193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.255193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.655193 (E_RNA) where: Base-Base interactions energy: -525.377 where: short stacking energy: -216.029 Base-Backbone interact. energy: -1.136 local terms energy: -219.142265 where: bonds (distance) C4'-P energy: -33.426 bonds (distance) P-C4' energy: -35.935 flat angles C4'-P-C4' energy: -58.343 flat angles P-C4'-P energy: -36.364 tors. eta vs tors. theta energy: -55.074 Dist. restrs. and SS energy: -111.600 (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: -745.116961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.116961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.516961 (E_RNA) where: Base-Base interactions energy: -408.473 where: short stacking energy: -170.959 Base-Backbone interact. energy: -0.358 local terms energy: -215.686232 where: bonds (distance) C4'-P energy: -47.706 bonds (distance) P-C4' energy: -47.308 flat angles C4'-P-C4' energy: -44.397 flat angles P-C4'-P energy: -38.044 tors. eta vs tors. theta energy: -38.231 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: 9, replica: 1 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -712.280857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.280857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.480857 (E_RNA) where: Base-Base interactions energy: -388.971 where: short stacking energy: -147.981 Base-Backbone interact. energy: -1.337 local terms energy: -203.172125 where: bonds (distance) C4'-P energy: -50.183 bonds (distance) P-C4' energy: -53.168 flat angles C4'-P-C4' energy: -37.753 flat angles P-C4'-P energy: -30.848 tors. eta vs tors. theta energy: -31.219 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: 10, replica: 6 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -632.921751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.921751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.521751 (E_RNA) where: Base-Base interactions energy: -358.657 where: short stacking energy: -169.985 Base-Backbone interact. energy: 1.100 local terms energy: -170.964053 where: bonds (distance) C4'-P energy: -34.028 bonds (distance) P-C4' energy: -40.913 flat angles C4'-P-C4' energy: -38.840 flat angles P-C4'-P energy: -22.912 tors. eta vs tors. theta energy: -34.270 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: 1, replica: 10 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -1077.908730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.908730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.308730 (E_RNA) where: Base-Base interactions energy: -681.443 where: short stacking energy: -255.857 Base-Backbone interact. energy: -0.691 local terms energy: -275.174657 where: bonds (distance) C4'-P energy: -59.381 bonds (distance) P-C4' energy: -57.063 flat angles C4'-P-C4' energy: -54.956 flat angles P-C4'-P energy: -36.695 tors. eta vs tors. theta energy: -67.079 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: 2, replica: 8 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -1009.147056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.147056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.747056 (E_RNA) where: Base-Base interactions energy: -607.730 where: short stacking energy: -237.753 Base-Backbone interact. energy: -0.894 local terms energy: -278.122854 where: bonds (distance) C4'-P energy: -52.023 bonds (distance) P-C4' energy: -54.628 flat angles C4'-P-C4' energy: -64.474 flat angles P-C4'-P energy: -38.478 tors. eta vs tors. theta energy: -68.519 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: 3, replica: 7 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -967.393841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.393841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.393841 (E_RNA) where: Base-Base interactions energy: -568.302 where: short stacking energy: -239.765 Base-Backbone interact. energy: 0.189 local terms energy: -282.280807 where: bonds (distance) C4'-P energy: -64.734 bonds (distance) P-C4' energy: -51.536 flat angles C4'-P-C4' energy: -53.857 flat angles P-C4'-P energy: -44.808 tors. eta vs tors. theta energy: -67.345 Dist. restrs. and SS energy: -117.000 (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: 371 Temperature: 1.050000 Total energy: -974.653118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.653118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.853118 (E_RNA) where: Base-Base interactions energy: -597.554 where: short stacking energy: -239.051 Base-Backbone interact. energy: -0.771 local terms energy: -257.527943 where: bonds (distance) C4'-P energy: -47.610 bonds (distance) P-C4' energy: -49.368 flat angles C4'-P-C4' energy: -58.086 flat angles P-C4'-P energy: -40.773 tors. eta vs tors. theta energy: -61.691 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: 5, replica: 2 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -929.449639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.449639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.049639 (E_RNA) where: Base-Base interactions energy: -542.578 where: short stacking energy: -227.248 Base-Backbone interact. energy: -1.235 local terms energy: -263.236596 where: bonds (distance) C4'-P energy: -63.282 bonds (distance) P-C4' energy: -47.989 flat angles C4'-P-C4' energy: -53.495 flat angles P-C4'-P energy: -33.521 tors. eta vs tors. theta energy: -64.950 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: 6, replica: 9 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -906.767056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.767056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.367056 (E_RNA) where: Base-Base interactions energy: -544.559 where: short stacking energy: -220.917 Base-Backbone interact. energy: 0.525 local terms energy: -240.333256 where: bonds (distance) C4'-P energy: -45.912 bonds (distance) P-C4' energy: -50.227 flat angles C4'-P-C4' energy: -51.606 flat angles P-C4'-P energy: -29.706 tors. eta vs tors. theta energy: -62.881 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: 7, replica: 3 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -873.000412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.000412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.400412 (E_RNA) where: Base-Base interactions energy: -522.389 where: short stacking energy: -213.855 Base-Backbone interact. energy: 2.433 local terms energy: -232.444401 where: bonds (distance) C4'-P energy: -40.774 bonds (distance) P-C4' energy: -37.658 flat angles C4'-P-C4' energy: -58.478 flat angles P-C4'-P energy: -34.317 tors. eta vs tors. theta energy: -61.217 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: 5 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -761.024874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.024874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.624874 (E_RNA) where: Base-Base interactions energy: -421.103 where: short stacking energy: -179.623 Base-Backbone interact. energy: -1.886 local terms energy: -215.636026 where: bonds (distance) C4'-P energy: -43.194 bonds (distance) P-C4' energy: -51.822 flat angles C4'-P-C4' energy: -44.582 flat angles P-C4'-P energy: -35.494 tors. eta vs tors. theta energy: -40.544 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: 9, replica: 1 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -718.848593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.848593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.248593 (E_RNA) where: Base-Base interactions energy: -414.518 where: short stacking energy: -167.598 Base-Backbone interact. energy: 2.983 local terms energy: -186.712755 where: bonds (distance) C4'-P energy: -37.369 bonds (distance) P-C4' energy: -44.431 flat angles C4'-P-C4' energy: -43.934 flat angles P-C4'-P energy: -30.251 tors. eta vs tors. theta energy: -30.728 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: 10, replica: 6 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -617.545472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.545472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.745472 (E_RNA) where: Base-Base interactions energy: -304.935 where: short stacking energy: -118.240 Base-Backbone interact. energy: -0.288 local terms energy: -202.522641 where: bonds (distance) C4'-P energy: -43.352 bonds (distance) P-C4' energy: -51.441 flat angles C4'-P-C4' energy: -54.800 flat angles P-C4'-P energy: -36.325 tors. eta vs tors. theta energy: -16.606 Dist. restrs. and SS energy: -109.800 (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: 372 Temperature: 0.900000 Total energy: -1072.197124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.197124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.597124 (E_RNA) where: Base-Base interactions energy: -676.352 where: short stacking energy: -264.622 Base-Backbone interact. energy: -1.857 local terms energy: -273.387599 where: bonds (distance) C4'-P energy: -50.766 bonds (distance) P-C4' energy: -60.567 flat angles C4'-P-C4' energy: -56.184 flat angles P-C4'-P energy: -40.948 tors. eta vs tors. theta energy: -64.924 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: 2, replica: 8 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -1030.876972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.876972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.476972 (E_RNA) where: Base-Base interactions energy: -637.626 where: short stacking energy: -258.925 Base-Backbone interact. energy: -0.155 local terms energy: -270.695743 where: bonds (distance) C4'-P energy: -47.332 bonds (distance) P-C4' energy: -54.643 flat angles C4'-P-C4' energy: -62.686 flat angles P-C4'-P energy: -32.911 tors. eta vs tors. theta energy: -73.125 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: 3, replica: 4 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -999.133412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.133412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.133412 (E_RNA) where: Base-Base interactions energy: -613.805 where: short stacking energy: -241.855 Base-Backbone interact. energy: -0.636 local terms energy: -267.692700 where: bonds (distance) C4'-P energy: -50.140 bonds (distance) P-C4' energy: -53.318 flat angles C4'-P-C4' energy: -53.449 flat angles P-C4'-P energy: -41.771 tors. eta vs tors. theta energy: -69.014 Dist. restrs. and SS energy: -117.000 (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: 7 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -947.593318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.593318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.793318 (E_RNA) where: Base-Base interactions energy: -573.792 where: short stacking energy: -226.172 Base-Backbone interact. energy: -1.129 local terms energy: -253.871903 where: bonds (distance) C4'-P energy: -50.048 bonds (distance) P-C4' energy: -46.240 flat angles C4'-P-C4' energy: -53.753 flat angles P-C4'-P energy: -33.919 tors. eta vs tors. theta energy: -69.912 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: 5, replica: 9 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -904.430214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.430214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.830214 (E_RNA) where: Base-Base interactions energy: -525.606 where: short stacking energy: -213.013 Base-Backbone interact. energy: 0.996 local terms energy: -259.220066 where: bonds (distance) C4'-P energy: -49.974 bonds (distance) P-C4' energy: -49.740 flat angles C4'-P-C4' energy: -58.403 flat angles P-C4'-P energy: -43.935 tors. eta vs tors. theta energy: -57.168 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: 6, replica: 2 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -945.885614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.885614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.285614 (E_RNA) where: Base-Base interactions energy: -562.363 where: short stacking energy: -234.834 Base-Backbone interact. energy: -2.795 local terms energy: -260.126880 where: bonds (distance) C4'-P energy: -55.765 bonds (distance) P-C4' energy: -45.656 flat angles C4'-P-C4' energy: -57.582 flat angles P-C4'-P energy: -30.773 tors. eta vs tors. theta energy: -70.351 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: 7, replica: 3 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -863.771641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.771641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.371641 (E_RNA) where: Base-Base interactions energy: -514.990 where: short stacking energy: -214.702 Base-Backbone interact. energy: 0.361 local terms energy: -226.742365 where: bonds (distance) C4'-P energy: -46.015 bonds (distance) P-C4' energy: -39.374 flat angles C4'-P-C4' energy: -57.370 flat angles P-C4'-P energy: -26.038 tors. eta vs tors. theta energy: -57.945 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: 8, replica: 5 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -718.373649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.373649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.773649 (E_RNA) where: Base-Base interactions energy: -422.739 where: short stacking energy: -161.711 Base-Backbone interact. energy: 1.107 local terms energy: -176.142453 where: bonds (distance) C4'-P energy: -35.930 bonds (distance) P-C4' energy: -41.919 flat angles C4'-P-C4' energy: -44.961 flat angles P-C4'-P energy: -31.295 tors. eta vs tors. theta energy: -22.037 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: 9, replica: 1 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -724.385869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.385869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.785869 (E_RNA) where: Base-Base interactions energy: -410.455 where: short stacking energy: -168.177 Base-Backbone interact. energy: 0.763 local terms energy: -194.094568 where: bonds (distance) C4'-P energy: -35.472 bonds (distance) P-C4' energy: -45.195 flat angles C4'-P-C4' energy: -37.862 flat angles P-C4'-P energy: -34.024 tors. eta vs tors. theta energy: -41.541 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: 10, replica: 6 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -622.846360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.846360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.846360 (E_RNA) where: Base-Base interactions energy: -328.714 where: short stacking energy: -129.787 Base-Backbone interact. energy: -1.852 local terms energy: -193.280615 where: bonds (distance) C4'-P energy: -40.262 bonds (distance) P-C4' energy: -46.144 flat angles C4'-P-C4' energy: -45.645 flat angles P-C4'-P energy: -36.205 tors. eta vs tors. theta energy: -25.025 Dist. restrs. and SS energy: -99.000 (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: 373 Temperature: 0.900000 Total energy: -1077.181296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.181296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.581296 (E_RNA) where: Base-Base interactions energy: -671.440 where: short stacking energy: -264.640 Base-Backbone interact. energy: -2.497 local terms energy: -282.644199 where: bonds (distance) C4'-P energy: -55.490 bonds (distance) P-C4' energy: -55.168 flat angles C4'-P-C4' energy: -61.909 flat angles P-C4'-P energy: -43.112 tors. eta vs tors. theta energy: -66.965 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: 2, replica: 4 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -1009.206519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.206519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.806519 (E_RNA) where: Base-Base interactions energy: -602.367 where: short stacking energy: -250.102 Base-Backbone interact. energy: -1.101 local terms energy: -283.339037 where: bonds (distance) C4'-P energy: -45.834 bonds (distance) P-C4' energy: -60.878 flat angles C4'-P-C4' energy: -59.657 flat angles P-C4'-P energy: -40.574 tors. eta vs tors. theta energy: -76.396 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: 3, replica: 8 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -1013.143644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.143644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.543644 (E_RNA) where: Base-Base interactions energy: -595.183 where: short stacking energy: -249.441 Base-Backbone interact. energy: -1.464 local terms energy: -295.895769 where: bonds (distance) C4'-P energy: -55.061 bonds (distance) P-C4' energy: -49.466 flat angles C4'-P-C4' energy: -63.043 flat angles P-C4'-P energy: -45.483 tors. eta vs tors. theta energy: -82.843 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: 4, replica: 7 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -981.723001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.723001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.923001 (E_RNA) where: Base-Base interactions energy: -610.747 where: short stacking energy: -236.244 Base-Backbone interact. energy: -0.838 local terms energy: -251.338288 where: bonds (distance) C4'-P energy: -51.013 bonds (distance) P-C4' energy: -51.467 flat angles C4'-P-C4' energy: -60.140 flat angles P-C4'-P energy: -19.810 tors. eta vs tors. theta energy: -68.908 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: 5, replica: 9 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -901.789000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.789000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.189000 (E_RNA) where: Base-Base interactions energy: -528.293 where: short stacking energy: -221.536 Base-Backbone interact. energy: 1.498 local terms energy: -254.393726 where: bonds (distance) C4'-P energy: -46.056 bonds (distance) P-C4' energy: -50.150 flat angles C4'-P-C4' energy: -54.292 flat angles P-C4'-P energy: -41.387 tors. eta vs tors. theta energy: -62.509 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: 6, replica: 2 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -934.464096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.464096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.864096 (E_RNA) where: Base-Base interactions energy: -567.705 where: short stacking energy: -218.181 Base-Backbone interact. energy: -1.253 local terms energy: -244.905780 where: bonds (distance) C4'-P energy: -46.241 bonds (distance) P-C4' energy: -49.863 flat angles C4'-P-C4' energy: -55.071 flat angles P-C4'-P energy: -32.202 tors. eta vs tors. theta energy: -61.528 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: 7, replica: 3 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -843.934243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.934243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.934243 (E_RNA) where: Base-Base interactions energy: -507.839 where: short stacking energy: -207.540 Base-Backbone interact. energy: -1.816 local terms energy: -217.279102 where: bonds (distance) C4'-P energy: -47.120 bonds (distance) P-C4' energy: -36.146 flat angles C4'-P-C4' energy: -44.239 flat angles P-C4'-P energy: -34.331 tors. eta vs tors. theta energy: -55.442 Dist. restrs. and SS energy: -117.000 (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: 373 Temperature: 1.250000 Total energy: -696.235850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.235850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.835850 (E_RNA) where: Base-Base interactions energy: -367.509 where: short stacking energy: -151.683 Base-Backbone interact. energy: -0.944 local terms energy: -205.382850 where: bonds (distance) C4'-P energy: -48.459 bonds (distance) P-C4' energy: -49.266 flat angles C4'-P-C4' energy: -43.654 flat angles P-C4'-P energy: -31.368 tors. eta vs tors. theta energy: -32.636 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: 9, replica: 5 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -743.900832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.900832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.300832 (E_RNA) where: Base-Base interactions energy: -438.085 where: short stacking energy: -167.439 Base-Backbone interact. energy: -0.798 local terms energy: -184.418018 where: bonds (distance) C4'-P energy: -40.367 bonds (distance) P-C4' energy: -50.249 flat angles C4'-P-C4' energy: -32.301 flat angles P-C4'-P energy: -21.042 tors. eta vs tors. theta energy: -40.459 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: 10, replica: 6 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -642.026543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.026543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.826543 (E_RNA) where: Base-Base interactions energy: -337.534 where: short stacking energy: -136.421 Base-Backbone interact. energy: -0.082 local terms energy: -189.210817 where: bonds (distance) C4'-P energy: -54.532 bonds (distance) P-C4' energy: -46.896 flat angles C4'-P-C4' energy: -42.321 flat angles P-C4'-P energy: -24.252 tors. eta vs tors. theta energy: -21.209 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: 10 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -1064.116652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.116652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.516652 (E_RNA) where: Base-Base interactions energy: -672.955 where: short stacking energy: -264.147 Base-Backbone interact. energy: -1.584 local terms energy: -268.978002 where: bonds (distance) C4'-P energy: -50.702 bonds (distance) P-C4' energy: -53.880 flat angles C4'-P-C4' energy: -58.918 flat angles P-C4'-P energy: -36.524 tors. eta vs tors. theta energy: -68.954 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: 2, replica: 4 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -1020.225901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.225901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.825901 (E_RNA) where: Base-Base interactions energy: -614.606 where: short stacking energy: -267.530 Base-Backbone interact. energy: -0.068 local terms energy: -283.151185 where: bonds (distance) C4'-P energy: -48.752 bonds (distance) P-C4' energy: -58.064 flat angles C4'-P-C4' energy: -55.438 flat angles P-C4'-P energy: -39.303 tors. eta vs tors. theta energy: -81.595 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: 3, replica: 8 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -993.478762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.478762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.878762 (E_RNA) where: Base-Base interactions energy: -582.924 where: short stacking energy: -236.825 Base-Backbone interact. energy: 1.271 local terms energy: -291.226161 where: bonds (distance) C4'-P energy: -54.778 bonds (distance) P-C4' energy: -59.537 flat angles C4'-P-C4' energy: -61.078 flat angles P-C4'-P energy: -38.425 tors. eta vs tors. theta energy: -77.409 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: 4, replica: 7 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -968.577530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.577530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.177530 (E_RNA) where: Base-Base interactions energy: -580.094 where: short stacking energy: -221.420 Base-Backbone interact. energy: -0.308 local terms energy: -265.774904 where: bonds (distance) C4'-P energy: -48.237 bonds (distance) P-C4' energy: -60.498 flat angles C4'-P-C4' energy: -61.379 flat angles P-C4'-P energy: -37.701 tors. eta vs tors. theta energy: -57.959 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: 5, replica: 2 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -963.650559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.650559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.050559 (E_RNA) where: Base-Base interactions energy: -574.343 where: short stacking energy: -230.378 Base-Backbone interact. energy: -0.972 local terms energy: -267.734890 where: bonds (distance) C4'-P energy: -46.776 bonds (distance) P-C4' energy: -52.367 flat angles C4'-P-C4' energy: -52.701 flat angles P-C4'-P energy: -42.914 tors. eta vs tors. theta energy: -72.976 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: 6, replica: 9 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -906.855427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.855427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.255427 (E_RNA) where: Base-Base interactions energy: -551.632 where: short stacking energy: -234.654 Base-Backbone interact. energy: -2.153 local terms energy: -232.471045 where: bonds (distance) C4'-P energy: -37.910 bonds (distance) P-C4' energy: -50.799 flat angles C4'-P-C4' energy: -44.156 flat angles P-C4'-P energy: -29.989 tors. eta vs tors. theta energy: -69.617 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: 7, replica: 3 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -800.032880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.032880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.632880 (E_RNA) where: Base-Base interactions energy: -462.629 where: short stacking energy: -195.903 Base-Backbone interact. energy: -0.837 local terms energy: -214.167263 where: bonds (distance) C4'-P energy: -44.484 bonds (distance) P-C4' energy: -44.562 flat angles C4'-P-C4' energy: -51.634 flat angles P-C4'-P energy: -30.293 tors. eta vs tors. theta energy: -43.194 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: 8, replica: 1 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -683.198996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.198996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.798996 (E_RNA) where: Base-Base interactions energy: -371.762 where: short stacking energy: -164.008 Base-Backbone interact. energy: -0.677 local terms energy: -197.359406 where: bonds (distance) C4'-P energy: -41.087 bonds (distance) P-C4' energy: -54.687 flat angles C4'-P-C4' energy: -45.062 flat angles P-C4'-P energy: -26.672 tors. eta vs tors. theta energy: -29.853 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: 9, replica: 5 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -726.876202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.876202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.076202 (E_RNA) where: Base-Base interactions energy: -406.986 where: short stacking energy: -157.965 Base-Backbone interact. energy: -0.165 local terms energy: -200.925794 where: bonds (distance) C4'-P energy: -40.562 bonds (distance) P-C4' energy: -55.061 flat angles C4'-P-C4' energy: -51.925 flat angles P-C4'-P energy: -22.292 tors. eta vs tors. theta energy: -31.086 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: 10, replica: 6 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -656.935038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.935038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.335038 (E_RNA) where: Base-Base interactions energy: -353.576 where: short stacking energy: -142.596 Base-Backbone interact. energy: -0.530 local terms energy: -182.228655 where: bonds (distance) C4'-P energy: -35.704 bonds (distance) P-C4' energy: -48.806 flat angles C4'-P-C4' energy: -47.540 flat angles P-C4'-P energy: -26.879 tors. eta vs tors. theta energy: -23.300 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: 1, replica: 10 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -1080.399370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.399370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.999370 (E_RNA) where: Base-Base interactions energy: -682.208 where: short stacking energy: -252.120 Base-Backbone interact. energy: 1.016 local terms energy: -276.806827 where: bonds (distance) C4'-P energy: -53.603 bonds (distance) P-C4' energy: -62.558 flat angles C4'-P-C4' energy: -59.113 flat angles P-C4'-P energy: -38.749 tors. eta vs tors. theta energy: -62.783 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: 2, replica: 4 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -1028.472578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.472578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.672578 (E_RNA) where: Base-Base interactions energy: -615.765 where: short stacking energy: -267.778 Base-Backbone interact. energy: -1.709 local terms energy: -292.198238 where: bonds (distance) C4'-P energy: -53.194 bonds (distance) P-C4' energy: -53.885 flat angles C4'-P-C4' energy: -62.185 flat angles P-C4'-P energy: -38.785 tors. eta vs tors. theta energy: -84.150 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: 3, replica: 8 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -989.718760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.718760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.318760 (E_RNA) where: Base-Base interactions energy: -602.169 where: short stacking energy: -243.391 Base-Backbone interact. energy: 0.303 local terms energy: -265.452341 where: bonds (distance) C4'-P energy: -50.749 bonds (distance) P-C4' energy: -52.695 flat angles C4'-P-C4' energy: -60.586 flat angles P-C4'-P energy: -29.159 tors. eta vs tors. theta energy: -72.263 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: 4, replica: 7 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -937.566609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.566609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.966609 (E_RNA) where: Base-Base interactions energy: -572.182 where: short stacking energy: -220.562 Base-Backbone interact. energy: -1.943 local terms energy: -242.841113 where: bonds (distance) C4'-P energy: -40.136 bonds (distance) P-C4' energy: -55.631 flat angles C4'-P-C4' energy: -49.223 flat angles P-C4'-P energy: -38.701 tors. eta vs tors. theta energy: -59.150 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: 5, replica: 2 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -948.343572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.343572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.943572 (E_RNA) where: Base-Base interactions energy: -568.965 where: short stacking energy: -220.898 Base-Backbone interact. energy: -2.510 local terms energy: -254.468551 where: bonds (distance) C4'-P energy: -50.234 bonds (distance) P-C4' energy: -39.149 flat angles C4'-P-C4' energy: -53.945 flat angles P-C4'-P energy: -44.010 tors. eta vs tors. theta energy: -67.131 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: 6, replica: 9 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -877.344824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.344824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.944824 (E_RNA) where: Base-Base interactions energy: -521.885 where: short stacking energy: -222.528 Base-Backbone interact. energy: -0.320 local terms energy: -232.739691 where: bonds (distance) C4'-P energy: -44.815 bonds (distance) P-C4' energy: -52.576 flat angles C4'-P-C4' energy: -51.401 flat angles P-C4'-P energy: -25.740 tors. eta vs tors. theta energy: -58.207 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: 7, replica: 3 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -833.094261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.094261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.694261 (E_RNA) where: Base-Base interactions energy: -493.546 where: short stacking energy: -206.361 Base-Backbone interact. energy: 4.186 local terms energy: -230.334271 where: bonds (distance) C4'-P energy: -48.604 bonds (distance) P-C4' energy: -49.939 flat angles C4'-P-C4' energy: -46.752 flat angles P-C4'-P energy: -32.043 tors. eta vs tors. theta energy: -52.997 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: 5 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -744.120531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.120531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.320531 (E_RNA) where: Base-Base interactions energy: -424.608 where: short stacking energy: -205.339 Base-Backbone interact. energy: -0.839 local terms energy: -199.873503 where: bonds (distance) C4'-P energy: -37.750 bonds (distance) P-C4' energy: -40.882 flat angles C4'-P-C4' energy: -50.558 flat angles P-C4'-P energy: -22.297 tors. eta vs tors. theta energy: -48.386 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: 9, replica: 1 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -692.656310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.656310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.856310 (E_RNA) where: Base-Base interactions energy: -373.889 where: short stacking energy: -154.947 Base-Backbone interact. energy: -1.680 local terms energy: -198.287529 where: bonds (distance) C4'-P energy: -51.072 bonds (distance) P-C4' energy: -53.944 flat angles C4'-P-C4' energy: -48.470 flat angles P-C4'-P energy: -25.115 tors. eta vs tors. theta energy: -19.685 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: 10, replica: 6 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -662.348667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.348667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.948667 (E_RNA) where: Base-Base interactions energy: -353.345 where: short stacking energy: -144.309 Base-Backbone interact. energy: -0.707 local terms energy: -185.895944 where: bonds (distance) C4'-P energy: -44.192 bonds (distance) P-C4' energy: -48.681 flat angles C4'-P-C4' energy: -51.455 flat angles P-C4'-P energy: -16.216 tors. eta vs tors. theta energy: -25.352 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: 10 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -1081.002830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.002830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.402830 (E_RNA) where: Base-Base interactions energy: -677.070 where: short stacking energy: -260.926 Base-Backbone interact. energy: -1.889 local terms energy: -281.444618 where: bonds (distance) C4'-P energy: -56.682 bonds (distance) P-C4' energy: -56.539 flat angles C4'-P-C4' energy: -59.131 flat angles P-C4'-P energy: -35.721 tors. eta vs tors. theta energy: -73.371 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: 2, replica: 4 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -1006.259835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.259835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.459835 (E_RNA) where: Base-Base interactions energy: -600.588 where: short stacking energy: -264.744 Base-Backbone interact. energy: 0.830 local terms energy: -287.701147 where: bonds (distance) C4'-P energy: -46.139 bonds (distance) P-C4' energy: -55.177 flat angles C4'-P-C4' energy: -64.347 flat angles P-C4'-P energy: -40.769 tors. eta vs tors. theta energy: -81.270 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: 3, replica: 8 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -982.392577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.392577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.792577 (E_RNA) where: Base-Base interactions energy: -588.648 where: short stacking energy: -231.927 Base-Backbone interact. energy: 0.209 local terms energy: -273.353982 where: bonds (distance) C4'-P energy: -57.156 bonds (distance) P-C4' energy: -44.093 flat angles C4'-P-C4' energy: -61.994 flat angles P-C4'-P energy: -43.623 tors. eta vs tors. theta energy: -66.488 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: 4, replica: 7 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -968.407804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.407804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.807804 (E_RNA) where: Base-Base interactions energy: -579.433 where: short stacking energy: -239.330 Base-Backbone interact. energy: -1.809 local terms energy: -266.565071 where: bonds (distance) C4'-P energy: -45.119 bonds (distance) P-C4' energy: -58.328 flat angles C4'-P-C4' energy: -58.785 flat angles P-C4'-P energy: -34.681 tors. eta vs tors. theta energy: -69.652 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: 5, replica: 2 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -968.035331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.035331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.635331 (E_RNA) where: Base-Base interactions energy: -593.835 where: short stacking energy: -228.807 Base-Backbone interact. energy: 0.679 local terms energy: -252.478819 where: bonds (distance) C4'-P energy: -46.020 bonds (distance) P-C4' energy: -57.069 flat angles C4'-P-C4' energy: -48.856 flat angles P-C4'-P energy: -27.065 tors. eta vs tors. theta energy: -73.469 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: 6, replica: 9 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -861.180198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.180198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.780198 (E_RNA) where: Base-Base interactions energy: -503.751 where: short stacking energy: -217.185 Base-Backbone interact. energy: 1.299 local terms energy: -236.327691 where: bonds (distance) C4'-P energy: -41.097 bonds (distance) P-C4' energy: -48.072 flat angles C4'-P-C4' energy: -50.720 flat angles P-C4'-P energy: -41.698 tors. eta vs tors. theta energy: -54.741 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: 7, replica: 3 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -884.356790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.356790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.756790 (E_RNA) where: Base-Base interactions energy: -540.633 where: short stacking energy: -219.830 Base-Backbone interact. energy: 1.051 local terms energy: -224.175584 where: bonds (distance) C4'-P energy: -35.464 bonds (distance) P-C4' energy: -50.019 flat angles C4'-P-C4' energy: -47.010 flat angles P-C4'-P energy: -29.263 tors. eta vs tors. theta energy: -62.419 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: 5 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -757.413375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.413375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.013375 (E_RNA) where: Base-Base interactions energy: -426.945 where: short stacking energy: -177.693 Base-Backbone interact. energy: 1.554 local terms energy: -209.622073 where: bonds (distance) C4'-P energy: -42.017 bonds (distance) P-C4' energy: -54.557 flat angles C4'-P-C4' energy: -42.752 flat angles P-C4'-P energy: -25.326 tors. eta vs tors. theta energy: -44.970 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: 9, replica: 1 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -703.631117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.631117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.831117 (E_RNA) where: Base-Base interactions energy: -391.200 where: short stacking energy: -174.102 Base-Backbone interact. energy: 0.627 local terms energy: -194.258096 where: bonds (distance) C4'-P energy: -44.581 bonds (distance) P-C4' energy: -42.111 flat angles C4'-P-C4' energy: -44.425 flat angles P-C4'-P energy: -23.918 tors. eta vs tors. theta energy: -39.223 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: 10, replica: 6 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -678.526335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.526335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.726335 (E_RNA) where: Base-Base interactions energy: -359.868 where: short stacking energy: -145.689 Base-Backbone interact. energy: -0.699 local terms energy: -199.159777 where: bonds (distance) C4'-P energy: -46.911 bonds (distance) P-C4' energy: -50.889 flat angles C4'-P-C4' energy: -47.144 flat angles P-C4'-P energy: -31.088 tors. eta vs tors. theta energy: -23.128 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: 1, replica: 10 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -1083.794845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.794845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.394845 (E_RNA) where: Base-Base interactions energy: -682.713 where: short stacking energy: -274.893 Base-Backbone interact. energy: -0.444 local terms energy: -278.237726 where: bonds (distance) C4'-P energy: -55.075 bonds (distance) P-C4' energy: -60.371 flat angles C4'-P-C4' energy: -55.009 flat angles P-C4'-P energy: -40.230 tors. eta vs tors. theta energy: -67.552 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: 2, replica: 4 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -1007.677021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.677021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.277021 (E_RNA) where: Base-Base interactions energy: -596.069 where: short stacking energy: -248.115 Base-Backbone interact. energy: -0.860 local terms energy: -288.348439 where: bonds (distance) C4'-P energy: -53.710 bonds (distance) P-C4' energy: -58.315 flat angles C4'-P-C4' energy: -63.457 flat angles P-C4'-P energy: -42.725 tors. eta vs tors. theta energy: -70.141 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: 3, replica: 8 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -989.687363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.687363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.287363 (E_RNA) where: Base-Base interactions energy: -599.438 where: short stacking energy: -243.466 Base-Backbone interact. energy: -2.404 local terms energy: -265.445829 where: bonds (distance) C4'-P energy: -47.365 bonds (distance) P-C4' energy: -54.310 flat angles C4'-P-C4' energy: -55.821 flat angles P-C4'-P energy: -36.269 tors. eta vs tors. theta energy: -71.681 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: 4, replica: 7 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -947.322644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.322644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.722644 (E_RNA) where: Base-Base interactions energy: -588.889 where: short stacking energy: -233.349 Base-Backbone interact. energy: -1.311 local terms energy: -236.522324 where: bonds (distance) C4'-P energy: -41.886 bonds (distance) P-C4' energy: -41.661 flat angles C4'-P-C4' energy: -52.795 flat angles P-C4'-P energy: -36.096 tors. eta vs tors. theta energy: -64.084 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: 5, replica: 2 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -937.679246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.679246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.079246 (E_RNA) where: Base-Base interactions energy: -569.161 where: short stacking energy: -234.046 Base-Backbone interact. energy: 2.085 local terms energy: -250.003842 where: bonds (distance) C4'-P energy: -48.791 bonds (distance) P-C4' energy: -44.636 flat angles C4'-P-C4' energy: -57.423 flat angles P-C4'-P energy: -35.937 tors. eta vs tors. theta energy: -63.216 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: 6, replica: 3 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -898.053675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.053675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.653675 (E_RNA) where: Base-Base interactions energy: -540.315 where: short stacking energy: -221.295 Base-Backbone interact. energy: -1.007 local terms energy: -234.331795 where: bonds (distance) C4'-P energy: -44.272 bonds (distance) P-C4' energy: -44.448 flat angles C4'-P-C4' energy: -47.828 flat angles P-C4'-P energy: -32.463 tors. eta vs tors. theta energy: -65.321 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: 7, replica: 9 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -849.252042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.252042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.252042 (E_RNA) where: Base-Base interactions energy: -511.605 where: short stacking energy: -220.723 Base-Backbone interact. energy: 2.716 local terms energy: -223.362887 where: bonds (distance) C4'-P energy: -48.021 bonds (distance) P-C4' energy: -38.720 flat angles C4'-P-C4' energy: -45.528 flat angles P-C4'-P energy: -36.943 tors. eta vs tors. theta energy: -54.151 Dist. restrs. and SS energy: -117.000 (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: 377 Temperature: 1.250000 Total energy: -795.872379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.872379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.872379 (E_RNA) where: Base-Base interactions energy: -465.265 where: short stacking energy: -199.206 Base-Backbone interact. energy: -1.005 local terms energy: -212.602881 where: bonds (distance) C4'-P energy: -47.177 bonds (distance) P-C4' energy: -50.042 flat angles C4'-P-C4' energy: -46.745 flat angles P-C4'-P energy: -21.563 tors. eta vs tors. theta energy: -47.075 Dist. restrs. and SS energy: -117.000 (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: 377 Temperature: 1.300000 Total energy: -774.536887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.536887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.936887 (E_RNA) where: Base-Base interactions energy: -439.152 where: short stacking energy: -182.854 Base-Backbone interact. energy: -0.811 local terms energy: -213.974653 where: bonds (distance) C4'-P energy: -36.892 bonds (distance) P-C4' energy: -47.826 flat angles C4'-P-C4' energy: -51.668 flat angles P-C4'-P energy: -26.548 tors. eta vs tors. theta energy: -51.041 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: 10, replica: 6 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -660.931302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.931302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.131302 (E_RNA) where: Base-Base interactions energy: -358.076 where: short stacking energy: -139.675 Base-Backbone interact. energy: 0.375 local terms energy: -184.430418 where: bonds (distance) C4'-P energy: -40.915 bonds (distance) P-C4' energy: -50.045 flat angles C4'-P-C4' energy: -42.420 flat angles P-C4'-P energy: -27.847 tors. eta vs tors. theta energy: -23.204 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: 1, replica: 4 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -1040.795489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.795489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.395489 (E_RNA) where: Base-Base interactions energy: -631.201 where: short stacking energy: -260.915 Base-Backbone interact. energy: -0.894 local terms energy: -286.299934 where: bonds (distance) C4'-P energy: -53.912 bonds (distance) P-C4' energy: -56.724 flat angles C4'-P-C4' energy: -67.295 flat angles P-C4'-P energy: -37.852 tors. eta vs tors. theta energy: -70.517 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: 2, replica: 10 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -1064.033580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.033580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.233580 (E_RNA) where: Base-Base interactions energy: -663.040 where: short stacking energy: -250.855 Base-Backbone interact. energy: 3.578 local terms energy: -285.771639 where: bonds (distance) C4'-P energy: -56.766 bonds (distance) P-C4' energy: -65.000 flat angles C4'-P-C4' energy: -52.813 flat angles P-C4'-P energy: -45.322 tors. eta vs tors. theta energy: -65.870 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: 3, replica: 7 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -980.791364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.791364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.391364 (E_RNA) where: Base-Base interactions energy: -591.852 where: short stacking energy: -249.351 Base-Backbone interact. energy: -1.421 local terms energy: -265.118506 where: bonds (distance) C4'-P energy: -46.137 bonds (distance) P-C4' energy: -58.462 flat angles C4'-P-C4' energy: -50.190 flat angles P-C4'-P energy: -41.030 tors. eta vs tors. theta energy: -69.299 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: 4, replica: 8 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -963.955612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.955612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.355612 (E_RNA) where: Base-Base interactions energy: -580.041 where: short stacking energy: -232.584 Base-Backbone interact. energy: -1.664 local terms energy: -261.650905 where: bonds (distance) C4'-P energy: -52.309 bonds (distance) P-C4' energy: -55.591 flat angles C4'-P-C4' energy: -43.030 flat angles P-C4'-P energy: -41.953 tors. eta vs tors. theta energy: -68.767 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: 5, replica: 2 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -924.948564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.948564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.948564 (E_RNA) where: Base-Base interactions energy: -558.518 where: short stacking energy: -220.473 Base-Backbone interact. energy: -0.471 local terms energy: -248.959422 where: bonds (distance) C4'-P energy: -45.216 bonds (distance) P-C4' energy: -53.892 flat angles C4'-P-C4' energy: -54.366 flat angles P-C4'-P energy: -29.153 tors. eta vs tors. theta energy: -66.332 Dist. restrs. and SS energy: -117.000 (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: 378 Temperature: 1.150000 Total energy: -866.403477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.403477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.803477 (E_RNA) where: Base-Base interactions energy: -512.220 where: short stacking energy: -215.943 Base-Backbone interact. energy: 0.936 local terms energy: -234.519444 where: bonds (distance) C4'-P energy: -43.740 bonds (distance) P-C4' energy: -54.085 flat angles C4'-P-C4' energy: -58.365 flat angles P-C4'-P energy: -19.748 tors. eta vs tors. theta energy: -58.582 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: 7, replica: 9 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -837.084426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.084426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.284426 (E_RNA) where: Base-Base interactions energy: -488.997 where: short stacking energy: -218.159 Base-Backbone interact. energy: -0.937 local terms energy: -228.351069 where: bonds (distance) C4'-P energy: -34.118 bonds (distance) P-C4' energy: -50.643 flat angles C4'-P-C4' energy: -56.134 flat angles P-C4'-P energy: -29.132 tors. eta vs tors. theta energy: -58.324 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: 1 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -786.488720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.488720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.688720 (E_RNA) where: Base-Base interactions energy: -454.315 where: short stacking energy: -191.161 Base-Backbone interact. energy: 1.811 local terms energy: -215.184359 where: bonds (distance) C4'-P energy: -36.608 bonds (distance) P-C4' energy: -46.876 flat angles C4'-P-C4' energy: -49.804 flat angles P-C4'-P energy: -35.630 tors. eta vs tors. theta energy: -46.266 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: 9, replica: 5 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -773.625787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.625787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.225787 (E_RNA) where: Base-Base interactions energy: -450.345 where: short stacking energy: -185.788 Base-Backbone interact. energy: -0.657 local terms energy: -200.223548 where: bonds (distance) C4'-P energy: -38.282 bonds (distance) P-C4' energy: -34.859 flat angles C4'-P-C4' energy: -36.935 flat angles P-C4'-P energy: -36.243 tors. eta vs tors. theta energy: -53.905 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: 10, replica: 6 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -655.570205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.570205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.970205 (E_RNA) where: Base-Base interactions energy: -362.710 where: short stacking energy: -161.244 Base-Backbone interact. energy: -1.996 local terms energy: -179.264059 where: bonds (distance) C4'-P energy: -36.845 bonds (distance) P-C4' energy: -44.074 flat angles C4'-P-C4' energy: -43.863 flat angles P-C4'-P energy: -24.255 tors. eta vs tors. theta energy: -30.228 Dist. restrs. and SS energy: -111.600 (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: 379 Temperature: 0.900000 Total energy: -1033.045008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.045008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.645008 (E_RNA) where: Base-Base interactions energy: -623.282 where: short stacking energy: -274.128 Base-Backbone interact. energy: 0.908 local terms energy: -288.270800 where: bonds (distance) C4'-P energy: -54.140 bonds (distance) P-C4' energy: -56.605 flat angles C4'-P-C4' energy: -65.229 flat angles P-C4'-P energy: -37.784 tors. eta vs tors. theta energy: -74.514 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: 2, replica: 10 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -1055.283476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.283476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.483476 (E_RNA) where: Base-Base interactions energy: -657.710 where: short stacking energy: -266.869 Base-Backbone interact. energy: -1.379 local terms energy: -277.394352 where: bonds (distance) C4'-P energy: -57.324 bonds (distance) P-C4' energy: -62.496 flat angles C4'-P-C4' energy: -49.226 flat angles P-C4'-P energy: -39.241 tors. eta vs tors. theta energy: -69.107 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: 3, replica: 7 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -992.778771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.778771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.378771 (E_RNA) where: Base-Base interactions energy: -604.036 where: short stacking energy: -239.788 Base-Backbone interact. energy: -1.759 local terms energy: -264.583469 where: bonds (distance) C4'-P energy: -53.109 bonds (distance) P-C4' energy: -39.684 flat angles C4'-P-C4' energy: -63.574 flat angles P-C4'-P energy: -42.089 tors. eta vs tors. theta energy: -66.128 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: 4, replica: 8 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -967.937961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.937961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.337961 (E_RNA) where: Base-Base interactions energy: -597.974 where: short stacking energy: -224.296 Base-Backbone interact. energy: 1.555 local terms energy: -250.918021 where: bonds (distance) C4'-P energy: -45.286 bonds (distance) P-C4' energy: -53.555 flat angles C4'-P-C4' energy: -60.434 flat angles P-C4'-P energy: -24.052 tors. eta vs tors. theta energy: -67.591 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: 5, replica: 2 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -937.675502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.675502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.275502 (E_RNA) where: Base-Base interactions energy: -571.201 where: short stacking energy: -216.036 Base-Backbone interact. energy: -1.637 local terms energy: -242.437452 where: bonds (distance) C4'-P energy: -53.039 bonds (distance) P-C4' energy: -47.753 flat angles C4'-P-C4' energy: -46.306 flat angles P-C4'-P energy: -30.761 tors. eta vs tors. theta energy: -64.579 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: 6, replica: 3 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -851.676606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.676606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.676606 (E_RNA) where: Base-Base interactions energy: -495.866 where: short stacking energy: -189.156 Base-Backbone interact. energy: -0.202 local terms energy: -238.608309 where: bonds (distance) C4'-P energy: -38.926 bonds (distance) P-C4' energy: -58.363 flat angles C4'-P-C4' energy: -53.655 flat angles P-C4'-P energy: -33.146 tors. eta vs tors. theta energy: -54.519 Dist. restrs. and SS energy: -117.000 (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: 379 Temperature: 1.200000 Total energy: -841.748364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.748364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.148364 (E_RNA) where: Base-Base interactions energy: -485.992 where: short stacking energy: -205.761 Base-Backbone interact. energy: 0.602 local terms energy: -235.758071 where: bonds (distance) C4'-P energy: -43.798 bonds (distance) P-C4' energy: -47.937 flat angles C4'-P-C4' energy: -56.751 flat angles P-C4'-P energy: -36.973 tors. eta vs tors. theta energy: -50.299 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: 5 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -786.638166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.638166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.838166 (E_RNA) where: Base-Base interactions energy: -442.169 where: short stacking energy: -185.374 Base-Backbone interact. energy: -0.632 local terms energy: -225.038022 where: bonds (distance) C4'-P energy: -44.162 bonds (distance) P-C4' energy: -52.956 flat angles C4'-P-C4' energy: -55.674 flat angles P-C4'-P energy: -29.356 tors. eta vs tors. theta energy: -42.891 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: 9, replica: 1 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -686.738916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.738916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.338916 (E_RNA) where: Base-Base interactions energy: -364.076 where: short stacking energy: -139.548 Base-Backbone interact. energy: 1.672 local terms energy: -201.935455 where: bonds (distance) C4'-P energy: -31.979 bonds (distance) P-C4' energy: -59.145 flat angles C4'-P-C4' energy: -41.886 flat angles P-C4'-P energy: -37.939 tors. eta vs tors. theta energy: -30.986 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: 10, replica: 6 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -616.785606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.785606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.385606 (E_RNA) where: Base-Base interactions energy: -324.139 where: short stacking energy: -138.555 Base-Backbone interact. energy: 1.698 local terms energy: -180.944547 where: bonds (distance) C4'-P energy: -36.054 bonds (distance) P-C4' energy: -46.526 flat angles C4'-P-C4' energy: -48.986 flat angles P-C4'-P energy: -28.128 tors. eta vs tors. theta energy: -21.250 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: 1, replica: 10 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -1083.845989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.845989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.245989 (E_RNA) where: Base-Base interactions energy: -675.662 where: short stacking energy: -252.704 Base-Backbone interact. energy: -0.638 local terms energy: -286.946303 where: bonds (distance) C4'-P energy: -56.662 bonds (distance) P-C4' energy: -48.137 flat angles C4'-P-C4' energy: -62.158 flat angles P-C4'-P energy: -45.029 tors. eta vs tors. theta energy: -74.962 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: 2, replica: 4 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -1011.540586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.540586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.140586 (E_RNA) where: Base-Base interactions energy: -614.252 where: short stacking energy: -242.985 Base-Backbone interact. energy: -1.979 local terms energy: -272.909243 where: bonds (distance) C4'-P energy: -50.354 bonds (distance) P-C4' energy: -52.202 flat angles C4'-P-C4' energy: -59.922 flat angles P-C4'-P energy: -41.405 tors. eta vs tors. theta energy: -69.025 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: 3, replica: 8 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -993.586604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.586604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.786604 (E_RNA) where: Base-Base interactions energy: -612.785 where: short stacking energy: -234.541 Base-Backbone interact. energy: -2.309 local terms energy: -259.693259 where: bonds (distance) C4'-P energy: -39.153 bonds (distance) P-C4' energy: -56.862 flat angles C4'-P-C4' energy: -61.449 flat angles P-C4'-P energy: -33.171 tors. eta vs tors. theta energy: -69.058 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: 4, replica: 7 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -957.074616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.074616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.474616 (E_RNA) where: Base-Base interactions energy: -567.925 where: short stacking energy: -232.545 Base-Backbone interact. energy: -0.921 local terms energy: -267.628936 where: bonds (distance) C4'-P energy: -47.170 bonds (distance) P-C4' energy: -59.793 flat angles C4'-P-C4' energy: -60.002 flat angles P-C4'-P energy: -36.911 tors. eta vs tors. theta energy: -63.752 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: 5, replica: 2 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -957.645073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.645073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.045073 (E_RNA) where: Base-Base interactions energy: -595.930 where: short stacking energy: -242.954 Base-Backbone interact. energy: 0.321 local terms energy: -241.436826 where: bonds (distance) C4'-P energy: -38.224 bonds (distance) P-C4' energy: -45.820 flat angles C4'-P-C4' energy: -59.216 flat angles P-C4'-P energy: -31.711 tors. eta vs tors. theta energy: -66.466 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: 6, replica: 3 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -880.583718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.583718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.783718 (E_RNA) where: Base-Base interactions energy: -530.531 where: short stacking energy: -209.419 Base-Backbone interact. energy: 1.279 local terms energy: -232.531578 where: bonds (distance) C4'-P energy: -47.530 bonds (distance) P-C4' energy: -43.652 flat angles C4'-P-C4' energy: -53.506 flat angles P-C4'-P energy: -40.333 tors. eta vs tors. theta energy: -47.512 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: 5 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -797.328507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.328507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.928507 (E_RNA) where: Base-Base interactions energy: -452.211 where: short stacking energy: -177.351 Base-Backbone interact. energy: -0.233 local terms energy: -222.484151 where: bonds (distance) C4'-P energy: -54.340 bonds (distance) P-C4' energy: -58.912 flat angles C4'-P-C4' energy: -42.779 flat angles P-C4'-P energy: -22.487 tors. eta vs tors. theta energy: -43.967 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: 8, replica: 9 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -834.176522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.176522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.776522 (E_RNA) where: Base-Base interactions energy: -481.310 where: short stacking energy: -196.781 Base-Backbone interact. energy: -1.549 local terms energy: -228.918278 where: bonds (distance) C4'-P energy: -45.602 bonds (distance) P-C4' energy: -46.627 flat angles C4'-P-C4' energy: -53.899 flat angles P-C4'-P energy: -27.455 tors. eta vs tors. theta energy: -55.334 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: 9, replica: 1 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -736.422035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.422035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.422035 (E_RNA) where: Base-Base interactions energy: -412.512 where: short stacking energy: -177.063 Base-Backbone interact. energy: 0.480 local terms energy: -207.390696 where: bonds (distance) C4'-P energy: -55.363 bonds (distance) P-C4' energy: -44.325 flat angles C4'-P-C4' energy: -46.740 flat angles P-C4'-P energy: -19.015 tors. eta vs tors. theta energy: -41.948 Dist. restrs. and SS energy: -117.000 (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: 380 Temperature: 1.350000 Total energy: -673.837502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.837502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.237502 (E_RNA) where: Base-Base interactions energy: -369.927 where: short stacking energy: -141.238 Base-Backbone interact. energy: 0.910 local terms energy: -193.220676 where: bonds (distance) C4'-P energy: -30.988 bonds (distance) P-C4' energy: -43.272 flat angles C4'-P-C4' energy: -48.585 flat angles P-C4'-P energy: -39.330 tors. eta vs tors. theta energy: -31.046 Dist. restrs. and SS energy: -111.600 (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: 10 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -1085.525144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.525144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.725144 (E_RNA) where: Base-Base interactions energy: -685.629 where: short stacking energy: -266.855 Base-Backbone interact. energy: -0.056 local terms energy: -281.040157 where: bonds (distance) C4'-P energy: -48.710 bonds (distance) P-C4' energy: -50.742 flat angles C4'-P-C4' energy: -61.514 flat angles P-C4'-P energy: -49.598 tors. eta vs tors. theta energy: -70.476 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: 2, replica: 8 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -1011.115421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.115421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.715421 (E_RNA) where: Base-Base interactions energy: -612.114 where: short stacking energy: -249.736 Base-Backbone interact. energy: -1.656 local terms energy: -274.945602 where: bonds (distance) C4'-P energy: -53.564 bonds (distance) P-C4' energy: -55.278 flat angles C4'-P-C4' energy: -55.875 flat angles P-C4'-P energy: -37.588 tors. eta vs tors. theta energy: -72.640 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: 3, replica: 4 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -989.613740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.613740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.213740 (E_RNA) where: Base-Base interactions energy: -594.505 where: short stacking energy: -252.401 Base-Backbone interact. energy: -3.604 local terms energy: -269.104870 where: bonds (distance) C4'-P energy: -46.222 bonds (distance) P-C4' energy: -52.744 flat angles C4'-P-C4' energy: -59.279 flat angles P-C4'-P energy: -39.099 tors. eta vs tors. theta energy: -71.761 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: 4, replica: 7 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -972.759073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.759073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.359073 (E_RNA) where: Base-Base interactions energy: -575.800 where: short stacking energy: -238.777 Base-Backbone interact. energy: -2.012 local terms energy: -272.546391 where: bonds (distance) C4'-P energy: -53.386 bonds (distance) P-C4' energy: -42.838 flat angles C4'-P-C4' energy: -61.715 flat angles P-C4'-P energy: -47.461 tors. eta vs tors. theta energy: -67.147 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: 5, replica: 2 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -957.370683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.370683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.970683 (E_RNA) where: Base-Base interactions energy: -575.330 where: short stacking energy: -247.586 Base-Backbone interact. energy: 0.669 local terms energy: -260.310029 where: bonds (distance) C4'-P energy: -44.814 bonds (distance) P-C4' energy: -46.450 flat angles C4'-P-C4' energy: -56.753 flat angles P-C4'-P energy: -43.471 tors. eta vs tors. theta energy: -68.821 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: 6, replica: 3 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -865.249826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.249826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.649826 (E_RNA) where: Base-Base interactions energy: -527.042 where: short stacking energy: -200.985 Base-Backbone interact. energy: 0.899 local terms energy: -218.507259 where: bonds (distance) C4'-P energy: -47.016 bonds (distance) P-C4' energy: -48.526 flat angles C4'-P-C4' energy: -58.255 flat angles P-C4'-P energy: -20.882 tors. eta vs tors. theta energy: -43.829 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: 7, replica: 5 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -834.121681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.121681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.921681 (E_RNA) where: Base-Base interactions energy: -489.863 where: short stacking energy: -183.742 Base-Backbone interact. energy: -0.739 local terms energy: -228.319749 where: bonds (distance) C4'-P energy: -42.553 bonds (distance) P-C4' energy: -49.191 flat angles C4'-P-C4' energy: -51.881 flat angles P-C4'-P energy: -34.103 tors. eta vs tors. theta energy: -50.593 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: 8, replica: 9 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -838.338938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.338938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.738938 (E_RNA) where: Base-Base interactions energy: -484.423 where: short stacking energy: -190.786 Base-Backbone interact. energy: -1.092 local terms energy: -232.223768 where: bonds (distance) C4'-P energy: -35.733 bonds (distance) P-C4' energy: -51.400 flat angles C4'-P-C4' energy: -56.825 flat angles P-C4'-P energy: -35.396 tors. eta vs tors. theta energy: -52.870 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: 9, replica: 1 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -714.857499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.857499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.457499 (E_RNA) where: Base-Base interactions energy: -411.948 where: short stacking energy: -158.881 Base-Backbone interact. energy: -1.441 local terms energy: -188.068769 where: bonds (distance) C4'-P energy: -44.675 bonds (distance) P-C4' energy: -43.247 flat angles C4'-P-C4' energy: -45.954 flat angles P-C4'-P energy: -26.835 tors. eta vs tors. theta energy: -27.358 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: 10, replica: 6 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -681.658491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.658491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.058491 (E_RNA) where: Base-Base interactions energy: -363.400 where: short stacking energy: -168.991 Base-Backbone interact. energy: 0.814 local terms energy: -207.472286 where: bonds (distance) C4'-P energy: -43.605 bonds (distance) P-C4' energy: -48.012 flat angles C4'-P-C4' energy: -52.181 flat angles P-C4'-P energy: -25.510 tors. eta vs tors. theta energy: -38.165 Dist. restrs. and SS energy: -111.600 (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: 10 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -1091.726789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.726789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.326789 (E_RNA) where: Base-Base interactions energy: -680.035 where: short stacking energy: -262.408 Base-Backbone interact. energy: -1.206 local terms energy: -288.085360 where: bonds (distance) C4'-P energy: -58.638 bonds (distance) P-C4' energy: -52.382 flat angles C4'-P-C4' energy: -64.659 flat angles P-C4'-P energy: -42.400 tors. eta vs tors. theta energy: -70.006 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: 2, replica: 8 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -988.161641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.161641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.761641 (E_RNA) where: Base-Base interactions energy: -591.132 where: short stacking energy: -240.527 Base-Backbone interact. energy: -0.601 local terms energy: -274.029596 where: bonds (distance) C4'-P energy: -54.212 bonds (distance) P-C4' energy: -55.695 flat angles C4'-P-C4' energy: -57.450 flat angles P-C4'-P energy: -30.860 tors. eta vs tors. theta energy: -75.812 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: 3, replica: 7 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -987.517916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.517916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.117916 (E_RNA) where: Base-Base interactions energy: -595.901 where: short stacking energy: -240.249 Base-Backbone interact. energy: -1.376 local terms energy: -267.840784 where: bonds (distance) C4'-P energy: -54.819 bonds (distance) P-C4' energy: -58.420 flat angles C4'-P-C4' energy: -52.846 flat angles P-C4'-P energy: -38.746 tors. eta vs tors. theta energy: -63.009 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: 4, replica: 4 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -943.178662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.178662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.778662 (E_RNA) where: Base-Base interactions energy: -547.295 where: short stacking energy: -223.102 Base-Backbone interact. energy: -0.733 local terms energy: -272.750896 where: bonds (distance) C4'-P energy: -52.869 bonds (distance) P-C4' energy: -48.319 flat angles C4'-P-C4' energy: -57.990 flat angles P-C4'-P energy: -48.782 tors. eta vs tors. theta energy: -64.791 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: 5, replica: 2 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -953.223238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.223238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.823238 (E_RNA) where: Base-Base interactions energy: -578.494 where: short stacking energy: -227.288 Base-Backbone interact. energy: 0.607 local terms energy: -252.937098 where: bonds (distance) C4'-P energy: -56.456 bonds (distance) P-C4' energy: -50.497 flat angles C4'-P-C4' energy: -46.450 flat angles P-C4'-P energy: -37.372 tors. eta vs tors. theta energy: -62.161 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: 6, replica: 3 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -850.267996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.267996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.667996 (E_RNA) where: Base-Base interactions energy: -502.646 where: short stacking energy: -199.029 Base-Backbone interact. energy: 0.629 local terms energy: -236.650749 where: bonds (distance) C4'-P energy: -57.779 bonds (distance) P-C4' energy: -47.980 flat angles C4'-P-C4' energy: -52.532 flat angles P-C4'-P energy: -35.338 tors. eta vs tors. theta energy: -43.021 Dist. restrs. and SS energy: -111.600 (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: 382 Temperature: 1.200000 Total energy: -863.163809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.163809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.163809 (E_RNA) where: Base-Base interactions energy: -516.486 where: short stacking energy: -210.478 Base-Backbone interact. energy: -0.842 local terms energy: -228.835994 where: bonds (distance) C4'-P energy: -48.448 bonds (distance) P-C4' energy: -37.064 flat angles C4'-P-C4' energy: -48.750 flat angles P-C4'-P energy: -36.617 tors. eta vs tors. theta energy: -57.956 Dist. restrs. and SS energy: -117.000 (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: 382 Temperature: 1.250000 Total energy: -801.822432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.822432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.822432 (E_RNA) where: Base-Base interactions energy: -463.539 where: short stacking energy: -171.776 Base-Backbone interact. energy: -1.491 local terms energy: -219.791936 where: bonds (distance) C4'-P energy: -46.726 bonds (distance) P-C4' energy: -43.675 flat angles C4'-P-C4' energy: -46.693 flat angles P-C4'-P energy: -34.037 tors. eta vs tors. theta energy: -48.661 Dist. restrs. and SS energy: -117.000 (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: 382 Temperature: 1.300000 Total energy: -671.036079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.036079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.836079 (E_RNA) where: Base-Base interactions energy: -353.256 where: short stacking energy: -149.770 Base-Backbone interact. energy: -1.219 local terms energy: -201.361853 where: bonds (distance) C4'-P energy: -40.951 bonds (distance) P-C4' energy: -35.404 flat angles C4'-P-C4' energy: -62.685 flat angles P-C4'-P energy: -33.972 tors. eta vs tors. theta energy: -28.350 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: 10, replica: 1 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -702.146067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.146067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.746067 (E_RNA) where: Base-Base interactions energy: -395.527 where: short stacking energy: -154.844 Base-Backbone interact. energy: -1.239 local terms energy: -191.980842 where: bonds (distance) C4'-P energy: -35.049 bonds (distance) P-C4' energy: -49.261 flat angles C4'-P-C4' energy: -47.686 flat angles P-C4'-P energy: -31.144 tors. eta vs tors. theta energy: -28.841 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: 1, replica: 10 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -1093.977995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.977995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.577995 (E_RNA) where: Base-Base interactions energy: -682.472 where: short stacking energy: -281.269 Base-Backbone interact. energy: -0.572 local terms energy: -288.533445 where: bonds (distance) C4'-P energy: -55.520 bonds (distance) P-C4' energy: -49.616 flat angles C4'-P-C4' energy: -62.820 flat angles P-C4'-P energy: -48.536 tors. eta vs tors. theta energy: -72.041 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: 2, replica: 7 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -996.723268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.723268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.123268 (E_RNA) where: Base-Base interactions energy: -602.605 where: short stacking energy: -242.106 Base-Backbone interact. energy: -0.740 local terms energy: -272.778590 where: bonds (distance) C4'-P energy: -50.699 bonds (distance) P-C4' energy: -60.080 flat angles C4'-P-C4' energy: -56.133 flat angles P-C4'-P energy: -34.173 tors. eta vs tors. theta energy: -71.693 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: 3, replica: 8 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -979.035451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.035451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.635451 (E_RNA) where: Base-Base interactions energy: -587.855 where: short stacking energy: -246.336 Base-Backbone interact. energy: -0.615 local terms energy: -268.164649 where: bonds (distance) C4'-P energy: -60.537 bonds (distance) P-C4' energy: -53.314 flat angles C4'-P-C4' energy: -50.990 flat angles P-C4'-P energy: -33.219 tors. eta vs tors. theta energy: -70.106 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: 4, replica: 2 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -978.343008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.343008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.943008 (E_RNA) where: Base-Base interactions energy: -599.900 where: short stacking energy: -241.180 Base-Backbone interact. energy: -1.358 local terms energy: -254.685393 where: bonds (distance) C4'-P energy: -48.429 bonds (distance) P-C4' energy: -51.350 flat angles C4'-P-C4' energy: -56.347 flat angles P-C4'-P energy: -31.101 tors. eta vs tors. theta energy: -67.458 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: 5, replica: 4 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -919.502199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.502199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.902199 (E_RNA) where: Base-Base interactions energy: -551.571 where: short stacking energy: -227.012 Base-Backbone interact. energy: -0.980 local terms energy: -246.350304 where: bonds (distance) C4'-P energy: -45.700 bonds (distance) P-C4' energy: -48.434 flat angles C4'-P-C4' energy: -53.626 flat angles P-C4'-P energy: -35.979 tors. eta vs tors. theta energy: -62.612 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: 6, replica: 5 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -903.140884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.140884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.740884 (E_RNA) where: Base-Base interactions energy: -542.208 where: short stacking energy: -212.480 Base-Backbone interact. energy: -0.322 local terms energy: -238.211399 where: bonds (distance) C4'-P energy: -46.546 bonds (distance) P-C4' energy: -51.654 flat angles C4'-P-C4' energy: -49.581 flat angles P-C4'-P energy: -35.100 tors. eta vs tors. theta energy: -55.330 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: 7, replica: 3 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -866.990881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.990881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.390881 (E_RNA) where: Base-Base interactions energy: -534.738 where: short stacking energy: -226.877 Base-Backbone interact. energy: 0.158 local terms energy: -220.810538 where: bonds (distance) C4'-P energy: -40.483 bonds (distance) P-C4' energy: -44.866 flat angles C4'-P-C4' energy: -50.869 flat angles P-C4'-P energy: -28.385 tors. eta vs tors. theta energy: -56.208 Dist. restrs. and SS energy: -111.600 (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: 383 Temperature: 1.250000 Total energy: -779.540995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.540995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.940995 (E_RNA) where: Base-Base interactions energy: -442.889 where: short stacking energy: -192.164 Base-Backbone interact. energy: -0.650 local terms energy: -215.402186 where: bonds (distance) C4'-P energy: -35.371 bonds (distance) P-C4' energy: -50.179 flat angles C4'-P-C4' energy: -42.948 flat angles P-C4'-P energy: -31.524 tors. eta vs tors. theta energy: -55.380 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: 9, replica: 6 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -667.186351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.186351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.786351 (E_RNA) where: Base-Base interactions energy: -368.357 where: short stacking energy: -163.050 Base-Backbone interact. energy: 2.359 local terms energy: -187.787725 where: bonds (distance) C4'-P energy: -40.977 bonds (distance) P-C4' energy: -43.136 flat angles C4'-P-C4' energy: -49.260 flat angles P-C4'-P energy: -26.381 tors. eta vs tors. theta energy: -28.033 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: 10, replica: 1 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -657.882154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.882154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.882154 (E_RNA) where: Base-Base interactions energy: -366.356 where: short stacking energy: -144.430 Base-Backbone interact. energy: 2.151 local terms energy: -176.676737 where: bonds (distance) C4'-P energy: -34.572 bonds (distance) P-C4' energy: -41.232 flat angles C4'-P-C4' energy: -42.029 flat angles P-C4'-P energy: -32.387 tors. eta vs tors. theta energy: -26.457 Dist. restrs. and SS energy: -117.000 (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: 384 Temperature: 0.900000 Total energy: -1087.221150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.221150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.821150 (E_RNA) where: Base-Base interactions energy: -674.357 where: short stacking energy: -269.696 Base-Backbone interact. energy: -0.568 local terms energy: -289.896198 where: bonds (distance) C4'-P energy: -50.208 bonds (distance) P-C4' energy: -66.158 flat angles C4'-P-C4' energy: -53.636 flat angles P-C4'-P energy: -47.853 tors. eta vs tors. theta energy: -72.042 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: 2, replica: 7 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -1001.552933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.552933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.952933 (E_RNA) where: Base-Base interactions energy: -607.309 where: short stacking energy: -234.121 Base-Backbone interact. energy: -1.652 local terms energy: -271.991830 where: bonds (distance) C4'-P energy: -55.641 bonds (distance) P-C4' energy: -55.350 flat angles C4'-P-C4' energy: -56.369 flat angles P-C4'-P energy: -41.477 tors. eta vs tors. theta energy: -63.155 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: 3, replica: 2 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -975.691653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.691653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.891653 (E_RNA) where: Base-Base interactions energy: -586.657 where: short stacking energy: -238.145 Base-Backbone interact. energy: -0.053 local terms energy: -270.181459 where: bonds (distance) C4'-P energy: -52.804 bonds (distance) P-C4' energy: -51.971 flat angles C4'-P-C4' energy: -61.245 flat angles P-C4'-P energy: -34.576 tors. eta vs tors. theta energy: -69.586 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: 4, replica: 8 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -970.064188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.064188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.464188 (E_RNA) where: Base-Base interactions energy: -591.444 where: short stacking energy: -239.463 Base-Backbone interact. energy: 0.068 local terms energy: -258.087971 where: bonds (distance) C4'-P energy: -41.157 bonds (distance) P-C4' energy: -56.135 flat angles C4'-P-C4' energy: -54.112 flat angles P-C4'-P energy: -30.550 tors. eta vs tors. theta energy: -76.135 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: 5, replica: 5 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -932.189079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.189079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.789079 (E_RNA) where: Base-Base interactions energy: -564.031 where: short stacking energy: -233.479 Base-Backbone interact. energy: 0.083 local terms energy: -245.841268 where: bonds (distance) C4'-P energy: -42.357 bonds (distance) P-C4' energy: -55.586 flat angles C4'-P-C4' energy: -54.748 flat angles P-C4'-P energy: -30.545 tors. eta vs tors. theta energy: -62.604 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: 6, replica: 4 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -893.224380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.224380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.624380 (E_RNA) where: Base-Base interactions energy: -540.510 where: short stacking energy: -214.186 Base-Backbone interact. energy: -0.348 local terms energy: -231.765851 where: bonds (distance) C4'-P energy: -40.817 bonds (distance) P-C4' energy: -57.498 flat angles C4'-P-C4' energy: -47.127 flat angles P-C4'-P energy: -31.435 tors. eta vs tors. theta energy: -54.889 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: 7, replica: 3 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -871.782377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.782377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.182377 (E_RNA) where: Base-Base interactions energy: -527.217 where: short stacking energy: -217.050 Base-Backbone interact. energy: -1.193 local terms energy: -222.772225 where: bonds (distance) C4'-P energy: -38.760 bonds (distance) P-C4' energy: -44.654 flat angles C4'-P-C4' energy: -49.346 flat angles P-C4'-P energy: -25.611 tors. eta vs tors. theta energy: -64.400 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: 9 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -764.280507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.280507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.880507 (E_RNA) where: Base-Base interactions energy: -444.900 where: short stacking energy: -172.650 Base-Backbone interact. energy: 4.396 local terms energy: -201.377063 where: bonds (distance) C4'-P energy: -42.855 bonds (distance) P-C4' energy: -48.757 flat angles C4'-P-C4' energy: -43.508 flat angles P-C4'-P energy: -32.996 tors. eta vs tors. theta energy: -33.262 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: 9, replica: 1 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -673.054659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.054659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.654659 (E_RNA) where: Base-Base interactions energy: -357.596 where: short stacking energy: -139.747 Base-Backbone interact. energy: -3.223 local terms energy: -189.836316 where: bonds (distance) C4'-P energy: -39.532 bonds (distance) P-C4' energy: -42.641 flat angles C4'-P-C4' energy: -43.399 flat angles P-C4'-P energy: -32.621 tors. eta vs tors. theta energy: -31.644 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: 10, replica: 6 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -651.653613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.653613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.053613 (E_RNA) where: Base-Base interactions energy: -364.694 where: short stacking energy: -146.124 Base-Backbone interact. energy: -1.286 local terms energy: -174.073719 where: bonds (distance) C4'-P energy: -41.488 bonds (distance) P-C4' energy: -43.635 flat angles C4'-P-C4' energy: -41.635 flat angles P-C4'-P energy: -24.331 tors. eta vs tors. theta energy: -22.984 Dist. restrs. and SS energy: -111.600 (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: 10 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -1081.204831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.204831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.204831 (E_RNA) where: Base-Base interactions energy: -681.568 where: short stacking energy: -257.594 Base-Backbone interact. energy: -3.027 local terms energy: -279.610216 where: bonds (distance) C4'-P energy: -54.455 bonds (distance) P-C4' energy: -51.071 flat angles C4'-P-C4' energy: -64.145 flat angles P-C4'-P energy: -40.022 tors. eta vs tors. theta energy: -69.918 Dist. restrs. and SS energy: -117.000 (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: 385 Temperature: 0.950000 Total energy: -1000.555098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.555098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.955098 (E_RNA) where: Base-Base interactions energy: -591.809 where: short stacking energy: -260.144 Base-Backbone interact. energy: -0.013 local terms energy: -288.132917 where: bonds (distance) C4'-P energy: -57.466 bonds (distance) P-C4' energy: -53.330 flat angles C4'-P-C4' energy: -59.256 flat angles P-C4'-P energy: -41.636 tors. eta vs tors. theta energy: -76.444 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: 3, replica: 7 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -1005.303183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.303183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.903183 (E_RNA) where: Base-Base interactions energy: -607.062 where: short stacking energy: -241.245 Base-Backbone interact. energy: -0.608 local terms energy: -275.232997 where: bonds (distance) C4'-P energy: -56.126 bonds (distance) P-C4' energy: -52.131 flat angles C4'-P-C4' energy: -57.830 flat angles P-C4'-P energy: -43.982 tors. eta vs tors. theta energy: -65.163 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: 4, replica: 8 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -968.453568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.453568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.053568 (E_RNA) where: Base-Base interactions energy: -588.726 where: short stacking energy: -234.195 Base-Backbone interact. energy: -1.309 local terms energy: -256.018555 where: bonds (distance) C4'-P energy: -44.703 bonds (distance) P-C4' energy: -55.818 flat angles C4'-P-C4' energy: -52.200 flat angles P-C4'-P energy: -43.828 tors. eta vs tors. theta energy: -59.470 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: 5, replica: 5 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -928.234571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.234571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.834571 (E_RNA) where: Base-Base interactions energy: -551.169 where: short stacking energy: -221.529 Base-Backbone interact. energy: -0.873 local terms energy: -253.792078 where: bonds (distance) C4'-P energy: -51.453 bonds (distance) P-C4' energy: -39.934 flat angles C4'-P-C4' energy: -56.741 flat angles P-C4'-P energy: -37.218 tors. eta vs tors. theta energy: -68.446 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: 6, replica: 3 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -899.402305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.402305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.602305 (E_RNA) where: Base-Base interactions energy: -545.313 where: short stacking energy: -226.181 Base-Backbone interact. energy: -1.001 local terms energy: -234.288802 where: bonds (distance) C4'-P energy: -38.826 bonds (distance) P-C4' energy: -49.237 flat angles C4'-P-C4' energy: -54.751 flat angles P-C4'-P energy: -30.963 tors. eta vs tors. theta energy: -60.512 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: 4 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -882.589337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.589337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.189337 (E_RNA) where: Base-Base interactions energy: -536.101 where: short stacking energy: -214.736 Base-Backbone interact. energy: 1.628 local terms energy: -225.716728 where: bonds (distance) C4'-P energy: -43.009 bonds (distance) P-C4' energy: -45.599 flat angles C4'-P-C4' energy: -49.481 flat angles P-C4'-P energy: -28.213 tors. eta vs tors. theta energy: -59.415 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: 8, replica: 9 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -779.578010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.578010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.978010 (E_RNA) where: Base-Base interactions energy: -448.013 where: short stacking energy: -184.392 Base-Backbone interact. energy: -1.018 local terms energy: -209.946811 where: bonds (distance) C4'-P energy: -43.118 bonds (distance) P-C4' energy: -44.946 flat angles C4'-P-C4' energy: -55.301 flat angles P-C4'-P energy: -21.735 tors. eta vs tors. theta energy: -44.848 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: 9, replica: 1 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -660.260897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.260897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.060897 (E_RNA) where: Base-Base interactions energy: -356.269 where: short stacking energy: -131.485 Base-Backbone interact. energy: -1.221 local terms energy: -187.570893 where: bonds (distance) C4'-P energy: -51.566 bonds (distance) P-C4' energy: -42.479 flat angles C4'-P-C4' energy: -45.253 flat angles P-C4'-P energy: -23.646 tors. eta vs tors. theta energy: -24.628 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: 10, replica: 6 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -629.622383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.622383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.222383 (E_RNA) where: Base-Base interactions energy: -321.260 where: short stacking energy: -127.917 Base-Backbone interact. energy: -1.086 local terms energy: -202.876521 where: bonds (distance) C4'-P energy: -45.096 bonds (distance) P-C4' energy: -50.939 flat angles C4'-P-C4' energy: -56.623 flat angles P-C4'-P energy: -29.581 tors. eta vs tors. theta energy: -20.638 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: 1, replica: 10 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -1068.479904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.479904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.079904 (E_RNA) where: Base-Base interactions energy: -666.022 where: short stacking energy: -264.621 Base-Backbone interact. energy: 1.039 local terms energy: -281.096936 where: bonds (distance) C4'-P energy: -52.441 bonds (distance) P-C4' energy: -50.184 flat angles C4'-P-C4' energy: -62.435 flat angles P-C4'-P energy: -42.082 tors. eta vs tors. theta energy: -73.955 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: 2, replica: 2 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -1019.597228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.597228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.997228 (E_RNA) where: Base-Base interactions energy: -615.729 where: short stacking energy: -244.750 Base-Backbone interact. energy: -0.381 local terms energy: -282.886615 where: bonds (distance) C4'-P energy: -51.357 bonds (distance) P-C4' energy: -65.411 flat angles C4'-P-C4' energy: -61.649 flat angles P-C4'-P energy: -38.953 tors. eta vs tors. theta energy: -65.517 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: 3, replica: 8 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -958.051151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.051151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.051151 (E_RNA) where: Base-Base interactions energy: -571.117 where: short stacking energy: -233.990 Base-Backbone interact. energy: -1.757 local terms energy: -268.177263 where: bonds (distance) C4'-P energy: -53.173 bonds (distance) P-C4' energy: -53.433 flat angles C4'-P-C4' energy: -61.676 flat angles P-C4'-P energy: -37.818 tors. eta vs tors. theta energy: -62.076 Dist. restrs. and SS energy: -117.000 (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: 7 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -962.899922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.899922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.099922 (E_RNA) where: Base-Base interactions energy: -575.471 where: short stacking energy: -221.129 Base-Backbone interact. energy: -2.849 local terms energy: -265.779437 where: bonds (distance) C4'-P energy: -56.577 bonds (distance) P-C4' energy: -52.042 flat angles C4'-P-C4' energy: -56.188 flat angles P-C4'-P energy: -38.760 tors. eta vs tors. theta energy: -62.212 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: 5, replica: 5 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -914.318550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.318550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.718550 (E_RNA) where: Base-Base interactions energy: -548.886 where: short stacking energy: -220.393 Base-Backbone interact. energy: -1.946 local terms energy: -242.886714 where: bonds (distance) C4'-P energy: -51.784 bonds (distance) P-C4' energy: -53.469 flat angles C4'-P-C4' energy: -51.139 flat angles P-C4'-P energy: -26.815 tors. eta vs tors. theta energy: -59.679 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: 6, replica: 3 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -883.289820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.289820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.089820 (E_RNA) where: Base-Base interactions energy: -509.706 where: short stacking energy: -209.379 Base-Backbone interact. energy: 2.750 local terms energy: -261.133419 where: bonds (distance) C4'-P energy: -47.170 bonds (distance) P-C4' energy: -52.172 flat angles C4'-P-C4' energy: -59.410 flat angles P-C4'-P energy: -38.889 tors. eta vs tors. theta energy: -63.492 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: 4 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -895.540337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.540337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.540337 (E_RNA) where: Base-Base interactions energy: -535.038 where: short stacking energy: -242.127 Base-Backbone interact. energy: -2.312 local terms energy: -241.190968 where: bonds (distance) C4'-P energy: -49.109 bonds (distance) P-C4' energy: -43.010 flat angles C4'-P-C4' energy: -54.148 flat angles P-C4'-P energy: -28.947 tors. eta vs tors. theta energy: -65.978 Dist. restrs. and SS energy: -117.000 (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: 386 Temperature: 1.250000 Total energy: -763.594235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.594235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.394235 (E_RNA) where: Base-Base interactions energy: -444.754 where: short stacking energy: -170.874 Base-Backbone interact. energy: 2.694 local terms energy: -206.333453 where: bonds (distance) C4'-P energy: -53.475 bonds (distance) P-C4' energy: -43.066 flat angles C4'-P-C4' energy: -38.610 flat angles P-C4'-P energy: -29.018 tors. eta vs tors. theta energy: -42.166 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: 6 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -652.069775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.069775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.869775 (E_RNA) where: Base-Base interactions energy: -316.586 where: short stacking energy: -130.024 Base-Backbone interact. energy: -0.983 local terms energy: -219.301268 where: bonds (distance) C4'-P energy: -57.702 bonds (distance) P-C4' energy: -53.629 flat angles C4'-P-C4' energy: -41.455 flat angles P-C4'-P energy: -36.715 tors. eta vs tors. theta energy: -29.800 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: 10, replica: 1 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -677.108132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.108132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.508132 (E_RNA) where: Base-Base interactions energy: -366.155 where: short stacking energy: -150.802 Base-Backbone interact. energy: -0.547 local terms energy: -189.805898 where: bonds (distance) C4'-P energy: -41.232 bonds (distance) P-C4' energy: -46.233 flat angles C4'-P-C4' energy: -41.598 flat angles P-C4'-P energy: -31.702 tors. eta vs tors. theta energy: -29.041 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: 1, replica: 10 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -1067.321729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.321729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.921729 (E_RNA) where: Base-Base interactions energy: -676.058 where: short stacking energy: -252.901 Base-Backbone interact. energy: 1.982 local terms energy: -270.845159 where: bonds (distance) C4'-P energy: -49.370 bonds (distance) P-C4' energy: -47.281 flat angles C4'-P-C4' energy: -64.187 flat angles P-C4'-P energy: -44.799 tors. eta vs tors. theta energy: -65.207 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: 2, replica: 2 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -1009.473137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.473137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.873137 (E_RNA) where: Base-Base interactions energy: -614.404 where: short stacking energy: -246.534 Base-Backbone interact. energy: -0.340 local terms energy: -283.129392 where: bonds (distance) C4'-P energy: -55.330 bonds (distance) P-C4' energy: -57.701 flat angles C4'-P-C4' energy: -58.393 flat angles P-C4'-P energy: -42.755 tors. eta vs tors. theta energy: -68.951 Dist. restrs. and SS energy: -111.600 (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: 387 Temperature: 1.000000 Total energy: -972.469761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.469761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.069761 (E_RNA) where: Base-Base interactions energy: -569.932 where: short stacking energy: -241.418 Base-Backbone interact. energy: -1.664 local terms energy: -278.473018 where: bonds (distance) C4'-P energy: -58.378 bonds (distance) P-C4' energy: -52.311 flat angles C4'-P-C4' energy: -66.193 flat angles P-C4'-P energy: -32.081 tors. eta vs tors. theta energy: -69.510 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: 4, replica: 5 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -933.651102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.651102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.851102 (E_RNA) where: Base-Base interactions energy: -582.053 where: short stacking energy: -232.063 Base-Backbone interact. energy: -2.367 local terms energy: -230.430777 where: bonds (distance) C4'-P energy: -48.354 bonds (distance) P-C4' energy: -50.878 flat angles C4'-P-C4' energy: -52.472 flat angles P-C4'-P energy: -22.760 tors. eta vs tors. theta energy: -55.967 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: 5, replica: 7 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -933.522633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.522633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.122633 (E_RNA) where: Base-Base interactions energy: -538.580 where: short stacking energy: -233.820 Base-Backbone interact. energy: 0.951 local terms energy: -273.494015 where: bonds (distance) C4'-P energy: -47.453 bonds (distance) P-C4' energy: -54.510 flat angles C4'-P-C4' energy: -63.481 flat angles P-C4'-P energy: -33.734 tors. eta vs tors. theta energy: -74.316 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: 6, replica: 4 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -871.947922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.947922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.747922 (E_RNA) where: Base-Base interactions energy: -498.424 where: short stacking energy: -197.076 Base-Backbone interact. energy: -0.228 local terms energy: -258.096864 where: bonds (distance) C4'-P energy: -45.615 bonds (distance) P-C4' energy: -59.378 flat angles C4'-P-C4' energy: -53.935 flat angles P-C4'-P energy: -41.584 tors. eta vs tors. theta energy: -57.584 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: 3 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -892.694837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.694837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.294837 (E_RNA) where: Base-Base interactions energy: -538.832 where: short stacking energy: -226.878 Base-Backbone interact. energy: 2.056 local terms energy: -233.519022 where: bonds (distance) C4'-P energy: -46.068 bonds (distance) P-C4' energy: -45.312 flat angles C4'-P-C4' energy: -47.811 flat angles P-C4'-P energy: -35.866 tors. eta vs tors. theta energy: -58.462 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: 8, replica: 9 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -736.765342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.765342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.565342 (E_RNA) where: Base-Base interactions energy: -396.066 where: short stacking energy: -155.935 Base-Backbone interact. energy: -0.131 local terms energy: -225.368010 where: bonds (distance) C4'-P energy: -56.163 bonds (distance) P-C4' energy: -50.736 flat angles C4'-P-C4' energy: -55.438 flat angles P-C4'-P energy: -29.361 tors. eta vs tors. theta energy: -33.671 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: 6 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -667.286748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.286748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.086748 (E_RNA) where: Base-Base interactions energy: -356.202 where: short stacking energy: -149.215 Base-Backbone interact. energy: 1.275 local terms energy: -197.160128 where: bonds (distance) C4'-P energy: -39.735 bonds (distance) P-C4' energy: -42.034 flat angles C4'-P-C4' energy: -47.948 flat angles P-C4'-P energy: -37.206 tors. eta vs tors. theta energy: -30.237 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: 10, replica: 1 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -683.630454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.630454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.030454 (E_RNA) where: Base-Base interactions energy: -374.245 where: short stacking energy: -155.036 Base-Backbone interact. energy: -0.529 local terms energy: -188.255858 where: bonds (distance) C4'-P energy: -43.069 bonds (distance) P-C4' energy: -42.746 flat angles C4'-P-C4' energy: -46.040 flat angles P-C4'-P energy: -30.279 tors. eta vs tors. theta energy: -26.122 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: 1, replica: 10 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -1072.921250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.921250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.521250 (E_RNA) where: Base-Base interactions energy: -673.112 where: short stacking energy: -271.813 Base-Backbone interact. energy: 1.770 local terms energy: -279.178870 where: bonds (distance) C4'-P energy: -51.251 bonds (distance) P-C4' energy: -60.271 flat angles C4'-P-C4' energy: -62.798 flat angles P-C4'-P energy: -41.669 tors. eta vs tors. theta energy: -63.190 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: 2, replica: 2 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -1009.878816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.878816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.278816 (E_RNA) where: Base-Base interactions energy: -619.246 where: short stacking energy: -243.524 Base-Backbone interact. energy: -2.018 local terms energy: -268.014866 where: bonds (distance) C4'-P energy: -51.963 bonds (distance) P-C4' energy: -47.000 flat angles C4'-P-C4' energy: -59.502 flat angles P-C4'-P energy: -40.528 tors. eta vs tors. theta energy: -69.021 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: 3, replica: 5 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -960.169199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.169199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.769199 (E_RNA) where: Base-Base interactions energy: -573.584 where: short stacking energy: -241.239 Base-Backbone interact. energy: -2.281 local terms energy: -261.904418 where: bonds (distance) C4'-P energy: -47.573 bonds (distance) P-C4' energy: -55.752 flat angles C4'-P-C4' energy: -52.306 flat angles P-C4'-P energy: -47.325 tors. eta vs tors. theta energy: -58.948 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: 4, replica: 8 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -952.468813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.468813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.868814 (E_RNA) where: Base-Base interactions energy: -567.052 where: short stacking energy: -236.579 Base-Backbone interact. energy: -0.673 local terms energy: -264.143690 where: bonds (distance) C4'-P energy: -47.049 bonds (distance) P-C4' energy: -59.693 flat angles C4'-P-C4' energy: -55.055 flat angles P-C4'-P energy: -33.865 tors. eta vs tors. theta energy: -68.482 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: 5, replica: 7 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -951.935791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.935791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.535791 (E_RNA) where: Base-Base interactions energy: -576.603 where: short stacking energy: -250.486 Base-Backbone interact. energy: -0.898 local terms energy: -252.035223 where: bonds (distance) C4'-P energy: -49.592 bonds (distance) P-C4' energy: -50.264 flat angles C4'-P-C4' energy: -50.622 flat angles P-C4'-P energy: -32.571 tors. eta vs tors. theta energy: -68.987 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: 6, replica: 4 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -865.537143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.537143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.937143 (E_RNA) where: Base-Base interactions energy: -525.942 where: short stacking energy: -220.175 Base-Backbone interact. energy: 1.382 local terms energy: -220.377470 where: bonds (distance) C4'-P energy: -44.423 bonds (distance) P-C4' energy: -40.941 flat angles C4'-P-C4' energy: -53.059 flat angles P-C4'-P energy: -23.590 tors. eta vs tors. theta energy: -58.364 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: 7, replica: 3 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -857.181289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.181289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.581289 (E_RNA) where: Base-Base interactions energy: -494.238 where: short stacking energy: -204.506 Base-Backbone interact. energy: 1.155 local terms energy: -243.497929 where: bonds (distance) C4'-P energy: -48.164 bonds (distance) P-C4' energy: -49.352 flat angles C4'-P-C4' energy: -58.917 flat angles P-C4'-P energy: -37.545 tors. eta vs tors. theta energy: -49.520 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: 9 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -741.300505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.300505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.700505 (E_RNA) where: Base-Base interactions energy: -426.574 where: short stacking energy: -183.875 Base-Backbone interact. energy: 4.911 local terms energy: -199.038140 where: bonds (distance) C4'-P energy: -46.720 bonds (distance) P-C4' energy: -39.747 flat angles C4'-P-C4' energy: -47.744 flat angles P-C4'-P energy: -19.125 tors. eta vs tors. theta energy: -45.703 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: 9, replica: 1 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -703.137107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.137107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.737107 (E_RNA) where: Base-Base interactions energy: -399.947 where: short stacking energy: -159.392 Base-Backbone interact. energy: -0.866 local terms energy: -188.924499 where: bonds (distance) C4'-P energy: -37.604 bonds (distance) P-C4' energy: -47.669 flat angles C4'-P-C4' energy: -45.959 flat angles P-C4'-P energy: -25.599 tors. eta vs tors. theta energy: -32.094 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: 10, replica: 6 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -649.927159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.927159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.327159 (E_RNA) where: Base-Base interactions energy: -360.455 where: short stacking energy: -142.152 Base-Backbone interact. energy: 2.943 local terms energy: -180.814591 where: bonds (distance) C4'-P energy: -38.057 bonds (distance) P-C4' energy: -42.593 flat angles C4'-P-C4' energy: -39.176 flat angles P-C4'-P energy: -38.831 tors. eta vs tors. theta energy: -22.157 Dist. restrs. and SS energy: -111.600 (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: 10 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -1066.866868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.866868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.466868 (E_RNA) where: Base-Base interactions energy: -666.463 where: short stacking energy: -262.639 Base-Backbone interact. energy: -1.044 local terms energy: -276.959448 where: bonds (distance) C4'-P energy: -53.707 bonds (distance) P-C4' energy: -49.517 flat angles C4'-P-C4' energy: -64.563 flat angles P-C4'-P energy: -38.726 tors. eta vs tors. theta energy: -70.446 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: 2, replica: 5 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -983.460732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.460732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.860732 (E_RNA) where: Base-Base interactions energy: -602.965 where: short stacking energy: -227.893 Base-Backbone interact. energy: 0.011 local terms energy: -259.906169 where: bonds (distance) C4'-P energy: -56.419 bonds (distance) P-C4' energy: -52.130 flat angles C4'-P-C4' energy: -58.105 flat angles P-C4'-P energy: -33.223 tors. eta vs tors. theta energy: -60.028 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: 3, replica: 2 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -997.868992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.868992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.268992 (E_RNA) where: Base-Base interactions energy: -605.858 where: short stacking energy: -236.031 Base-Backbone interact. energy: -0.680 local terms energy: -270.730878 where: bonds (distance) C4'-P energy: -53.319 bonds (distance) P-C4' energy: -44.259 flat angles C4'-P-C4' energy: -61.840 flat angles P-C4'-P energy: -38.364 tors. eta vs tors. theta energy: -72.949 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: 4, replica: 7 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -952.536346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.536346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.736346 (E_RNA) where: Base-Base interactions energy: -590.143 where: short stacking energy: -236.333 Base-Backbone interact. energy: -0.516 local terms energy: -243.077649 where: bonds (distance) C4'-P energy: -43.265 bonds (distance) P-C4' energy: -38.076 flat angles C4'-P-C4' energy: -53.212 flat angles P-C4'-P energy: -42.087 tors. eta vs tors. theta energy: -66.437 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: 5, replica: 8 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -969.611766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.611766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.211766 (E_RNA) where: Base-Base interactions energy: -568.465 where: short stacking energy: -244.244 Base-Backbone interact. energy: -0.337 local terms energy: -278.408962 where: bonds (distance) C4'-P energy: -55.288 bonds (distance) P-C4' energy: -53.998 flat angles C4'-P-C4' energy: -58.197 flat angles P-C4'-P energy: -41.203 tors. eta vs tors. theta energy: -69.724 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: 6, replica: 4 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -859.096278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.096278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.696278 (E_RNA) where: Base-Base interactions energy: -512.920 where: short stacking energy: -214.058 Base-Backbone interact. energy: -1.182 local terms energy: -222.593923 where: bonds (distance) C4'-P energy: -51.061 bonds (distance) P-C4' energy: -42.109 flat angles C4'-P-C4' energy: -43.310 flat angles P-C4'-P energy: -28.546 tors. eta vs tors. theta energy: -57.569 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: 7, replica: 3 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -863.962546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.962546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.162546 (E_RNA) where: Base-Base interactions energy: -507.254 where: short stacking energy: -222.076 Base-Backbone interact. energy: 0.919 local terms energy: -238.827360 where: bonds (distance) C4'-P energy: -49.044 bonds (distance) P-C4' energy: -36.456 flat angles C4'-P-C4' energy: -52.513 flat angles P-C4'-P energy: -43.528 tors. eta vs tors. theta energy: -57.286 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: 9 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -769.648313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.648313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.848313 (E_RNA) where: Base-Base interactions energy: -447.015 where: short stacking energy: -181.642 Base-Backbone interact. energy: -0.193 local terms energy: -203.641061 where: bonds (distance) C4'-P energy: -34.506 bonds (distance) P-C4' energy: -43.594 flat angles C4'-P-C4' energy: -42.762 flat angles P-C4'-P energy: -40.657 tors. eta vs tors. theta energy: -42.122 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: 9, replica: 1 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -695.530235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.530235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.330235 (E_RNA) where: Base-Base interactions energy: -380.018 where: short stacking energy: -161.543 Base-Backbone interact. energy: 0.603 local terms energy: -200.915247 where: bonds (distance) C4'-P energy: -40.904 bonds (distance) P-C4' energy: -34.430 flat angles C4'-P-C4' energy: -43.419 flat angles P-C4'-P energy: -44.283 tors. eta vs tors. theta energy: -37.880 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: 10, replica: 6 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -644.793527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.793527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.193527 (E_RNA) where: Base-Base interactions energy: -374.068 where: short stacking energy: -141.992 Base-Backbone interact. energy: -0.110 local terms energy: -159.015784 where: bonds (distance) C4'-P energy: -39.330 bonds (distance) P-C4' energy: -35.327 flat angles C4'-P-C4' energy: -43.502 flat angles P-C4'-P energy: -20.794 tors. eta vs tors. theta energy: -20.063 Dist. restrs. and SS energy: -111.600 (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: 10 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -1080.823235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.823235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.223235 (E_RNA) where: Base-Base interactions energy: -675.055 where: short stacking energy: -275.839 Base-Backbone interact. energy: -1.906 local terms energy: -283.262719 where: bonds (distance) C4'-P energy: -62.774 bonds (distance) P-C4' energy: -43.918 flat angles C4'-P-C4' energy: -60.441 flat angles P-C4'-P energy: -44.921 tors. eta vs tors. theta energy: -71.208 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: 2, replica: 5 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -993.772521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.772521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.372521 (E_RNA) where: Base-Base interactions energy: -599.966 where: short stacking energy: -254.546 Base-Backbone interact. energy: 0.407 local terms energy: -271.812961 where: bonds (distance) C4'-P energy: -45.091 bonds (distance) P-C4' energy: -61.508 flat angles C4'-P-C4' energy: -59.203 flat angles P-C4'-P energy: -29.038 tors. eta vs tors. theta energy: -76.973 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: 3, replica: 7 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -958.788145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.788145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.188145 (E_RNA) where: Base-Base interactions energy: -584.196 where: short stacking energy: -232.052 Base-Backbone interact. energy: 0.344 local terms energy: -254.336023 where: bonds (distance) C4'-P energy: -45.817 bonds (distance) P-C4' energy: -49.722 flat angles C4'-P-C4' energy: -56.179 flat angles P-C4'-P energy: -34.466 tors. eta vs tors. theta energy: -68.151 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: 4, replica: 2 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -967.453195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.453195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.853195 (E_RNA) where: Base-Base interactions energy: -584.441 where: short stacking energy: -236.653 Base-Backbone interact. energy: -2.255 local terms energy: -260.156870 where: bonds (distance) C4'-P energy: -50.267 bonds (distance) P-C4' energy: -53.659 flat angles C4'-P-C4' energy: -53.258 flat angles P-C4'-P energy: -29.218 tors. eta vs tors. theta energy: -73.755 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: 5, replica: 8 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -927.262658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.262658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.462658 (E_RNA) where: Base-Base interactions energy: -555.119 where: short stacking energy: -220.625 Base-Backbone interact. energy: -0.038 local terms energy: -253.305154 where: bonds (distance) C4'-P energy: -50.620 bonds (distance) P-C4' energy: -47.727 flat angles C4'-P-C4' energy: -60.441 flat angles P-C4'-P energy: -32.543 tors. eta vs tors. theta energy: -61.974 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: 6, replica: 4 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -860.216983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.216983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.216983 (E_RNA) where: Base-Base interactions energy: -501.614 where: short stacking energy: -199.018 Base-Backbone interact. energy: -1.092 local terms energy: -240.510972 where: bonds (distance) C4'-P energy: -43.627 bonds (distance) P-C4' energy: -47.516 flat angles C4'-P-C4' energy: -58.624 flat angles P-C4'-P energy: -37.837 tors. eta vs tors. theta energy: -52.907 Dist. restrs. and SS energy: -117.000 (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: 390 Temperature: 1.200000 Total energy: -845.559047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.559047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.759047 (E_RNA) where: Base-Base interactions energy: -491.315 where: short stacking energy: -200.242 Base-Backbone interact. energy: 0.839 local terms energy: -236.283620 where: bonds (distance) C4'-P energy: -48.889 bonds (distance) P-C4' energy: -55.300 flat angles C4'-P-C4' energy: -38.802 flat angles P-C4'-P energy: -32.998 tors. eta vs tors. theta energy: -60.295 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: 9 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -774.600185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.600185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.600185 (E_RNA) where: Base-Base interactions energy: -428.029 where: short stacking energy: -184.871 Base-Backbone interact. energy: -0.887 local terms energy: -228.684649 where: bonds (distance) C4'-P energy: -44.450 bonds (distance) P-C4' energy: -41.831 flat angles C4'-P-C4' energy: -53.431 flat angles P-C4'-P energy: -35.776 tors. eta vs tors. theta energy: -53.198 Dist. restrs. and SS energy: -117.000 (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: 390 Temperature: 1.300000 Total energy: -728.108368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.108368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.508368 (E_RNA) where: Base-Base interactions energy: -431.020 where: short stacking energy: -161.044 Base-Backbone interact. energy: 1.080 local terms energy: -186.568384 where: bonds (distance) C4'-P energy: -39.337 bonds (distance) P-C4' energy: -33.447 flat angles C4'-P-C4' energy: -47.134 flat angles P-C4'-P energy: -28.770 tors. eta vs tors. theta energy: -37.881 Dist. restrs. and SS energy: -111.600 (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: 390 Temperature: 1.350000 Total energy: -665.354877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.354877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.554877 (E_RNA) where: Base-Base interactions energy: -346.451 where: short stacking energy: -142.566 Base-Backbone interact. energy: -1.151 local terms energy: -198.952673 where: bonds (distance) C4'-P energy: -48.532 bonds (distance) P-C4' energy: -55.075 flat angles C4'-P-C4' energy: -48.285 flat angles P-C4'-P energy: -29.640 tors. eta vs tors. theta energy: -17.421 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: 1, replica: 10 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -1076.501936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.501936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.901936 (E_RNA) where: Base-Base interactions energy: -680.985 where: short stacking energy: -280.123 Base-Backbone interact. energy: 0.071 local terms energy: -274.988130 where: bonds (distance) C4'-P energy: -57.902 bonds (distance) P-C4' energy: -45.055 flat angles C4'-P-C4' energy: -57.920 flat angles P-C4'-P energy: -36.321 tors. eta vs tors. theta energy: -77.790 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: 2, replica: 7 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -994.940928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.940928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.540928 (E_RNA) where: Base-Base interactions energy: -609.557 where: short stacking energy: -236.539 Base-Backbone interact. energy: -0.743 local terms energy: -262.240491 where: bonds (distance) C4'-P energy: -52.418 bonds (distance) P-C4' energy: -54.675 flat angles C4'-P-C4' energy: -61.068 flat angles P-C4'-P energy: -32.112 tors. eta vs tors. theta energy: -61.967 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: 3, replica: 5 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -972.216579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.216579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.216579 (E_RNA) where: Base-Base interactions energy: -598.063 where: short stacking energy: -240.545 Base-Backbone interact. energy: -0.749 local terms energy: -256.404550 where: bonds (distance) C4'-P energy: -47.825 bonds (distance) P-C4' energy: -55.552 flat angles C4'-P-C4' energy: -55.786 flat angles P-C4'-P energy: -37.080 tors. eta vs tors. theta energy: -60.161 Dist. restrs. and SS energy: -117.000 (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: 8 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -955.161189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.161189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.761189 (E_RNA) where: Base-Base interactions energy: -593.916 where: short stacking energy: -218.353 Base-Backbone interact. energy: -0.277 local terms energy: -238.567787 where: bonds (distance) C4'-P energy: -50.412 bonds (distance) P-C4' energy: -43.942 flat angles C4'-P-C4' energy: -51.176 flat angles P-C4'-P energy: -32.279 tors. eta vs tors. theta energy: -60.759 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: 5, replica: 2 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -957.954683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.954683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.554683 (E_RNA) where: Base-Base interactions energy: -558.945 where: short stacking energy: -231.607 Base-Backbone interact. energy: -1.499 local terms energy: -275.110703 where: bonds (distance) C4'-P energy: -44.702 bonds (distance) P-C4' energy: -61.013 flat angles C4'-P-C4' energy: -57.236 flat angles P-C4'-P energy: -40.814 tors. eta vs tors. theta energy: -71.347 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: 6, replica: 4 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -880.606539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.606539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.406539 (E_RNA) where: Base-Base interactions energy: -532.456 where: short stacking energy: -213.411 Base-Backbone interact. energy: -1.535 local terms energy: -231.415915 where: bonds (distance) C4'-P energy: -52.700 bonds (distance) P-C4' energy: -48.726 flat angles C4'-P-C4' energy: -48.862 flat angles P-C4'-P energy: -27.282 tors. eta vs tors. theta energy: -53.847 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: 3 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -837.260698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.260698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.460698 (E_RNA) where: Base-Base interactions energy: -491.478 where: short stacking energy: -210.324 Base-Backbone interact. energy: -0.430 local terms energy: -226.553557 where: bonds (distance) C4'-P energy: -42.495 bonds (distance) P-C4' energy: -49.949 flat angles C4'-P-C4' energy: -52.788 flat angles P-C4'-P energy: -31.999 tors. eta vs tors. theta energy: -49.323 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: 9 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -804.979139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.979139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.979139 (E_RNA) where: Base-Base interactions energy: -476.734 where: short stacking energy: -187.001 Base-Backbone interact. energy: -1.890 local terms energy: -209.355254 where: bonds (distance) C4'-P energy: -49.210 bonds (distance) P-C4' energy: -35.708 flat angles C4'-P-C4' energy: -44.734 flat angles P-C4'-P energy: -26.086 tors. eta vs tors. theta energy: -53.617 Dist. restrs. and SS energy: -117.000 (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: 391 Temperature: 1.300000 Total energy: -803.746496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.746496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.146496 (E_RNA) where: Base-Base interactions energy: -482.705 where: short stacking energy: -183.191 Base-Backbone interact. energy: -0.572 local terms energy: -199.869860 where: bonds (distance) C4'-P energy: -35.157 bonds (distance) P-C4' energy: -46.044 flat angles C4'-P-C4' energy: -48.352 flat angles P-C4'-P energy: -33.456 tors. eta vs tors. theta energy: -36.860 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: 10, replica: 1 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -672.961009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.961009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.961009 (E_RNA) where: Base-Base interactions energy: -360.628 where: short stacking energy: -147.502 Base-Backbone interact. energy: 3.861 local terms energy: -199.193099 where: bonds (distance) C4'-P energy: -46.606 bonds (distance) P-C4' energy: -44.149 flat angles C4'-P-C4' energy: -47.871 flat angles P-C4'-P energy: -26.683 tors. eta vs tors. theta energy: -33.884 Dist. restrs. and SS energy: -117.000 (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: 392 Temperature: 0.900000 Total energy: -1071.169665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.169665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.769665 (E_RNA) where: Base-Base interactions energy: -679.738 where: short stacking energy: -278.623 Base-Backbone interact. energy: -0.945 local terms energy: -268.085856 where: bonds (distance) C4'-P energy: -55.088 bonds (distance) P-C4' energy: -51.283 flat angles C4'-P-C4' energy: -55.671 flat angles P-C4'-P energy: -32.727 tors. eta vs tors. theta energy: -73.317 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: 2, replica: 7 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -984.385107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.385107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.785107 (E_RNA) where: Base-Base interactions energy: -601.552 where: short stacking energy: -236.197 Base-Backbone interact. energy: -1.427 local terms energy: -260.806572 where: bonds (distance) C4'-P energy: -51.076 bonds (distance) P-C4' energy: -52.287 flat angles C4'-P-C4' energy: -56.483 flat angles P-C4'-P energy: -39.643 tors. eta vs tors. theta energy: -61.318 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: 3, replica: 5 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -965.804306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.804306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.404306 (E_RNA) where: Base-Base interactions energy: -561.265 where: short stacking energy: -232.522 Base-Backbone interact. energy: -1.526 local terms energy: -280.612835 where: bonds (distance) C4'-P energy: -55.949 bonds (distance) P-C4' energy: -57.144 flat angles C4'-P-C4' energy: -61.932 flat angles P-C4'-P energy: -33.717 tors. eta vs tors. theta energy: -71.871 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: 4, replica: 8 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -946.070853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.070853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.670853 (E_RNA) where: Base-Base interactions energy: -593.855 where: short stacking energy: -242.037 Base-Backbone interact. energy: -1.207 local terms energy: -228.608554 where: bonds (distance) C4'-P energy: -44.010 bonds (distance) P-C4' energy: -45.567 flat angles C4'-P-C4' energy: -49.056 flat angles P-C4'-P energy: -22.797 tors. eta vs tors. theta energy: -67.179 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: 5, replica: 2 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -961.415208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.415208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.015208 (E_RNA) where: Base-Base interactions energy: -581.033 where: short stacking energy: -245.143 Base-Backbone interact. energy: -1.496 local terms energy: -256.486700 where: bonds (distance) C4'-P energy: -37.332 bonds (distance) P-C4' energy: -50.876 flat angles C4'-P-C4' energy: -60.770 flat angles P-C4'-P energy: -39.971 tors. eta vs tors. theta energy: -67.537 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: 6, replica: 4 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -877.851260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.851260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.051260 (E_RNA) where: Base-Base interactions energy: -506.573 where: short stacking energy: -208.918 Base-Backbone interact. energy: -2.040 local terms energy: -250.438651 where: bonds (distance) C4'-P energy: -42.405 bonds (distance) P-C4' energy: -52.261 flat angles C4'-P-C4' energy: -57.156 flat angles P-C4'-P energy: -43.342 tors. eta vs tors. theta energy: -55.276 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: 3 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -833.280770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.280770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.680770 (E_RNA) where: Base-Base interactions energy: -484.790 where: short stacking energy: -189.265 Base-Backbone interact. energy: 0.448 local terms energy: -228.338829 where: bonds (distance) C4'-P energy: -34.110 bonds (distance) P-C4' energy: -56.685 flat angles C4'-P-C4' energy: -53.581 flat angles P-C4'-P energy: -26.762 tors. eta vs tors. theta energy: -57.201 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: 9 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -779.204654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.204654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.604654 (E_RNA) where: Base-Base interactions energy: -428.790 where: short stacking energy: -199.503 Base-Backbone interact. energy: 0.553 local terms energy: -230.367873 where: bonds (distance) C4'-P energy: -43.471 bonds (distance) P-C4' energy: -51.455 flat angles C4'-P-C4' energy: -54.408 flat angles P-C4'-P energy: -33.729 tors. eta vs tors. theta energy: -47.306 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: 9, replica: 6 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -803.051071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.051071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.251071 (E_RNA) where: Base-Base interactions energy: -465.824 where: short stacking energy: -167.142 Base-Backbone interact. energy: 1.995 local terms energy: -220.421995 where: bonds (distance) C4'-P energy: -41.643 bonds (distance) P-C4' energy: -43.588 flat angles C4'-P-C4' energy: -49.181 flat angles P-C4'-P energy: -34.662 tors. eta vs tors. theta energy: -51.348 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: 10, replica: 1 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -674.638937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.638937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.638937 (E_RNA) where: Base-Base interactions energy: -357.766 where: short stacking energy: -143.740 Base-Backbone interact. energy: -0.582 local terms energy: -199.291518 where: bonds (distance) C4'-P energy: -47.771 bonds (distance) P-C4' energy: -44.798 flat angles C4'-P-C4' energy: -47.191 flat angles P-C4'-P energy: -26.297 tors. eta vs tors. theta energy: -33.235 Dist. restrs. and SS energy: -117.000 (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: 393 Temperature: 0.900000 Total energy: -1079.589176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.589176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.989176 (E_RNA) where: Base-Base interactions energy: -689.133 where: short stacking energy: -275.314 Base-Backbone interact. energy: -0.000 local terms energy: -269.856272 where: bonds (distance) C4'-P energy: -54.951 bonds (distance) P-C4' energy: -51.009 flat angles C4'-P-C4' energy: -58.779 flat angles P-C4'-P energy: -35.671 tors. eta vs tors. theta energy: -69.446 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: 2, replica: 7 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -1004.153259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.153259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.753259 (E_RNA) where: Base-Base interactions energy: -608.244 where: short stacking energy: -245.539 Base-Backbone interact. energy: -0.159 local terms energy: -273.350463 where: bonds (distance) C4'-P energy: -53.909 bonds (distance) P-C4' energy: -56.822 flat angles C4'-P-C4' energy: -62.674 flat angles P-C4'-P energy: -30.423 tors. eta vs tors. theta energy: -69.523 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: 3, replica: 5 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -968.507732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.507732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.107732 (E_RNA) where: Base-Base interactions energy: -583.733 where: short stacking energy: -248.863 Base-Backbone interact. energy: -0.210 local terms energy: -262.164328 where: bonds (distance) C4'-P energy: -47.960 bonds (distance) P-C4' energy: -51.430 flat angles C4'-P-C4' energy: -51.914 flat angles P-C4'-P energy: -43.444 tors. eta vs tors. theta energy: -67.416 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: 4, replica: 8 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -943.501608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.501608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.101608 (E_RNA) where: Base-Base interactions energy: -547.388 where: short stacking energy: -220.896 Base-Backbone interact. energy: -1.040 local terms energy: -272.673273 where: bonds (distance) C4'-P energy: -55.388 bonds (distance) P-C4' energy: -53.747 flat angles C4'-P-C4' energy: -61.931 flat angles P-C4'-P energy: -35.692 tors. eta vs tors. theta energy: -65.916 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: 5, replica: 2 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -955.982793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.982793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.182793 (E_RNA) where: Base-Base interactions energy: -585.213 where: short stacking energy: -220.425 Base-Backbone interact. energy: -0.393 local terms energy: -251.577229 where: bonds (distance) C4'-P energy: -41.879 bonds (distance) P-C4' energy: -57.297 flat angles C4'-P-C4' energy: -51.812 flat angles P-C4'-P energy: -36.463 tors. eta vs tors. theta energy: -64.126 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: 6, replica: 4 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -874.715005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.715005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.115005 (E_RNA) where: Base-Base interactions energy: -514.592 where: short stacking energy: -214.380 Base-Backbone interact. energy: -0.193 local terms energy: -239.329980 where: bonds (distance) C4'-P energy: -59.705 bonds (distance) P-C4' energy: -52.258 flat angles C4'-P-C4' energy: -44.479 flat angles P-C4'-P energy: -31.527 tors. eta vs tors. theta energy: -51.362 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: 7, replica: 3 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -823.883753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.883753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.483753 (E_RNA) where: Base-Base interactions energy: -478.152 where: short stacking energy: -180.454 Base-Backbone interact. energy: 3.407 local terms energy: -226.739016 where: bonds (distance) C4'-P energy: -42.253 bonds (distance) P-C4' energy: -46.617 flat angles C4'-P-C4' energy: -53.896 flat angles P-C4'-P energy: -32.690 tors. eta vs tors. theta energy: -51.282 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: 8, replica: 6 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -839.040133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.040133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.440133 (E_RNA) where: Base-Base interactions energy: -499.581 where: short stacking energy: -213.672 Base-Backbone interact. energy: -0.916 local terms energy: -217.942433 where: bonds (distance) C4'-P energy: -36.544 bonds (distance) P-C4' energy: -44.281 flat angles C4'-P-C4' energy: -55.575 flat angles P-C4'-P energy: -30.138 tors. eta vs tors. theta energy: -51.404 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: 9, replica: 9 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -733.768291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.768291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.968291 (E_RNA) where: Base-Base interactions energy: -418.155 where: short stacking energy: -177.072 Base-Backbone interact. energy: -1.497 local terms energy: -195.316183 where: bonds (distance) C4'-P energy: -43.761 bonds (distance) P-C4' energy: -35.369 flat angles C4'-P-C4' energy: -54.393 flat angles P-C4'-P energy: -15.930 tors. eta vs tors. theta energy: -45.863 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: 10, replica: 1 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -671.731236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.731236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.131236 (E_RNA) where: Base-Base interactions energy: -368.442 where: short stacking energy: -146.707 Base-Backbone interact. energy: -1.173 local terms energy: -181.516093 where: bonds (distance) C4'-P energy: -45.609 bonds (distance) P-C4' energy: -44.159 flat angles C4'-P-C4' energy: -41.698 flat angles P-C4'-P energy: -25.493 tors. eta vs tors. theta energy: -24.557 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: 1, replica: 10 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -1097.687988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.687988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.087988 (E_RNA) where: Base-Base interactions energy: -696.371 where: short stacking energy: -269.435 Base-Backbone interact. energy: -1.220 local terms energy: -279.496784 where: bonds (distance) C4'-P energy: -55.338 bonds (distance) P-C4' energy: -53.169 flat angles C4'-P-C4' energy: -63.318 flat angles P-C4'-P energy: -36.469 tors. eta vs tors. theta energy: -71.203 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: 2, replica: 7 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -1005.104198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.104198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.704198 (E_RNA) where: Base-Base interactions energy: -600.861 where: short stacking energy: -243.146 Base-Backbone interact. energy: -0.590 local terms energy: -281.253171 where: bonds (distance) C4'-P energy: -50.695 bonds (distance) P-C4' energy: -52.050 flat angles C4'-P-C4' energy: -57.202 flat angles P-C4'-P energy: -49.730 tors. eta vs tors. theta energy: -71.576 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: 3, replica: 5 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -983.907880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.907880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.507880 (E_RNA) where: Base-Base interactions energy: -589.598 where: short stacking energy: -244.745 Base-Backbone interact. energy: -2.775 local terms energy: -269.134703 where: bonds (distance) C4'-P energy: -52.676 bonds (distance) P-C4' energy: -47.653 flat angles C4'-P-C4' energy: -59.855 flat angles P-C4'-P energy: -37.045 tors. eta vs tors. theta energy: -71.906 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: 4, replica: 8 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -946.985631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.985631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.385631 (E_RNA) where: Base-Base interactions energy: -569.772 where: short stacking energy: -235.221 Base-Backbone interact. energy: -1.290 local terms energy: -255.323953 where: bonds (distance) C4'-P energy: -45.475 bonds (distance) P-C4' energy: -51.257 flat angles C4'-P-C4' energy: -50.629 flat angles P-C4'-P energy: -34.341 tors. eta vs tors. theta energy: -73.622 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: 5, replica: 2 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -954.477654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.477654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.677654 (E_RNA) where: Base-Base interactions energy: -578.598 where: short stacking energy: -246.683 Base-Backbone interact. energy: -2.268 local terms energy: -254.811980 where: bonds (distance) C4'-P energy: -52.323 bonds (distance) P-C4' energy: -54.989 flat angles C4'-P-C4' energy: -43.348 flat angles P-C4'-P energy: -35.473 tors. eta vs tors. theta energy: -68.680 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: 6, replica: 4 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -890.158705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.158705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.958705 (E_RNA) where: Base-Base interactions energy: -531.663 where: short stacking energy: -219.071 Base-Backbone interact. energy: 0.117 local terms energy: -243.413179 where: bonds (distance) C4'-P energy: -42.698 bonds (distance) P-C4' energy: -45.566 flat angles C4'-P-C4' energy: -55.204 flat angles P-C4'-P energy: -40.760 tors. eta vs tors. theta energy: -59.186 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: 3 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -833.669260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.669260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.069260 (E_RNA) where: Base-Base interactions energy: -509.558 where: short stacking energy: -207.462 Base-Backbone interact. energy: 1.403 local terms energy: -204.914880 where: bonds (distance) C4'-P energy: -41.097 bonds (distance) P-C4' energy: -48.013 flat angles C4'-P-C4' energy: -40.304 flat angles P-C4'-P energy: -30.529 tors. eta vs tors. theta energy: -44.972 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: 6 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -726.842195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.842195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.242195 (E_RNA) where: Base-Base interactions energy: -409.683 where: short stacking energy: -174.245 Base-Backbone interact. energy: 2.575 local terms energy: -208.134230 where: bonds (distance) C4'-P energy: -39.881 bonds (distance) P-C4' energy: -49.297 flat angles C4'-P-C4' energy: -49.696 flat angles P-C4'-P energy: -26.291 tors. eta vs tors. theta energy: -42.969 Dist. restrs. and SS energy: -111.600 (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: 394 Temperature: 1.300000 Total energy: -742.181186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.181186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.181186 (E_RNA) where: Base-Base interactions energy: -423.047 where: short stacking energy: -172.852 Base-Backbone interact. energy: -1.375 local terms energy: -200.759996 where: bonds (distance) C4'-P energy: -40.789 bonds (distance) P-C4' energy: -42.940 flat angles C4'-P-C4' energy: -46.156 flat angles P-C4'-P energy: -29.397 tors. eta vs tors. theta energy: -41.478 Dist. restrs. and SS energy: -117.000 (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: 394 Temperature: 1.350000 Total energy: -668.085098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.085098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.885098 (E_RNA) where: Base-Base interactions energy: -369.145 where: short stacking energy: -158.401 Base-Backbone interact. energy: 1.304 local terms energy: -185.044042 where: bonds (distance) C4'-P energy: -38.763 bonds (distance) P-C4' energy: -44.793 flat angles C4'-P-C4' energy: -42.355 flat angles P-C4'-P energy: -25.594 tors. eta vs tors. theta energy: -33.540 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: 10 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -1082.050860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.050860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.450860 (E_RNA) where: Base-Base interactions energy: -695.252 where: short stacking energy: -252.435 Base-Backbone interact. energy: 0.784 local terms energy: -266.982579 where: bonds (distance) C4'-P energy: -51.209 bonds (distance) P-C4' energy: -53.905 flat angles C4'-P-C4' energy: -57.745 flat angles P-C4'-P energy: -34.583 tors. eta vs tors. theta energy: -69.542 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: 2, replica: 5 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -1008.041226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.041226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.641226 (E_RNA) where: Base-Base interactions energy: -588.974 where: short stacking energy: -226.825 Base-Backbone interact. energy: 1.723 local terms energy: -298.390135 where: bonds (distance) C4'-P energy: -58.076 bonds (distance) P-C4' energy: -57.443 flat angles C4'-P-C4' energy: -57.192 flat angles P-C4'-P energy: -50.064 tors. eta vs tors. theta energy: -75.615 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: 3, replica: 7 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -988.626540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.626540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.226540 (E_RNA) where: Base-Base interactions energy: -613.710 where: short stacking energy: -257.154 Base-Backbone interact. energy: -0.242 local terms energy: -252.274115 where: bonds (distance) C4'-P energy: -46.140 bonds (distance) P-C4' energy: -51.155 flat angles C4'-P-C4' energy: -57.275 flat angles P-C4'-P energy: -33.063 tors. eta vs tors. theta energy: -64.640 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: 4, replica: 8 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -945.659283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.659283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.059283 (E_RNA) where: Base-Base interactions energy: -554.786 where: short stacking energy: -224.642 Base-Backbone interact. energy: -0.034 local terms energy: -270.239899 where: bonds (distance) C4'-P energy: -50.010 bonds (distance) P-C4' energy: -59.809 flat angles C4'-P-C4' energy: -58.725 flat angles P-C4'-P energy: -34.118 tors. eta vs tors. theta energy: -67.577 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: 5, replica: 2 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -945.938069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.938069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.538069 (E_RNA) where: Base-Base interactions energy: -581.817 where: short stacking energy: -240.691 Base-Backbone interact. energy: 0.577 local terms energy: -242.297813 where: bonds (distance) C4'-P energy: -44.235 bonds (distance) P-C4' energy: -47.099 flat angles C4'-P-C4' energy: -63.825 flat angles P-C4'-P energy: -22.761 tors. eta vs tors. theta energy: -64.378 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: 6, replica: 4 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -871.233496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.233496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.833496 (E_RNA) where: Base-Base interactions energy: -516.671 where: short stacking energy: -219.971 Base-Backbone interact. energy: -0.910 local terms energy: -240.253030 where: bonds (distance) C4'-P energy: -39.290 bonds (distance) P-C4' energy: -51.560 flat angles C4'-P-C4' energy: -57.593 flat angles P-C4'-P energy: -34.036 tors. eta vs tors. theta energy: -57.774 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: 7, replica: 3 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -856.494245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.494245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.894245 (E_RNA) where: Base-Base interactions energy: -489.075 where: short stacking energy: -185.220 Base-Backbone interact. energy: 1.424 local terms energy: -248.243257 where: bonds (distance) C4'-P energy: -53.994 bonds (distance) P-C4' energy: -55.127 flat angles C4'-P-C4' energy: -49.782 flat angles P-C4'-P energy: -41.306 tors. eta vs tors. theta energy: -48.034 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: 6 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -755.907505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.907505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.107505 (E_RNA) where: Base-Base interactions energy: -439.519 where: short stacking energy: -188.664 Base-Backbone interact. energy: -1.070 local terms energy: -196.518906 where: bonds (distance) C4'-P energy: -38.677 bonds (distance) P-C4' energy: -36.910 flat angles C4'-P-C4' energy: -48.453 flat angles P-C4'-P energy: -29.785 tors. eta vs tors. theta energy: -42.693 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: 9, replica: 9 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -725.256548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.256548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.656548 (E_RNA) where: Base-Base interactions energy: -411.003 where: short stacking energy: -165.886 Base-Backbone interact. energy: -0.277 local terms energy: -193.376547 where: bonds (distance) C4'-P energy: -41.162 bonds (distance) P-C4' energy: -37.844 flat angles C4'-P-C4' energy: -45.934 flat angles P-C4'-P energy: -27.809 tors. eta vs tors. theta energy: -40.627 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: 10, replica: 1 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -680.883504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.883504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.083504 (E_RNA) where: Base-Base interactions energy: -364.675 where: short stacking energy: -165.812 Base-Backbone interact. energy: -0.481 local terms energy: -196.927491 where: bonds (distance) C4'-P energy: -39.390 bonds (distance) P-C4' energy: -47.075 flat angles C4'-P-C4' energy: -48.958 flat angles P-C4'-P energy: -26.441 tors. eta vs tors. theta energy: -35.063 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: 1, replica: 10 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -1065.507518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.507518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.907518 (E_RNA) where: Base-Base interactions energy: -676.630 where: short stacking energy: -270.513 Base-Backbone interact. energy: -0.454 local terms energy: -267.823933 where: bonds (distance) C4'-P energy: -46.747 bonds (distance) P-C4' energy: -56.758 flat angles C4'-P-C4' energy: -59.431 flat angles P-C4'-P energy: -37.386 tors. eta vs tors. theta energy: -67.501 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: 2, replica: 5 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -1018.031204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.031204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.231204 (E_RNA) where: Base-Base interactions energy: -608.858 where: short stacking energy: -241.458 Base-Backbone interact. energy: -3.345 local terms energy: -287.028438 where: bonds (distance) C4'-P energy: -55.356 bonds (distance) P-C4' energy: -59.474 flat angles C4'-P-C4' energy: -61.420 flat angles P-C4'-P energy: -38.223 tors. eta vs tors. theta energy: -72.555 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: 3, replica: 7 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -994.456288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.456288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.056288 (E_RNA) where: Base-Base interactions energy: -596.914 where: short stacking energy: -244.980 Base-Backbone interact. energy: -1.036 local terms energy: -274.106597 where: bonds (distance) C4'-P energy: -55.501 bonds (distance) P-C4' energy: -56.000 flat angles C4'-P-C4' energy: -59.237 flat angles P-C4'-P energy: -34.955 tors. eta vs tors. theta energy: -68.413 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: 4, replica: 8 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -962.019155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.019155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.619155 (E_RNA) where: Base-Base interactions energy: -593.645 where: short stacking energy: -242.803 Base-Backbone interact. energy: -0.503 local terms energy: -245.470671 where: bonds (distance) C4'-P energy: -40.836 bonds (distance) P-C4' energy: -49.293 flat angles C4'-P-C4' energy: -53.063 flat angles P-C4'-P energy: -33.645 tors. eta vs tors. theta energy: -68.633 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: 5, replica: 4 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -911.086318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.086318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.486318 (E_RNA) where: Base-Base interactions energy: -552.108 where: short stacking energy: -227.106 Base-Backbone interact. energy: -1.863 local terms energy: -236.515201 where: bonds (distance) C4'-P energy: -43.133 bonds (distance) P-C4' energy: -46.641 flat angles C4'-P-C4' energy: -53.554 flat angles P-C4'-P energy: -30.814 tors. eta vs tors. theta energy: -62.373 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: 6, replica: 2 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -927.378699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.378699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.578699 (E_RNA) where: Base-Base interactions energy: -567.849 where: short stacking energy: -218.425 Base-Backbone interact. energy: -0.875 local terms energy: -239.855301 where: bonds (distance) C4'-P energy: -42.137 bonds (distance) P-C4' energy: -44.455 flat angles C4'-P-C4' energy: -56.788 flat angles P-C4'-P energy: -36.949 tors. eta vs tors. theta energy: -59.526 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: 3 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -843.938244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.938244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.938244 (E_RNA) where: Base-Base interactions energy: -508.595 where: short stacking energy: -215.980 Base-Backbone interact. energy: 1.091 local terms energy: -219.433848 where: bonds (distance) C4'-P energy: -39.149 bonds (distance) P-C4' energy: -48.156 flat angles C4'-P-C4' energy: -40.755 flat angles P-C4'-P energy: -35.961 tors. eta vs tors. theta energy: -55.412 Dist. restrs. and SS energy: -117.000 (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: 396 Temperature: 1.250000 Total energy: -714.069146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.069146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.469146 (E_RNA) where: Base-Base interactions energy: -386.641 where: short stacking energy: -160.414 Base-Backbone interact. energy: 0.001 local terms energy: -206.829998 where: bonds (distance) C4'-P energy: -48.896 bonds (distance) P-C4' energy: -48.922 flat angles C4'-P-C4' energy: -46.838 flat angles P-C4'-P energy: -33.258 tors. eta vs tors. theta energy: -28.915 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: 9, replica: 9 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -730.833060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.833060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.833060 (E_RNA) where: Base-Base interactions energy: -417.767 where: short stacking energy: -166.304 Base-Backbone interact. energy: -3.027 local terms energy: -193.038891 where: bonds (distance) C4'-P energy: -45.577 bonds (distance) P-C4' energy: -32.642 flat angles C4'-P-C4' energy: -52.306 flat angles P-C4'-P energy: -24.948 tors. eta vs tors. theta energy: -37.566 Dist. restrs. and SS energy: -117.000 (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: 396 Temperature: 1.350000 Total energy: -671.583095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.583095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.583095 (E_RNA) where: Base-Base interactions energy: -382.618 where: short stacking energy: -158.609 Base-Backbone interact. energy: 2.595 local terms energy: -174.560340 where: bonds (distance) C4'-P energy: -38.864 bonds (distance) P-C4' energy: -42.921 flat angles C4'-P-C4' energy: -43.788 flat angles P-C4'-P energy: -28.110 tors. eta vs tors. theta energy: -20.877 Dist. restrs. and SS energy: -117.000 (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: 397 Temperature: 0.900000 Total energy: -1087.781036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.781036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.181036 (E_RNA) where: Base-Base interactions energy: -671.880 where: short stacking energy: -260.465 Base-Backbone interact. energy: -1.424 local terms energy: -293.876661 where: bonds (distance) C4'-P energy: -56.968 bonds (distance) P-C4' energy: -60.871 flat angles C4'-P-C4' energy: -61.333 flat angles P-C4'-P energy: -46.303 tors. eta vs tors. theta energy: -68.402 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: 2, replica: 7 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -1009.071021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.071021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.671021 (E_RNA) where: Base-Base interactions energy: -614.610 where: short stacking energy: -257.498 Base-Backbone interact. energy: -1.080 local terms energy: -270.980555 where: bonds (distance) C4'-P energy: -50.773 bonds (distance) P-C4' energy: -51.263 flat angles C4'-P-C4' energy: -65.898 flat angles P-C4'-P energy: -36.693 tors. eta vs tors. theta energy: -66.354 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: 3, replica: 5 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -999.073534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.073534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.473534 (E_RNA) where: Base-Base interactions energy: -599.129 where: short stacking energy: -248.842 Base-Backbone interact. energy: -0.916 local terms energy: -278.427796 where: bonds (distance) C4'-P energy: -55.720 bonds (distance) P-C4' energy: -41.511 flat angles C4'-P-C4' energy: -60.371 flat angles P-C4'-P energy: -51.059 tors. eta vs tors. theta energy: -69.768 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: 4, replica: 8 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -957.386368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.386368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.386368 (E_RNA) where: Base-Base interactions energy: -572.036 where: short stacking energy: -226.113 Base-Backbone interact. energy: -2.474 local terms energy: -265.875985 where: bonds (distance) C4'-P energy: -55.571 bonds (distance) P-C4' energy: -50.457 flat angles C4'-P-C4' energy: -60.674 flat angles P-C4'-P energy: -36.995 tors. eta vs tors. theta energy: -62.179 Dist. restrs. and SS energy: -117.000 (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: 397 Temperature: 1.100000 Total energy: -939.023359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.023359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.223359 (E_RNA) where: Base-Base interactions energy: -564.160 where: short stacking energy: -221.984 Base-Backbone interact. energy: -0.728 local terms energy: -255.335327 where: bonds (distance) C4'-P energy: -48.886 bonds (distance) P-C4' energy: -49.807 flat angles C4'-P-C4' energy: -53.791 flat angles P-C4'-P energy: -36.545 tors. eta vs tors. theta energy: -66.307 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: 6, replica: 2 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -935.672653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.672653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.272653 (E_RNA) where: Base-Base interactions energy: -560.289 where: short stacking energy: -237.830 Base-Backbone interact. energy: -1.291 local terms energy: -251.692833 where: bonds (distance) C4'-P energy: -53.949 bonds (distance) P-C4' energy: -42.406 flat angles C4'-P-C4' energy: -52.871 flat angles P-C4'-P energy: -43.158 tors. eta vs tors. theta energy: -59.309 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: 7, replica: 3 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -838.760842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.760842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.960842 (E_RNA) where: Base-Base interactions energy: -496.675 where: short stacking energy: -198.468 Base-Backbone interact. energy: 3.760 local terms energy: -227.046441 where: bonds (distance) C4'-P energy: -42.242 bonds (distance) P-C4' energy: -47.244 flat angles C4'-P-C4' energy: -52.608 flat angles P-C4'-P energy: -37.159 tors. eta vs tors. theta energy: -47.794 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: 9 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -771.546560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.546560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.546560 (E_RNA) where: Base-Base interactions energy: -440.586 where: short stacking energy: -185.876 Base-Backbone interact. energy: -1.097 local terms energy: -212.864123 where: bonds (distance) C4'-P energy: -49.478 bonds (distance) P-C4' energy: -39.194 flat angles C4'-P-C4' energy: -47.165 flat angles P-C4'-P energy: -27.192 tors. eta vs tors. theta energy: -49.836 Dist. restrs. and SS energy: -117.000 (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: -718.430929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.430929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.430929 (E_RNA) where: Base-Base interactions energy: -400.621 where: short stacking energy: -167.236 Base-Backbone interact. energy: -1.159 local terms energy: -199.651017 where: bonds (distance) C4'-P energy: -46.880 bonds (distance) P-C4' energy: -37.512 flat angles C4'-P-C4' energy: -48.788 flat angles P-C4'-P energy: -28.598 tors. eta vs tors. theta energy: -37.873 Dist. restrs. and SS energy: -117.000 (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: 397 Temperature: 1.350000 Total energy: -642.462271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.462271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.662271 (E_RNA) where: Base-Base interactions energy: -347.669 where: short stacking energy: -129.504 Base-Backbone interact. energy: -2.406 local terms energy: -173.587687 where: bonds (distance) C4'-P energy: -44.493 bonds (distance) P-C4' energy: -45.616 flat angles C4'-P-C4' energy: -37.991 flat angles P-C4'-P energy: -26.189 tors. eta vs tors. theta energy: -19.298 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: 1, replica: 10 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -1075.318249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.318249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.918249 (E_RNA) where: Base-Base interactions energy: -682.838 where: short stacking energy: -273.415 Base-Backbone interact. energy: 2.975 local terms energy: -273.055506 where: bonds (distance) C4'-P energy: -48.462 bonds (distance) P-C4' energy: -49.302 flat angles C4'-P-C4' energy: -63.973 flat angles P-C4'-P energy: -44.583 tors. eta vs tors. theta energy: -66.737 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: 2, replica: 7 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -1018.359091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.359091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.759091 (E_RNA) where: Base-Base interactions energy: -617.751 where: short stacking energy: -265.811 Base-Backbone interact. energy: 0.165 local terms energy: -280.173488 where: bonds (distance) C4'-P energy: -52.329 bonds (distance) P-C4' energy: -53.548 flat angles C4'-P-C4' energy: -58.537 flat angles P-C4'-P energy: -41.420 tors. eta vs tors. theta energy: -74.339 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: 3, replica: 5 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -998.415048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.415048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.615048 (E_RNA) where: Base-Base interactions energy: -630.945 where: short stacking energy: -236.230 Base-Backbone interact. energy: -1.638 local terms energy: -247.031744 where: bonds (distance) C4'-P energy: -44.272 bonds (distance) P-C4' energy: -35.595 flat angles C4'-P-C4' energy: -53.887 flat angles P-C4'-P energy: -45.892 tors. eta vs tors. theta energy: -67.387 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: 4, replica: 8 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -967.361269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.361269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.961269 (E_RNA) where: Base-Base interactions energy: -569.436 where: short stacking energy: -227.746 Base-Backbone interact. energy: -2.414 local terms energy: -273.111010 where: bonds (distance) C4'-P energy: -56.055 bonds (distance) P-C4' energy: -54.787 flat angles C4'-P-C4' energy: -50.935 flat angles P-C4'-P energy: -42.019 tors. eta vs tors. theta energy: -69.315 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: 5, replica: 2 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -946.668014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.668014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.068014 (E_RNA) where: Base-Base interactions energy: -566.776 where: short stacking energy: -217.627 Base-Backbone interact. energy: 1.998 local terms energy: -261.289456 where: bonds (distance) C4'-P energy: -53.238 bonds (distance) P-C4' energy: -58.162 flat angles C4'-P-C4' energy: -52.357 flat angles P-C4'-P energy: -34.886 tors. eta vs tors. theta energy: -62.647 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: 6, replica: 4 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -902.385490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.385490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.185490 (E_RNA) where: Base-Base interactions energy: -547.075 where: short stacking energy: -229.104 Base-Backbone interact. energy: 1.549 local terms energy: -241.658919 where: bonds (distance) C4'-P energy: -39.092 bonds (distance) P-C4' energy: -47.161 flat angles C4'-P-C4' energy: -58.415 flat angles P-C4'-P energy: -30.567 tors. eta vs tors. theta energy: -66.424 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: 3 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -846.898748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.898748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.498748 (E_RNA) where: Base-Base interactions energy: -507.518 where: short stacking energy: -197.792 Base-Backbone interact. energy: 1.843 local terms energy: -218.823734 where: bonds (distance) C4'-P energy: -39.745 bonds (distance) P-C4' energy: -43.959 flat angles C4'-P-C4' energy: -52.347 flat angles P-C4'-P energy: -34.082 tors. eta vs tors. theta energy: -48.690 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: 8, replica: 9 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -768.672526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.672526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.472526 (E_RNA) where: Base-Base interactions energy: -438.788 where: short stacking energy: -171.206 Base-Backbone interact. energy: -1.949 local terms energy: -212.735216 where: bonds (distance) C4'-P energy: -41.629 bonds (distance) P-C4' energy: -53.417 flat angles C4'-P-C4' energy: -46.256 flat angles P-C4'-P energy: -30.701 tors. eta vs tors. theta energy: -40.733 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: 1 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -646.187277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.187277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.987277 (E_RNA) where: Base-Base interactions energy: -339.386 where: short stacking energy: -145.619 Base-Backbone interact. energy: -1.102 local terms energy: -190.499060 where: bonds (distance) C4'-P energy: -40.353 bonds (distance) P-C4' energy: -59.979 flat angles C4'-P-C4' energy: -40.742 flat angles P-C4'-P energy: -26.925 tors. eta vs tors. theta energy: -22.501 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: 10, replica: 6 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -692.298687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.298687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.098687 (E_RNA) where: Base-Base interactions energy: -391.167 where: short stacking energy: -177.707 Base-Backbone interact. energy: -0.025 local terms energy: -185.905794 where: bonds (distance) C4'-P energy: -30.188 bonds (distance) P-C4' energy: -52.025 flat angles C4'-P-C4' energy: -50.296 flat angles P-C4'-P energy: -24.796 tors. eta vs tors. theta energy: -28.600 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: 10 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -1065.448424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.448424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.048424 (E_RNA) where: Base-Base interactions energy: -660.279 where: short stacking energy: -259.305 Base-Backbone interact. energy: -2.791 local terms energy: -279.978413 where: bonds (distance) C4'-P energy: -55.742 bonds (distance) P-C4' energy: -59.851 flat angles C4'-P-C4' energy: -56.071 flat angles P-C4'-P energy: -42.108 tors. eta vs tors. theta energy: -66.205 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: 2, replica: 7 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -1015.237007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.237007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.837007 (E_RNA) where: Base-Base interactions energy: -618.346 where: short stacking energy: -258.890 Base-Backbone interact. energy: -1.988 local terms energy: -272.502797 where: bonds (distance) C4'-P energy: -55.280 bonds (distance) P-C4' energy: -46.892 flat angles C4'-P-C4' energy: -60.847 flat angles P-C4'-P energy: -41.076 tors. eta vs tors. theta energy: -68.407 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: 3, replica: 5 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -957.629900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.629900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.229900 (E_RNA) where: Base-Base interactions energy: -589.051 where: short stacking energy: -222.343 Base-Backbone interact. energy: -0.648 local terms energy: -245.531368 where: bonds (distance) C4'-P energy: -48.919 bonds (distance) P-C4' energy: -45.966 flat angles C4'-P-C4' energy: -44.542 flat angles P-C4'-P energy: -40.288 tors. eta vs tors. theta energy: -65.817 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: 4, replica: 8 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -958.390864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.390864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.790864 (E_RNA) where: Base-Base interactions energy: -569.380 where: short stacking energy: -233.453 Base-Backbone interact. energy: -0.938 local terms energy: -267.473514 where: bonds (distance) C4'-P energy: -52.579 bonds (distance) P-C4' energy: -48.016 flat angles C4'-P-C4' energy: -54.513 flat angles P-C4'-P energy: -43.300 tors. eta vs tors. theta energy: -69.066 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: 5, replica: 2 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -939.819362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.819362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.019362 (E_RNA) where: Base-Base interactions energy: -566.679 where: short stacking energy: -220.242 Base-Backbone interact. energy: -3.341 local terms energy: -250.999204 where: bonds (distance) C4'-P energy: -57.945 bonds (distance) P-C4' energy: -45.179 flat angles C4'-P-C4' energy: -57.164 flat angles P-C4'-P energy: -31.673 tors. eta vs tors. theta energy: -59.039 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: 6, replica: 3 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -905.756807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.756807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.356807 (E_RNA) where: Base-Base interactions energy: -553.615 where: short stacking energy: -227.054 Base-Backbone interact. energy: -0.153 local terms energy: -229.588883 where: bonds (distance) C4'-P energy: -44.355 bonds (distance) P-C4' energy: -44.289 flat angles C4'-P-C4' energy: -49.231 flat angles P-C4'-P energy: -31.808 tors. eta vs tors. theta energy: -59.906 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: 7, replica: 4 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -884.062695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.062695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.462695 (E_RNA) where: Base-Base interactions energy: -529.028 where: short stacking energy: -215.765 Base-Backbone interact. energy: 0.634 local terms energy: -235.069012 where: bonds (distance) C4'-P energy: -53.700 bonds (distance) P-C4' energy: -44.037 flat angles C4'-P-C4' energy: -52.436 flat angles P-C4'-P energy: -36.359 tors. eta vs tors. theta energy: -48.536 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: 9 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -758.191830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.191830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.591830 (E_RNA) where: Base-Base interactions energy: -422.293 where: short stacking energy: -161.759 Base-Backbone interact. energy: -0.364 local terms energy: -214.935145 where: bonds (distance) C4'-P energy: -47.883 bonds (distance) P-C4' energy: -48.499 flat angles C4'-P-C4' energy: -44.743 flat angles P-C4'-P energy: -35.660 tors. eta vs tors. theta energy: -38.150 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: 9, replica: 1 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -648.115744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.115744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.715744 (E_RNA) where: Base-Base interactions energy: -347.433 where: short stacking energy: -132.947 Base-Backbone interact. energy: -0.539 local terms energy: -186.744022 where: bonds (distance) C4'-P energy: -55.312 bonds (distance) P-C4' energy: -44.871 flat angles C4'-P-C4' energy: -38.149 flat angles P-C4'-P energy: -30.428 tors. eta vs tors. theta energy: -17.985 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: 10, replica: 6 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -662.525842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.525842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.925842 (E_RNA) where: Base-Base interactions energy: -353.378 where: short stacking energy: -137.704 Base-Backbone interact. energy: 0.122 local terms energy: -188.669780 where: bonds (distance) C4'-P energy: -41.498 bonds (distance) P-C4' energy: -48.994 flat angles C4'-P-C4' energy: -37.129 flat angles P-C4'-P energy: -35.526 tors. eta vs tors. theta energy: -25.523 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: 1, replica: 10 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -1071.750073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.750073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.150073 (E_RNA) where: Base-Base interactions energy: -676.975 where: short stacking energy: -249.649 Base-Backbone interact. energy: -1.571 local terms energy: -272.603582 where: bonds (distance) C4'-P energy: -53.613 bonds (distance) P-C4' energy: -55.725 flat angles C4'-P-C4' energy: -55.512 flat angles P-C4'-P energy: -41.885 tors. eta vs tors. theta energy: -65.869 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: 2, replica: 7 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -1000.890363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.890363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.090363 (E_RNA) where: Base-Base interactions energy: -599.841 where: short stacking energy: -258.079 Base-Backbone interact. energy: -2.767 local terms energy: -279.482361 where: bonds (distance) C4'-P energy: -59.500 bonds (distance) P-C4' energy: -54.194 flat angles C4'-P-C4' energy: -56.839 flat angles P-C4'-P energy: -35.658 tors. eta vs tors. theta energy: -73.291 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: 3, replica: 5 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -965.293975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.293975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.493975 (E_RNA) where: Base-Base interactions energy: -589.008 where: short stacking energy: -232.562 Base-Backbone interact. energy: -1.279 local terms energy: -256.206537 where: bonds (distance) C4'-P energy: -57.523 bonds (distance) P-C4' energy: -54.818 flat angles C4'-P-C4' energy: -42.575 flat angles P-C4'-P energy: -34.809 tors. eta vs tors. theta energy: -66.483 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: 4, replica: 8 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -987.508630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.508630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.108630 (E_RNA) where: Base-Base interactions energy: -596.752 where: short stacking energy: -239.554 Base-Backbone interact. energy: -0.444 local terms energy: -267.913124 where: bonds (distance) C4'-P energy: -47.465 bonds (distance) P-C4' energy: -50.527 flat angles C4'-P-C4' energy: -59.014 flat angles P-C4'-P energy: -34.568 tors. eta vs tors. theta energy: -76.339 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: 5, replica: 2 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -933.753918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.753918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.153918 (E_RNA) where: Base-Base interactions energy: -579.432 where: short stacking energy: -222.430 Base-Backbone interact. energy: -1.525 local terms energy: -232.196891 where: bonds (distance) C4'-P energy: -42.636 bonds (distance) P-C4' energy: -48.689 flat angles C4'-P-C4' energy: -54.405 flat angles P-C4'-P energy: -27.171 tors. eta vs tors. theta energy: -59.295 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: 6, replica: 3 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -905.636951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.636951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.236951 (E_RNA) where: Base-Base interactions energy: -541.337 where: short stacking energy: -216.764 Base-Backbone interact. energy: -0.823 local terms energy: -250.076681 where: bonds (distance) C4'-P energy: -46.978 bonds (distance) P-C4' energy: -50.616 flat angles C4'-P-C4' energy: -56.816 flat angles P-C4'-P energy: -33.189 tors. eta vs tors. theta energy: -62.477 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: 7, replica: 9 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -800.987956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.987956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.587956 (E_RNA) where: Base-Base interactions energy: -445.145 where: short stacking energy: -182.729 Base-Backbone interact. energy: -0.316 local terms energy: -233.127479 where: bonds (distance) C4'-P energy: -46.997 bonds (distance) P-C4' energy: -57.929 flat angles C4'-P-C4' energy: -50.946 flat angles P-C4'-P energy: -32.934 tors. eta vs tors. theta energy: -44.321 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: 8, replica: 4 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -849.612106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.612106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.812106 (E_RNA) where: Base-Base interactions energy: -511.845 where: short stacking energy: -197.092 Base-Backbone interact. energy: -0.143 local terms energy: -218.824033 where: bonds (distance) C4'-P energy: -39.729 bonds (distance) P-C4' energy: -45.079 flat angles C4'-P-C4' energy: -47.679 flat angles P-C4'-P energy: -32.197 tors. eta vs tors. theta energy: -54.141 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: 9, replica: 6 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -660.263373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.263373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.663373 (E_RNA) where: Base-Base interactions energy: -363.662 where: short stacking energy: -147.237 Base-Backbone interact. energy: 2.229 local terms energy: -178.230085 where: bonds (distance) C4'-P energy: -47.246 bonds (distance) P-C4' energy: -41.974 flat angles C4'-P-C4' energy: -43.166 flat angles P-C4'-P energy: -30.074 tors. eta vs tors. theta energy: -15.770 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: 10, replica: 1 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -663.790973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.790973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.990973 (E_RNA) where: Base-Base interactions energy: -379.189 where: short stacking energy: -136.159 Base-Backbone interact. energy: 0.335 local terms energy: -166.137350 where: bonds (distance) C4'-P energy: -43.270 bonds (distance) P-C4' energy: -40.962 flat angles C4'-P-C4' energy: -33.236 flat angles P-C4'-P energy: -30.263 tors. eta vs tors. theta energy: -18.406 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: 1, replica: 10 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -1068.526310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.526310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.126310 (E_RNA) where: Base-Base interactions energy: -674.183 where: short stacking energy: -254.311 Base-Backbone interact. energy: -1.583 local terms energy: -270.360594 where: bonds (distance) C4'-P energy: -46.912 bonds (distance) P-C4' energy: -60.329 flat angles C4'-P-C4' energy: -55.854 flat angles P-C4'-P energy: -42.405 tors. eta vs tors. theta energy: -64.861 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: 2, replica: 7 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -998.942119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.942119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.542119 (E_RNA) where: Base-Base interactions energy: -592.281 where: short stacking energy: -255.664 Base-Backbone interact. energy: -2.466 local terms energy: -281.795260 where: bonds (distance) C4'-P energy: -57.281 bonds (distance) P-C4' energy: -63.078 flat angles C4'-P-C4' energy: -48.482 flat angles P-C4'-P energy: -39.940 tors. eta vs tors. theta energy: -73.013 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: 3, replica: 5 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -961.703573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.703573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.303573 (E_RNA) where: Base-Base interactions energy: -571.465 where: short stacking energy: -234.085 Base-Backbone interact. energy: -1.164 local terms energy: -266.674688 where: bonds (distance) C4'-P energy: -56.692 bonds (distance) P-C4' energy: -53.742 flat angles C4'-P-C4' energy: -54.885 flat angles P-C4'-P energy: -36.647 tors. eta vs tors. theta energy: -64.709 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: 4, replica: 8 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -1007.248804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.248804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.848804 (E_RNA) where: Base-Base interactions energy: -604.945 where: short stacking energy: -233.826 Base-Backbone interact. energy: -2.296 local terms energy: -277.608345 where: bonds (distance) C4'-P energy: -59.668 bonds (distance) P-C4' energy: -57.014 flat angles C4'-P-C4' energy: -56.126 flat angles P-C4'-P energy: -37.330 tors. eta vs tors. theta energy: -67.471 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: 5, replica: 2 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -954.822172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.822172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.022172 (E_RNA) where: Base-Base interactions energy: -577.633 where: short stacking energy: -228.158 Base-Backbone interact. energy: -1.037 local terms energy: -257.351939 where: bonds (distance) C4'-P energy: -53.607 bonds (distance) P-C4' energy: -53.553 flat angles C4'-P-C4' energy: -57.984 flat angles P-C4'-P energy: -34.837 tors. eta vs tors. theta energy: -57.372 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: 6, replica: 3 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -877.553515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.553515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.953515 (E_RNA) where: Base-Base interactions energy: -512.499 where: short stacking energy: -213.240 Base-Backbone interact. energy: -1.070 local terms energy: -243.384807 where: bonds (distance) C4'-P energy: -38.631 bonds (distance) P-C4' energy: -52.371 flat angles C4'-P-C4' energy: -57.623 flat angles P-C4'-P energy: -27.520 tors. eta vs tors. theta energy: -67.240 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: 7, replica: 9 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -780.774719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.774719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.974719 (E_RNA) where: Base-Base interactions energy: -443.932 where: short stacking energy: -170.316 Base-Backbone interact. energy: -1.558 local terms energy: -216.485325 where: bonds (distance) C4'-P energy: -40.461 bonds (distance) P-C4' energy: -47.969 flat angles C4'-P-C4' energy: -43.833 flat angles P-C4'-P energy: -38.076 tors. eta vs tors. theta energy: -46.146 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: 4 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -831.228848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.228848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.228848 (E_RNA) where: Base-Base interactions energy: -496.365 where: short stacking energy: -194.672 Base-Backbone interact. energy: -1.273 local terms energy: -216.590405 where: bonds (distance) C4'-P energy: -50.302 bonds (distance) P-C4' energy: -44.264 flat angles C4'-P-C4' energy: -42.183 flat angles P-C4'-P energy: -25.813 tors. eta vs tors. theta energy: -54.027 Dist. restrs. and SS energy: -117.000 (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: 401 Temperature: 1.300000 Total energy: -684.422758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.422758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.022758 (E_RNA) where: Base-Base interactions energy: -372.106 where: short stacking energy: -142.243 Base-Backbone interact. energy: -0.100 local terms energy: -189.817247 where: bonds (distance) C4'-P energy: -42.558 bonds (distance) P-C4' energy: -54.798 flat angles C4'-P-C4' energy: -49.348 flat angles P-C4'-P energy: -21.313 tors. eta vs tors. theta energy: -21.800 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: 10, replica: 1 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -657.360015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.360015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.360015 (E_RNA) where: Base-Base interactions energy: -351.675 where: short stacking energy: -142.758 Base-Backbone interact. energy: -0.243 local terms energy: -188.442224 where: bonds (distance) C4'-P energy: -47.440 bonds (distance) P-C4' energy: -52.768 flat angles C4'-P-C4' energy: -31.463 flat angles P-C4'-P energy: -33.165 tors. eta vs tors. theta energy: -23.607 Dist. restrs. and SS energy: -117.000 (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: 402 Temperature: 0.900000 Total energy: -1062.930262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.930262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.530262 (E_RNA) where: Base-Base interactions energy: -675.854 where: short stacking energy: -245.553 Base-Backbone interact. energy: -1.291 local terms energy: -263.385504 where: bonds (distance) C4'-P energy: -56.233 bonds (distance) P-C4' energy: -52.496 flat angles C4'-P-C4' energy: -61.918 flat angles P-C4'-P energy: -37.928 tors. eta vs tors. theta energy: -54.811 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: 2, replica: 7 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -996.130360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.130360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.730360 (E_RNA) where: Base-Base interactions energy: -591.916 where: short stacking energy: -257.814 Base-Backbone interact. energy: -2.472 local terms energy: -279.342748 where: bonds (distance) C4'-P energy: -55.242 bonds (distance) P-C4' energy: -49.082 flat angles C4'-P-C4' energy: -61.874 flat angles P-C4'-P energy: -37.375 tors. eta vs tors. theta energy: -75.770 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: 3, replica: 8 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -1007.143494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.143494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.543494 (E_RNA) where: Base-Base interactions energy: -615.941 where: short stacking energy: -253.954 Base-Backbone interact. energy: -2.093 local terms energy: -268.509060 where: bonds (distance) C4'-P energy: -52.648 bonds (distance) P-C4' energy: -54.010 flat angles C4'-P-C4' energy: -58.666 flat angles P-C4'-P energy: -33.158 tors. eta vs tors. theta energy: -70.028 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: 4, replica: 5 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -936.901794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.901794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.301794 (E_RNA) where: Base-Base interactions energy: -556.271 where: short stacking energy: -225.628 Base-Backbone interact. energy: -1.940 local terms energy: -258.090927 where: bonds (distance) C4'-P energy: -50.667 bonds (distance) P-C4' energy: -53.101 flat angles C4'-P-C4' energy: -54.656 flat angles P-C4'-P energy: -37.745 tors. eta vs tors. theta energy: -61.922 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: 5, replica: 2 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -955.376213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.376213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.176213 (E_RNA) where: Base-Base interactions energy: -578.448 where: short stacking energy: -238.431 Base-Backbone interact. energy: 0.503 local terms energy: -262.231395 where: bonds (distance) C4'-P energy: -46.878 bonds (distance) P-C4' energy: -47.937 flat angles C4'-P-C4' energy: -49.968 flat angles P-C4'-P energy: -47.295 tors. eta vs tors. theta energy: -70.152 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: 6, replica: 3 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -887.994707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.994707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.394707 (E_RNA) where: Base-Base interactions energy: -522.418 where: short stacking energy: -213.460 Base-Backbone interact. energy: -0.406 local terms energy: -244.571361 where: bonds (distance) C4'-P energy: -53.227 bonds (distance) P-C4' energy: -42.392 flat angles C4'-P-C4' energy: -55.933 flat angles P-C4'-P energy: -38.551 tors. eta vs tors. theta energy: -54.467 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: 7, replica: 4 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -854.342346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.342346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.942346 (E_RNA) where: Base-Base interactions energy: -494.958 where: short stacking energy: -206.549 Base-Backbone interact. energy: 0.274 local terms energy: -237.258500 where: bonds (distance) C4'-P energy: -49.804 bonds (distance) P-C4' energy: -50.115 flat angles C4'-P-C4' energy: -49.046 flat angles P-C4'-P energy: -35.556 tors. eta vs tors. theta energy: -52.738 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: 8, replica: 9 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -764.746029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.746029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.146029 (E_RNA) where: Base-Base interactions energy: -419.514 where: short stacking energy: -180.243 Base-Backbone interact. energy: -2.313 local terms energy: -222.318937 where: bonds (distance) C4'-P energy: -45.968 bonds (distance) P-C4' energy: -49.254 flat angles C4'-P-C4' energy: -48.319 flat angles P-C4'-P energy: -31.855 tors. eta vs tors. theta energy: -46.921 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: 9, replica: 6 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -728.732168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.732168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.932168 (E_RNA) where: Base-Base interactions energy: -398.410 where: short stacking energy: -155.890 Base-Backbone interact. energy: -1.487 local terms energy: -210.035515 where: bonds (distance) C4'-P energy: -52.011 bonds (distance) P-C4' energy: -50.789 flat angles C4'-P-C4' energy: -59.139 flat angles P-C4'-P energy: -29.330 tors. eta vs tors. theta energy: -18.766 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: 10, replica: 1 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -658.832341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.832341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.032341 (E_RNA) where: Base-Base interactions energy: -362.625 where: short stacking energy: -140.890 Base-Backbone interact. energy: 0.786 local terms energy: -178.193564 where: bonds (distance) C4'-P energy: -46.151 bonds (distance) P-C4' energy: -41.458 flat angles C4'-P-C4' energy: -45.311 flat angles P-C4'-P energy: -31.642 tors. eta vs tors. theta energy: -13.631 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: 1, replica: 10 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -1089.653918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.653918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.053918 (E_RNA) where: Base-Base interactions energy: -678.596 where: short stacking energy: -257.897 Base-Backbone interact. energy: -0.348 local terms energy: -290.109503 where: bonds (distance) C4'-P energy: -56.053 bonds (distance) P-C4' energy: -58.237 flat angles C4'-P-C4' energy: -63.604 flat angles P-C4'-P energy: -40.939 tors. eta vs tors. theta energy: -71.275 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: 2, replica: 8 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -1019.033726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.033726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.633726 (E_RNA) where: Base-Base interactions energy: -619.641 where: short stacking energy: -248.169 Base-Backbone interact. energy: -1.981 local terms energy: -275.012071 where: bonds (distance) C4'-P energy: -51.131 bonds (distance) P-C4' energy: -55.726 flat angles C4'-P-C4' energy: -52.790 flat angles P-C4'-P energy: -36.591 tors. eta vs tors. theta energy: -78.775 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: 3, replica: 7 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -996.944273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.944273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.344273 (E_RNA) where: Base-Base interactions energy: -602.232 where: short stacking energy: -246.615 Base-Backbone interact. energy: -2.134 local terms energy: -271.978851 where: bonds (distance) C4'-P energy: -53.738 bonds (distance) P-C4' energy: -56.183 flat angles C4'-P-C4' energy: -59.835 flat angles P-C4'-P energy: -32.825 tors. eta vs tors. theta energy: -69.397 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: 4, replica: 2 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -955.771558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.771558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.171558 (E_RNA) where: Base-Base interactions energy: -556.841 where: short stacking energy: -234.131 Base-Backbone interact. energy: -1.012 local terms energy: -277.318698 where: bonds (distance) C4'-P energy: -55.817 bonds (distance) P-C4' energy: -52.231 flat angles C4'-P-C4' energy: -58.846 flat angles P-C4'-P energy: -38.423 tors. eta vs tors. theta energy: -72.001 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: 5, replica: 5 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -963.475336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.475336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.075336 (E_RNA) where: Base-Base interactions energy: -579.385 where: short stacking energy: -238.649 Base-Backbone interact. energy: -0.223 local terms energy: -261.467972 where: bonds (distance) C4'-P energy: -56.638 bonds (distance) P-C4' energy: -48.941 flat angles C4'-P-C4' energy: -51.997 flat angles P-C4'-P energy: -39.321 tors. eta vs tors. theta energy: -64.571 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: 6, replica: 3 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -899.533863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.533863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.933863 (E_RNA) where: Base-Base interactions energy: -537.862 where: short stacking energy: -218.283 Base-Backbone interact. energy: -0.822 local terms energy: -240.250160 where: bonds (distance) C4'-P energy: -40.149 bonds (distance) P-C4' energy: -52.540 flat angles C4'-P-C4' energy: -58.763 flat angles P-C4'-P energy: -28.984 tors. eta vs tors. theta energy: -59.814 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: 7, replica: 4 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -861.420910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.420910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.420910 (E_RNA) where: Base-Base interactions energy: -530.628 where: short stacking energy: -207.220 Base-Backbone interact. energy: -1.508 local terms energy: -212.284683 where: bonds (distance) C4'-P energy: -40.845 bonds (distance) P-C4' energy: -42.228 flat angles C4'-P-C4' energy: -48.269 flat angles P-C4'-P energy: -28.464 tors. eta vs tors. theta energy: -52.478 Dist. restrs. and SS energy: -117.000 (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: 403 Temperature: 1.250000 Total energy: -792.445455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.445455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.045455 (E_RNA) where: Base-Base interactions energy: -436.960 where: short stacking energy: -183.758 Base-Backbone interact. energy: -0.409 local terms energy: -232.676331 where: bonds (distance) C4'-P energy: -47.963 bonds (distance) P-C4' energy: -50.125 flat angles C4'-P-C4' energy: -46.973 flat angles P-C4'-P energy: -32.329 tors. eta vs tors. theta energy: -55.287 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: 9, replica: 6 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -673.672105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.672105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.272105 (E_RNA) where: Base-Base interactions energy: -371.782 where: short stacking energy: -146.679 Base-Backbone interact. energy: -1.127 local terms energy: -178.363285 where: bonds (distance) C4'-P energy: -41.749 bonds (distance) P-C4' energy: -34.120 flat angles C4'-P-C4' energy: -46.365 flat angles P-C4'-P energy: -37.029 tors. eta vs tors. theta energy: -19.100 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: 10, replica: 1 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -666.428604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.428604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.428604 (E_RNA) where: Base-Base interactions energy: -362.876 where: short stacking energy: -151.287 Base-Backbone interact. energy: -0.841 local terms energy: -185.711064 where: bonds (distance) C4'-P energy: -41.949 bonds (distance) P-C4' energy: -47.869 flat angles C4'-P-C4' energy: -44.935 flat angles P-C4'-P energy: -29.563 tors. eta vs tors. theta energy: -21.395 Dist. restrs. and SS energy: -117.000 (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: 8 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -1043.602146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.602146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.202146 (E_RNA) where: Base-Base interactions energy: -627.582 where: short stacking energy: -252.436 Base-Backbone interact. energy: -2.263 local terms energy: -291.356877 where: bonds (distance) C4'-P energy: -58.633 bonds (distance) P-C4' energy: -49.212 flat angles C4'-P-C4' energy: -61.896 flat angles P-C4'-P energy: -45.014 tors. eta vs tors. theta energy: -76.602 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: 2, replica: 10 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -1054.127661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.127661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.527661 (E_RNA) where: Base-Base interactions energy: -667.343 where: short stacking energy: -245.015 Base-Backbone interact. energy: 3.867 local terms energy: -270.051690 where: bonds (distance) C4'-P energy: -50.721 bonds (distance) P-C4' energy: -60.842 flat angles C4'-P-C4' energy: -56.927 flat angles P-C4'-P energy: -40.297 tors. eta vs tors. theta energy: -61.264 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: 3, replica: 7 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -958.695965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.695965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.295965 (E_RNA) where: Base-Base interactions energy: -579.517 where: short stacking energy: -240.744 Base-Backbone interact. energy: 0.247 local terms energy: -257.025441 where: bonds (distance) C4'-P energy: -51.023 bonds (distance) P-C4' energy: -49.383 flat angles C4'-P-C4' energy: -52.381 flat angles P-C4'-P energy: -35.784 tors. eta vs tors. theta energy: -68.454 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: 4, replica: 2 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -960.449089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.449089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.449089 (E_RNA) where: Base-Base interactions energy: -577.067 where: short stacking energy: -233.479 Base-Backbone interact. energy: -3.313 local terms energy: -263.068949 where: bonds (distance) C4'-P energy: -46.217 bonds (distance) P-C4' energy: -56.554 flat angles C4'-P-C4' energy: -52.520 flat angles P-C4'-P energy: -39.877 tors. eta vs tors. theta energy: -67.901 Dist. restrs. and SS energy: -117.000 (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: 404 Temperature: 1.100000 Total energy: -910.616933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.616933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.816933 (E_RNA) where: Base-Base interactions energy: -538.688 where: short stacking energy: -210.142 Base-Backbone interact. energy: -3.413 local terms energy: -249.716029 where: bonds (distance) C4'-P energy: -53.268 bonds (distance) P-C4' energy: -55.268 flat angles C4'-P-C4' energy: -61.546 flat angles P-C4'-P energy: -26.289 tors. eta vs tors. theta energy: -53.345 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: 6, replica: 5 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -918.055778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.055778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.255778 (E_RNA) where: Base-Base interactions energy: -553.946 where: short stacking energy: -217.949 Base-Backbone interact. energy: 3.603 local terms energy: -248.912383 where: bonds (distance) C4'-P energy: -48.591 bonds (distance) P-C4' energy: -41.294 flat angles C4'-P-C4' energy: -56.981 flat angles P-C4'-P energy: -38.103 tors. eta vs tors. theta energy: -63.943 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: 4 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -850.321184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.321184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.521184 (E_RNA) where: Base-Base interactions energy: -503.445 where: short stacking energy: -219.786 Base-Backbone interact. energy: 5.185 local terms energy: -233.260974 where: bonds (distance) C4'-P energy: -50.882 bonds (distance) P-C4' energy: -40.015 flat angles C4'-P-C4' energy: -47.807 flat angles P-C4'-P energy: -30.994 tors. eta vs tors. theta energy: -63.562 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: 9 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -740.204548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.204548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.404548 (E_RNA) where: Base-Base interactions energy: -413.097 where: short stacking energy: -177.608 Base-Backbone interact. energy: -1.434 local terms energy: -206.873992 where: bonds (distance) C4'-P energy: -45.146 bonds (distance) P-C4' energy: -40.491 flat angles C4'-P-C4' energy: -54.155 flat angles P-C4'-P energy: -23.955 tors. eta vs tors. theta energy: -43.127 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: 9, replica: 1 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -683.436178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.436178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.636178 (E_RNA) where: Base-Base interactions energy: -382.903 where: short stacking energy: -141.428 Base-Backbone interact. energy: -0.956 local terms energy: -180.777430 where: bonds (distance) C4'-P energy: -40.985 bonds (distance) P-C4' energy: -43.869 flat angles C4'-P-C4' energy: -50.825 flat angles P-C4'-P energy: -21.434 tors. eta vs tors. theta energy: -23.664 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: 10, replica: 6 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -645.430574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.430574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.030574 (E_RNA) where: Base-Base interactions energy: -339.871 where: short stacking energy: -143.970 Base-Backbone interact. energy: -1.091 local terms energy: -191.068681 where: bonds (distance) C4'-P energy: -41.388 bonds (distance) P-C4' energy: -49.116 flat angles C4'-P-C4' energy: -54.161 flat angles P-C4'-P energy: -21.680 tors. eta vs tors. theta energy: -24.722 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: 1, replica: 8 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -1049.835389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.835389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.235389 (E_RNA) where: Base-Base interactions energy: -642.373 where: short stacking energy: -273.444 Base-Backbone interact. energy: -0.218 local terms energy: -286.644657 where: bonds (distance) C4'-P energy: -52.933 bonds (distance) P-C4' energy: -51.150 flat angles C4'-P-C4' energy: -58.927 flat angles P-C4'-P energy: -46.384 tors. eta vs tors. theta energy: -77.250 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: 2, replica: 10 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -1067.446199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.446199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.046199 (E_RNA) where: Base-Base interactions energy: -675.162 where: short stacking energy: -254.541 Base-Backbone interact. energy: -0.384 local terms energy: -269.500782 where: bonds (distance) C4'-P energy: -56.037 bonds (distance) P-C4' energy: -58.092 flat angles C4'-P-C4' energy: -54.808 flat angles P-C4'-P energy: -32.347 tors. eta vs tors. theta energy: -68.217 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: 3, replica: 7 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -982.189653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.189653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.589653 (E_RNA) where: Base-Base interactions energy: -583.642 where: short stacking energy: -243.080 Base-Backbone interact. energy: -1.057 local terms energy: -276.890440 where: bonds (distance) C4'-P energy: -53.660 bonds (distance) P-C4' energy: -55.611 flat angles C4'-P-C4' energy: -60.954 flat angles P-C4'-P energy: -40.840 tors. eta vs tors. theta energy: -65.825 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: 4, replica: 2 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -949.577475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.577475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.377475 (E_RNA) where: Base-Base interactions energy: -557.499 where: short stacking energy: -229.772 Base-Backbone interact. energy: -1.827 local terms energy: -275.051149 where: bonds (distance) C4'-P energy: -54.367 bonds (distance) P-C4' energy: -52.747 flat angles C4'-P-C4' energy: -60.999 flat angles P-C4'-P energy: -38.230 tors. eta vs tors. theta energy: -68.707 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: 5, replica: 3 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -938.220303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.220303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.220303 (E_RNA) where: Base-Base interactions energy: -575.247 where: short stacking energy: -227.225 Base-Backbone interact. energy: -0.478 local terms energy: -245.495957 where: bonds (distance) C4'-P energy: -47.051 bonds (distance) P-C4' energy: -51.513 flat angles C4'-P-C4' energy: -40.717 flat angles P-C4'-P energy: -40.886 tors. eta vs tors. theta energy: -65.328 Dist. restrs. and SS energy: -117.000 (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: 405 Temperature: 1.150000 Total energy: -927.282378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.282378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.682378 (E_RNA) where: Base-Base interactions energy: -550.871 where: short stacking energy: -223.101 Base-Backbone interact. energy: -1.884 local terms energy: -253.926925 where: bonds (distance) C4'-P energy: -50.737 bonds (distance) P-C4' energy: -50.028 flat angles C4'-P-C4' energy: -52.598 flat angles P-C4'-P energy: -33.952 tors. eta vs tors. theta energy: -66.612 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: 7, replica: 4 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -854.996356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.996356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.596356 (E_RNA) where: Base-Base interactions energy: -494.190 where: short stacking energy: -209.229 Base-Backbone interact. energy: -0.442 local terms energy: -237.964532 where: bonds (distance) C4'-P energy: -45.450 bonds (distance) P-C4' energy: -43.216 flat angles C4'-P-C4' energy: -55.653 flat angles P-C4'-P energy: -34.693 tors. eta vs tors. theta energy: -58.952 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: 8, replica: 9 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -745.936706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.936706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.136706 (E_RNA) where: Base-Base interactions energy: -411.134 where: short stacking energy: -179.824 Base-Backbone interact. energy: 0.229 local terms energy: -216.232234 where: bonds (distance) C4'-P energy: -47.677 bonds (distance) P-C4' energy: -50.255 flat angles C4'-P-C4' energy: -54.591 flat angles P-C4'-P energy: -19.843 tors. eta vs tors. theta energy: -43.866 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: 9, replica: 1 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -718.480855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.480855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.080855 (E_RNA) where: Base-Base interactions energy: -385.101 where: short stacking energy: -165.815 Base-Backbone interact. energy: -0.552 local terms energy: -210.427242 where: bonds (distance) C4'-P energy: -51.046 bonds (distance) P-C4' energy: -45.180 flat angles C4'-P-C4' energy: -49.101 flat angles P-C4'-P energy: -34.137 tors. eta vs tors. theta energy: -30.962 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: 10, replica: 6 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -651.844643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.844643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.244643 (E_RNA) where: Base-Base interactions energy: -362.196 where: short stacking energy: -144.527 Base-Backbone interact. energy: -1.213 local terms energy: -167.835722 where: bonds (distance) C4'-P energy: -36.162 bonds (distance) P-C4' energy: -43.749 flat angles C4'-P-C4' energy: -52.511 flat angles P-C4'-P energy: -18.730 tors. eta vs tors. theta energy: -16.683 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: 1, replica: 10 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -1062.098693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.098693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.498693 (E_RNA) where: Base-Base interactions energy: -651.835 where: short stacking energy: -260.238 Base-Backbone interact. energy: -0.702 local terms energy: -288.962047 where: bonds (distance) C4'-P energy: -60.765 bonds (distance) P-C4' energy: -51.948 flat angles C4'-P-C4' energy: -64.133 flat angles P-C4'-P energy: -43.162 tors. eta vs tors. theta energy: -68.954 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: 2, replica: 8 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -1046.094452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.094452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.694452 (E_RNA) where: Base-Base interactions energy: -638.668 where: short stacking energy: -263.208 Base-Backbone interact. energy: -0.777 local terms energy: -284.249786 where: bonds (distance) C4'-P energy: -44.053 bonds (distance) P-C4' energy: -58.606 flat angles C4'-P-C4' energy: -58.901 flat angles P-C4'-P energy: -44.671 tors. eta vs tors. theta energy: -78.019 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: 3, replica: 7 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -962.588975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.588975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.988975 (E_RNA) where: Base-Base interactions energy: -569.794 where: short stacking energy: -222.108 Base-Backbone interact. energy: -2.734 local terms energy: -269.460890 where: bonds (distance) C4'-P energy: -54.673 bonds (distance) P-C4' energy: -55.444 flat angles C4'-P-C4' energy: -56.876 flat angles P-C4'-P energy: -33.711 tors. eta vs tors. theta energy: -68.757 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: 4, replica: 2 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -933.286649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.286649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.686649 (E_RNA) where: Base-Base interactions energy: -557.079 where: short stacking energy: -223.250 Base-Backbone interact. energy: -0.443 local terms energy: -255.165318 where: bonds (distance) C4'-P energy: -48.498 bonds (distance) P-C4' energy: -43.563 flat angles C4'-P-C4' energy: -57.490 flat angles P-C4'-P energy: -41.604 tors. eta vs tors. theta energy: -64.011 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: 5, replica: 5 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -939.369199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.369199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.969199 (E_RNA) where: Base-Base interactions energy: -556.506 where: short stacking energy: -233.072 Base-Backbone interact. energy: -1.253 local terms energy: -268.209918 where: bonds (distance) C4'-P energy: -47.932 bonds (distance) P-C4' energy: -47.916 flat angles C4'-P-C4' energy: -58.173 flat angles P-C4'-P energy: -40.556 tors. eta vs tors. theta energy: -73.632 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: 6, replica: 3 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -916.744853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.744853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.944853 (E_RNA) where: Base-Base interactions energy: -559.265 where: short stacking energy: -201.617 Base-Backbone interact. energy: -0.135 local terms energy: -238.544766 where: bonds (distance) C4'-P energy: -39.580 bonds (distance) P-C4' energy: -55.622 flat angles C4'-P-C4' energy: -51.781 flat angles P-C4'-P energy: -27.315 tors. eta vs tors. theta energy: -64.246 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: 4 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -875.962224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.962224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.562224 (E_RNA) where: Base-Base interactions energy: -524.203 where: short stacking energy: -215.243 Base-Backbone interact. energy: 0.832 local terms energy: -230.191456 where: bonds (distance) C4'-P energy: -40.678 bonds (distance) P-C4' energy: -49.145 flat angles C4'-P-C4' energy: -46.069 flat angles P-C4'-P energy: -36.503 tors. eta vs tors. theta energy: -57.796 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: 8, replica: 9 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -733.844476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.844476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.044476 (E_RNA) where: Base-Base interactions energy: -432.912 where: short stacking energy: -161.621 Base-Backbone interact. energy: -0.780 local terms energy: -181.352390 where: bonds (distance) C4'-P energy: -31.091 bonds (distance) P-C4' energy: -51.828 flat angles C4'-P-C4' energy: -42.137 flat angles P-C4'-P energy: -18.951 tors. eta vs tors. theta energy: -37.345 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: 9, replica: 6 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -673.294183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.294183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.294183 (E_RNA) where: Base-Base interactions energy: -387.506 where: short stacking energy: -153.736 Base-Backbone interact. energy: -0.344 local terms energy: -168.444418 where: bonds (distance) C4'-P energy: -44.068 bonds (distance) P-C4' energy: -29.377 flat angles C4'-P-C4' energy: -36.454 flat angles P-C4'-P energy: -35.536 tors. eta vs tors. theta energy: -23.010 Dist. restrs. and SS energy: -117.000 (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: 406 Temperature: 1.350000 Total energy: -660.775448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.775448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.175448 (E_RNA) where: Base-Base interactions energy: -357.144 where: short stacking energy: -140.502 Base-Backbone interact. energy: -0.938 local terms energy: -182.093376 where: bonds (distance) C4'-P energy: -40.074 bonds (distance) P-C4' energy: -49.117 flat angles C4'-P-C4' energy: -44.555 flat angles P-C4'-P energy: -25.144 tors. eta vs tors. theta energy: -23.204 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: 1, replica: 10 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -1069.496663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.496663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.096663 (E_RNA) where: Base-Base interactions energy: -664.690 where: short stacking energy: -257.678 Base-Backbone interact. energy: -1.069 local terms energy: -281.337595 where: bonds (distance) C4'-P energy: -52.629 bonds (distance) P-C4' energy: -58.596 flat angles C4'-P-C4' energy: -54.658 flat angles P-C4'-P energy: -45.359 tors. eta vs tors. theta energy: -70.096 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: 2, replica: 8 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -1038.527072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.527072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.727072 (E_RNA) where: Base-Base interactions energy: -638.756 where: short stacking energy: -267.007 Base-Backbone interact. energy: -1.788 local terms energy: -279.183543 where: bonds (distance) C4'-P energy: -59.250 bonds (distance) P-C4' energy: -52.008 flat angles C4'-P-C4' energy: -56.639 flat angles P-C4'-P energy: -35.046 tors. eta vs tors. theta energy: -76.240 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: 3, replica: 7 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -1018.281353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.281353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.881353 (E_RNA) where: Base-Base interactions energy: -607.911 where: short stacking energy: -253.002 Base-Backbone interact. energy: -2.081 local terms energy: -285.889155 where: bonds (distance) C4'-P energy: -62.218 bonds (distance) P-C4' energy: -56.270 flat angles C4'-P-C4' energy: -57.804 flat angles P-C4'-P energy: -40.045 tors. eta vs tors. theta energy: -69.553 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: 4, replica: 5 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -983.737854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.737854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.937854 (E_RNA) where: Base-Base interactions energy: -576.646 where: short stacking energy: -247.093 Base-Backbone interact. energy: 0.675 local terms energy: -288.966531 where: bonds (distance) C4'-P energy: -61.067 bonds (distance) P-C4' energy: -54.988 flat angles C4'-P-C4' energy: -55.460 flat angles P-C4'-P energy: -42.888 tors. eta vs tors. theta energy: -74.564 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: 5, replica: 2 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -940.376945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.376945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.976945 (E_RNA) where: Base-Base interactions energy: -545.054 where: short stacking energy: -231.221 Base-Backbone interact. energy: -2.408 local terms energy: -270.515097 where: bonds (distance) C4'-P energy: -55.825 bonds (distance) P-C4' energy: -53.799 flat angles C4'-P-C4' energy: -57.240 flat angles P-C4'-P energy: -37.858 tors. eta vs tors. theta energy: -65.792 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: 6, replica: 3 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -928.374898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.374898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.774898 (E_RNA) where: Base-Base interactions energy: -548.416 where: short stacking energy: -228.568 Base-Backbone interact. energy: -1.860 local terms energy: -257.498482 where: bonds (distance) C4'-P energy: -46.221 bonds (distance) P-C4' energy: -50.873 flat angles C4'-P-C4' energy: -57.320 flat angles P-C4'-P energy: -32.130 tors. eta vs tors. theta energy: -70.953 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: 7, replica: 4 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -872.643078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.643078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.243078 (E_RNA) where: Base-Base interactions energy: -514.950 where: short stacking energy: -224.391 Base-Backbone interact. energy: -0.563 local terms energy: -234.729164 where: bonds (distance) C4'-P energy: -41.342 bonds (distance) P-C4' energy: -56.053 flat angles C4'-P-C4' energy: -58.049 flat angles P-C4'-P energy: -14.885 tors. eta vs tors. theta energy: -64.399 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: 8, replica: 9 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -727.203024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.203024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.403024 (E_RNA) where: Base-Base interactions energy: -380.664 where: short stacking energy: -157.005 Base-Backbone interact. energy: 0.566 local terms energy: -228.304501 where: bonds (distance) C4'-P energy: -52.716 bonds (distance) P-C4' energy: -49.005 flat angles C4'-P-C4' energy: -59.226 flat angles P-C4'-P energy: -30.839 tors. eta vs tors. theta energy: -36.518 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: 9, replica: 6 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -701.028479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.028479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.428479 (E_RNA) where: Base-Base interactions energy: -373.627 where: short stacking energy: -170.132 Base-Backbone interact. energy: 2.622 local terms energy: -209.423518 where: bonds (distance) C4'-P energy: -47.548 bonds (distance) P-C4' energy: -46.369 flat angles C4'-P-C4' energy: -50.700 flat angles P-C4'-P energy: -33.452 tors. eta vs tors. theta energy: -31.355 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: 10, replica: 1 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -647.613371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.613371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.013371 (E_RNA) where: Base-Base interactions energy: -365.194 where: short stacking energy: -152.099 Base-Backbone interact. energy: -0.733 local terms energy: -161.086173 where: bonds (distance) C4'-P energy: -23.169 bonds (distance) P-C4' energy: -38.521 flat angles C4'-P-C4' energy: -48.122 flat angles P-C4'-P energy: -29.669 tors. eta vs tors. theta energy: -21.606 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: 1, replica: 8 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -1046.871917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.871917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.471917 (E_RNA) where: Base-Base interactions energy: -640.454 where: short stacking energy: -258.910 Base-Backbone interact. energy: -1.360 local terms energy: -282.657617 where: bonds (distance) C4'-P energy: -51.341 bonds (distance) P-C4' energy: -52.125 flat angles C4'-P-C4' energy: -63.316 flat angles P-C4'-P energy: -36.440 tors. eta vs tors. theta energy: -79.436 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: 2, replica: 10 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -1057.946888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.946888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.546888 (E_RNA) where: Base-Base interactions energy: -677.743 where: short stacking energy: -266.441 Base-Backbone interact. energy: -0.258 local terms energy: -257.546184 where: bonds (distance) C4'-P energy: -44.830 bonds (distance) P-C4' energy: -50.584 flat angles C4'-P-C4' energy: -57.923 flat angles P-C4'-P energy: -40.402 tors. eta vs tors. theta energy: -63.807 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: 3, replica: 5 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -1004.868938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.868938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.268938 (E_RNA) where: Base-Base interactions energy: -607.479 where: short stacking energy: -265.799 Base-Backbone interact. energy: -0.618 local terms energy: -276.171874 where: bonds (distance) C4'-P energy: -43.079 bonds (distance) P-C4' energy: -57.102 flat angles C4'-P-C4' energy: -57.186 flat angles P-C4'-P energy: -39.605 tors. eta vs tors. theta energy: -79.200 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: 4, replica: 7 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -965.174479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.174479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.774479 (E_RNA) where: Base-Base interactions energy: -582.828 where: short stacking energy: -220.905 Base-Backbone interact. energy: -2.056 local terms energy: -257.889975 where: bonds (distance) C4'-P energy: -49.090 bonds (distance) P-C4' energy: -55.289 flat angles C4'-P-C4' energy: -54.705 flat angles P-C4'-P energy: -33.062 tors. eta vs tors. theta energy: -65.744 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: 5, replica: 2 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -966.091058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.091058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.691058 (E_RNA) where: Base-Base interactions energy: -582.519 where: short stacking energy: -237.695 Base-Backbone interact. energy: -1.203 local terms energy: -259.968653 where: bonds (distance) C4'-P energy: -58.744 bonds (distance) P-C4' energy: -50.953 flat angles C4'-P-C4' energy: -55.171 flat angles P-C4'-P energy: -28.051 tors. eta vs tors. theta energy: -67.050 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: 6, replica: 3 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -919.994981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.994981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.194981 (E_RNA) where: Base-Base interactions energy: -563.286 where: short stacking energy: -221.825 Base-Backbone interact. energy: -1.498 local terms energy: -236.410888 where: bonds (distance) C4'-P energy: -41.573 bonds (distance) P-C4' energy: -49.523 flat angles C4'-P-C4' energy: -55.818 flat angles P-C4'-P energy: -35.209 tors. eta vs tors. theta energy: -54.288 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: 4 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -853.046755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.046755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.646755 (E_RNA) where: Base-Base interactions energy: -481.505 where: short stacking energy: -199.497 Base-Backbone interact. energy: -1.932 local terms energy: -247.209741 where: bonds (distance) C4'-P energy: -43.751 bonds (distance) P-C4' energy: -45.041 flat angles C4'-P-C4' energy: -57.289 flat angles P-C4'-P energy: -49.008 tors. eta vs tors. theta energy: -52.121 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: 8, replica: 9 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -718.368078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.368078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.768078 (E_RNA) where: Base-Base interactions energy: -402.088 where: short stacking energy: -166.802 Base-Backbone interact. energy: -2.315 local terms energy: -193.365508 where: bonds (distance) C4'-P energy: -38.406 bonds (distance) P-C4' energy: -38.602 flat angles C4'-P-C4' energy: -45.795 flat angles P-C4'-P energy: -28.746 tors. eta vs tors. theta energy: -41.817 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: 9, replica: 1 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -696.947706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.947706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.347706 (E_RNA) where: Base-Base interactions energy: -387.106 where: short stacking energy: -157.355 Base-Backbone interact. energy: -0.082 local terms energy: -189.159360 where: bonds (distance) C4'-P energy: -38.120 bonds (distance) P-C4' energy: -38.387 flat angles C4'-P-C4' energy: -39.783 flat angles P-C4'-P energy: -34.662 tors. eta vs tors. theta energy: -38.208 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: 10, replica: 6 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -660.782507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.782507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.982507 (E_RNA) where: Base-Base interactions energy: -356.039 where: short stacking energy: -142.113 Base-Backbone interact. energy: 1.446 local terms energy: -187.389229 where: bonds (distance) C4'-P energy: -44.335 bonds (distance) P-C4' energy: -51.908 flat angles C4'-P-C4' energy: -37.735 flat angles P-C4'-P energy: -33.201 tors. eta vs tors. theta energy: -20.210 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: 1, replica: 8 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -1062.512700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.512700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.912700 (E_RNA) where: Base-Base interactions energy: -648.098 where: short stacking energy: -251.353 Base-Backbone interact. energy: -1.157 local terms energy: -292.657560 where: bonds (distance) C4'-P energy: -58.391 bonds (distance) P-C4' energy: -56.108 flat angles C4'-P-C4' energy: -61.346 flat angles P-C4'-P energy: -35.697 tors. eta vs tors. theta energy: -81.116 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: 2, replica: 10 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -1031.280079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.280079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.880079 (E_RNA) where: Base-Base interactions energy: -640.426 where: short stacking energy: -244.696 Base-Backbone interact. energy: -2.990 local terms energy: -265.464577 where: bonds (distance) C4'-P energy: -49.406 bonds (distance) P-C4' energy: -50.959 flat angles C4'-P-C4' energy: -62.907 flat angles P-C4'-P energy: -38.542 tors. eta vs tors. theta energy: -63.650 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: 3, replica: 5 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -993.948551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.948551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.348551 (E_RNA) where: Base-Base interactions energy: -595.826 where: short stacking energy: -244.588 Base-Backbone interact. energy: 2.896 local terms energy: -280.417702 where: bonds (distance) C4'-P energy: -55.526 bonds (distance) P-C4' energy: -56.068 flat angles C4'-P-C4' energy: -57.769 flat angles P-C4'-P energy: -39.181 tors. eta vs tors. theta energy: -71.874 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: 4, replica: 2 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -964.481336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.481336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.881336 (E_RNA) where: Base-Base interactions energy: -582.357 where: short stacking energy: -210.289 Base-Backbone interact. energy: -1.606 local terms energy: -259.918209 where: bonds (distance) C4'-P energy: -46.400 bonds (distance) P-C4' energy: -57.647 flat angles C4'-P-C4' energy: -58.048 flat angles P-C4'-P energy: -35.585 tors. eta vs tors. theta energy: -62.238 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: 5, replica: 7 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -958.685674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.685674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.085674 (E_RNA) where: Base-Base interactions energy: -581.959 where: short stacking energy: -233.645 Base-Backbone interact. energy: -1.635 local terms energy: -254.491470 where: bonds (distance) C4'-P energy: -38.397 bonds (distance) P-C4' energy: -52.604 flat angles C4'-P-C4' energy: -51.334 flat angles P-C4'-P energy: -43.378 tors. eta vs tors. theta energy: -68.778 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: 6, replica: 4 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -860.088121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.088121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.688121 (E_RNA) where: Base-Base interactions energy: -515.228 where: short stacking energy: -208.182 Base-Backbone interact. energy: -2.446 local terms energy: -220.013414 where: bonds (distance) C4'-P energy: -41.078 bonds (distance) P-C4' energy: -46.746 flat angles C4'-P-C4' energy: -49.361 flat angles P-C4'-P energy: -27.303 tors. eta vs tors. theta energy: -55.525 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: 7, replica: 3 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -923.228940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.228940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.428940 (E_RNA) where: Base-Base interactions energy: -558.759 where: short stacking energy: -233.160 Base-Backbone interact. energy: 1.381 local terms energy: -247.051446 where: bonds (distance) C4'-P energy: -54.813 bonds (distance) P-C4' energy: -41.255 flat angles C4'-P-C4' energy: -47.986 flat angles P-C4'-P energy: -38.848 tors. eta vs tors. theta energy: -64.150 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: 1 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -699.035135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.035135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.635135 (E_RNA) where: Base-Base interactions energy: -374.555 where: short stacking energy: -159.301 Base-Backbone interact. energy: 0.118 local terms energy: -202.197873 where: bonds (distance) C4'-P energy: -50.274 bonds (distance) P-C4' energy: -38.317 flat angles C4'-P-C4' energy: -50.649 flat angles P-C4'-P energy: -39.482 tors. eta vs tors. theta energy: -23.476 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: 9, replica: 9 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -735.124435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.124435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.124435 (E_RNA) where: Base-Base interactions energy: -416.050 where: short stacking energy: -163.086 Base-Backbone interact. energy: -1.148 local terms energy: -200.925673 where: bonds (distance) C4'-P energy: -47.999 bonds (distance) P-C4' energy: -39.132 flat angles C4'-P-C4' energy: -45.963 flat angles P-C4'-P energy: -32.237 tors. eta vs tors. theta energy: -35.594 Dist. restrs. and SS energy: -117.000 (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: 409 Temperature: 1.350000 Total energy: -680.430546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.430546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.030546 (E_RNA) where: Base-Base interactions energy: -370.876 where: short stacking energy: -151.221 Base-Backbone interact. energy: -1.227 local terms energy: -185.927027 where: bonds (distance) C4'-P energy: -38.692 bonds (distance) P-C4' energy: -52.288 flat angles C4'-P-C4' energy: -38.556 flat angles P-C4'-P energy: -31.900 tors. eta vs tors. theta energy: -24.491 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: 8 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -1061.085100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.085100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.485100 (E_RNA) where: Base-Base interactions energy: -639.369 where: short stacking energy: -255.921 Base-Backbone interact. energy: -0.763 local terms energy: -300.353436 where: bonds (distance) C4'-P energy: -57.965 bonds (distance) P-C4' energy: -56.735 flat angles C4'-P-C4' energy: -64.311 flat angles P-C4'-P energy: -34.853 tors. eta vs tors. theta energy: -86.490 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: 2, replica: 10 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -1036.197818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.197818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.797818 (E_RNA) where: Base-Base interactions energy: -647.254 where: short stacking energy: -240.548 Base-Backbone interact. energy: 0.652 local terms energy: -267.195859 where: bonds (distance) C4'-P energy: -59.189 bonds (distance) P-C4' energy: -48.343 flat angles C4'-P-C4' energy: -57.169 flat angles P-C4'-P energy: -42.695 tors. eta vs tors. theta energy: -59.799 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: 3, replica: 5 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -996.072066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.072066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.672066 (E_RNA) where: Base-Base interactions energy: -595.517 where: short stacking energy: -265.422 Base-Backbone interact. energy: -0.954 local terms energy: -277.200979 where: bonds (distance) C4'-P energy: -41.928 bonds (distance) P-C4' energy: -55.171 flat angles C4'-P-C4' energy: -61.919 flat angles P-C4'-P energy: -38.885 tors. eta vs tors. theta energy: -79.298 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: 4, replica: 2 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -950.596364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.596364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.996364 (E_RNA) where: Base-Base interactions energy: -564.109 where: short stacking energy: -240.949 Base-Backbone interact. energy: 0.827 local terms energy: -266.714530 where: bonds (distance) C4'-P energy: -51.340 bonds (distance) P-C4' energy: -54.212 flat angles C4'-P-C4' energy: -56.401 flat angles P-C4'-P energy: -40.101 tors. eta vs tors. theta energy: -64.661 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: 5, replica: 7 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -918.365105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.365105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.165105 (E_RNA) where: Base-Base interactions energy: -565.471 where: short stacking energy: -203.281 Base-Backbone interact. energy: -3.278 local terms energy: -234.416297 where: bonds (distance) C4'-P energy: -40.012 bonds (distance) P-C4' energy: -48.461 flat angles C4'-P-C4' energy: -53.215 flat angles P-C4'-P energy: -37.213 tors. eta vs tors. theta energy: -55.514 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: 6, replica: 4 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -871.302543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.302543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.702543 (E_RNA) where: Base-Base interactions energy: -513.183 where: short stacking energy: -214.544 Base-Backbone interact. energy: -0.658 local terms energy: -236.861699 where: bonds (distance) C4'-P energy: -47.715 bonds (distance) P-C4' energy: -54.315 flat angles C4'-P-C4' energy: -55.710 flat angles P-C4'-P energy: -27.450 tors. eta vs tors. theta energy: -51.672 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: 7, replica: 3 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -875.478356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.478356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.678356 (E_RNA) where: Base-Base interactions energy: -516.445 where: short stacking energy: -215.483 Base-Backbone interact. energy: -0.535 local terms energy: -239.698936 where: bonds (distance) C4'-P energy: -43.537 bonds (distance) P-C4' energy: -46.840 flat angles C4'-P-C4' energy: -53.168 flat angles P-C4'-P energy: -38.730 tors. eta vs tors. theta energy: -57.423 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: 1 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -728.959271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.959271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.959271 (E_RNA) where: Base-Base interactions energy: -389.267 where: short stacking energy: -156.429 Base-Backbone interact. energy: 0.818 local terms energy: -223.510089 where: bonds (distance) C4'-P energy: -57.715 bonds (distance) P-C4' energy: -42.926 flat angles C4'-P-C4' energy: -47.323 flat angles P-C4'-P energy: -32.504 tors. eta vs tors. theta energy: -43.042 Dist. restrs. and SS energy: -117.000 (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: 410 Temperature: 1.300000 Total energy: -704.902806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.902806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.502806 (E_RNA) where: Base-Base interactions energy: -399.112 where: short stacking energy: -176.357 Base-Backbone interact. energy: 0.183 local terms energy: -183.573837 where: bonds (distance) C4'-P energy: -21.397 bonds (distance) P-C4' energy: -47.634 flat angles C4'-P-C4' energy: -49.598 flat angles P-C4'-P energy: -29.021 tors. eta vs tors. theta energy: -35.924 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: 10, replica: 9 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -685.906518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.906518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.306518 (E_RNA) where: Base-Base interactions energy: -394.376 where: short stacking energy: -150.678 Base-Backbone interact. energy: 1.269 local terms energy: -172.199517 where: bonds (distance) C4'-P energy: -41.387 bonds (distance) P-C4' energy: -42.151 flat angles C4'-P-C4' energy: -39.124 flat angles P-C4'-P energy: -22.802 tors. eta vs tors. theta energy: -26.735 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: 1, replica: 8 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -1046.381303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.381303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.781303 (E_RNA) where: Base-Base interactions energy: -641.010 where: short stacking energy: -260.104 Base-Backbone interact. energy: -1.711 local terms energy: -283.060390 where: bonds (distance) C4'-P energy: -58.787 bonds (distance) P-C4' energy: -52.214 flat angles C4'-P-C4' energy: -57.935 flat angles P-C4'-P energy: -32.639 tors. eta vs tors. theta energy: -81.485 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: 2, replica: 10 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -1045.210015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.210015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.810015 (E_RNA) where: Base-Base interactions energy: -652.328 where: short stacking energy: -249.841 Base-Backbone interact. energy: -1.902 local terms energy: -268.580168 where: bonds (distance) C4'-P energy: -57.533 bonds (distance) P-C4' energy: -56.870 flat angles C4'-P-C4' energy: -59.873 flat angles P-C4'-P energy: -33.056 tors. eta vs tors. theta energy: -61.249 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: 3, replica: 5 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -975.634003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.634003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.034003 (E_RNA) where: Base-Base interactions energy: -570.835 where: short stacking energy: -244.590 Base-Backbone interact. energy: -0.906 local terms energy: -283.293140 where: bonds (distance) C4'-P energy: -56.092 bonds (distance) P-C4' energy: -54.419 flat angles C4'-P-C4' energy: -63.684 flat angles P-C4'-P energy: -42.047 tors. eta vs tors. theta energy: -67.052 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: 4, replica: 2 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -976.659145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.659145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.259145 (E_RNA) where: Base-Base interactions energy: -573.854 where: short stacking energy: -244.823 Base-Backbone interact. energy: -0.153 local terms energy: -280.252094 where: bonds (distance) C4'-P energy: -42.824 bonds (distance) P-C4' energy: -57.476 flat angles C4'-P-C4' energy: -59.898 flat angles P-C4'-P energy: -44.844 tors. eta vs tors. theta energy: -75.211 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: 5, replica: 7 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -897.580832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.580832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.780832 (E_RNA) where: Base-Base interactions energy: -536.349 where: short stacking energy: -213.747 Base-Backbone interact. energy: -1.998 local terms energy: -240.432960 where: bonds (distance) C4'-P energy: -47.660 bonds (distance) P-C4' energy: -49.479 flat angles C4'-P-C4' energy: -47.037 flat angles P-C4'-P energy: -30.151 tors. eta vs tors. theta energy: -66.106 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: 6, replica: 3 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -915.728272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.728272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.928272 (E_RNA) where: Base-Base interactions energy: -559.457 where: short stacking energy: -226.830 Base-Backbone interact. energy: 1.986 local terms energy: -239.457366 where: bonds (distance) C4'-P energy: -46.151 bonds (distance) P-C4' energy: -33.973 flat angles C4'-P-C4' energy: -57.505 flat angles P-C4'-P energy: -41.700 tors. eta vs tors. theta energy: -60.129 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: 4 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -840.320192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.320192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.720192 (E_RNA) where: Base-Base interactions energy: -497.353 where: short stacking energy: -206.748 Base-Backbone interact. energy: -0.849 local terms energy: -221.518893 where: bonds (distance) C4'-P energy: -40.713 bonds (distance) P-C4' energy: -50.099 flat angles C4'-P-C4' energy: -39.204 flat angles P-C4'-P energy: -34.211 tors. eta vs tors. theta energy: -57.291 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: 1 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -742.934879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.934879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.734879 (E_RNA) where: Base-Base interactions energy: -408.122 where: short stacking energy: -169.478 Base-Backbone interact. energy: -0.662 local terms energy: -218.951313 where: bonds (distance) C4'-P energy: -45.451 bonds (distance) P-C4' energy: -45.783 flat angles C4'-P-C4' energy: -54.451 flat angles P-C4'-P energy: -40.893 tors. eta vs tors. theta energy: -32.373 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: 6 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -719.908621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.908621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.508621 (E_RNA) where: Base-Base interactions energy: -387.555 where: short stacking energy: -161.667 Base-Backbone interact. energy: -0.667 local terms energy: -209.286255 where: bonds (distance) C4'-P energy: -46.993 bonds (distance) P-C4' energy: -44.729 flat angles C4'-P-C4' energy: -47.518 flat angles P-C4'-P energy: -35.144 tors. eta vs tors. theta energy: -34.901 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: 10, replica: 9 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -680.837346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.837346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.237346 (E_RNA) where: Base-Base interactions energy: -377.040 where: short stacking energy: -136.750 Base-Backbone interact. energy: -0.464 local terms energy: -182.733322 where: bonds (distance) C4'-P energy: -43.890 bonds (distance) P-C4' energy: -53.609 flat angles C4'-P-C4' energy: -37.147 flat angles P-C4'-P energy: -25.821 tors. eta vs tors. theta energy: -22.266 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: 1, replica: 10 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -1049.919441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.919441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.519441 (E_RNA) where: Base-Base interactions energy: -665.823 where: short stacking energy: -258.095 Base-Backbone interact. energy: -2.824 local terms energy: -258.871837 where: bonds (distance) C4'-P energy: -50.845 bonds (distance) P-C4' energy: -52.080 flat angles C4'-P-C4' energy: -52.422 flat angles P-C4'-P energy: -42.492 tors. eta vs tors. theta energy: -61.033 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: 2, replica: 8 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -1025.555192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.555192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.155192 (E_RNA) where: Base-Base interactions energy: -626.901 where: short stacking energy: -269.626 Base-Backbone interact. energy: -0.525 local terms energy: -275.729102 where: bonds (distance) C4'-P energy: -53.063 bonds (distance) P-C4' energy: -48.929 flat angles C4'-P-C4' energy: -54.292 flat angles P-C4'-P energy: -35.622 tors. eta vs tors. theta energy: -83.823 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: 3, replica: 2 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -985.595683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.595683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.995683 (E_RNA) where: Base-Base interactions energy: -571.927 where: short stacking energy: -249.758 Base-Backbone interact. energy: -1.757 local terms energy: -291.311707 where: bonds (distance) C4'-P energy: -53.313 bonds (distance) P-C4' energy: -57.739 flat angles C4'-P-C4' energy: -66.427 flat angles P-C4'-P energy: -41.084 tors. eta vs tors. theta energy: -72.750 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: 4, replica: 5 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -949.895925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.895925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.495925 (E_RNA) where: Base-Base interactions energy: -570.544 where: short stacking energy: -225.801 Base-Backbone interact. energy: -0.133 local terms energy: -256.818987 where: bonds (distance) C4'-P energy: -56.460 bonds (distance) P-C4' energy: -48.518 flat angles C4'-P-C4' energy: -53.900 flat angles P-C4'-P energy: -38.962 tors. eta vs tors. theta energy: -58.980 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: 5, replica: 3 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -942.939074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.939074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.539074 (E_RNA) where: Base-Base interactions energy: -557.444 where: short stacking energy: -234.062 Base-Backbone interact. energy: -0.563 local terms energy: -262.532588 where: bonds (distance) C4'-P energy: -50.499 bonds (distance) P-C4' energy: -45.886 flat angles C4'-P-C4' energy: -49.878 flat angles P-C4'-P energy: -43.784 tors. eta vs tors. theta energy: -72.485 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: 6, replica: 7 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -887.482075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.482075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.082075 (E_RNA) where: Base-Base interactions energy: -537.634 where: short stacking energy: -210.372 Base-Backbone interact. energy: 1.191 local terms energy: -228.639772 where: bonds (distance) C4'-P energy: -45.984 bonds (distance) P-C4' energy: -50.153 flat angles C4'-P-C4' energy: -51.878 flat angles P-C4'-P energy: -32.277 tors. eta vs tors. theta energy: -48.348 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: 7, replica: 1 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -761.517711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.517711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.317711 (E_RNA) where: Base-Base interactions energy: -411.666 where: short stacking energy: -180.540 Base-Backbone interact. energy: -0.672 local terms energy: -233.979527 where: bonds (distance) C4'-P energy: -54.527 bonds (distance) P-C4' energy: -50.085 flat angles C4'-P-C4' energy: -54.343 flat angles P-C4'-P energy: -30.133 tors. eta vs tors. theta energy: -44.892 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: 8, replica: 4 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -820.531787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.531787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.131787 (E_RNA) where: Base-Base interactions energy: -482.460 where: short stacking energy: -188.976 Base-Backbone interact. energy: 0.076 local terms energy: -215.747594 where: bonds (distance) C4'-P energy: -39.234 bonds (distance) P-C4' energy: -49.917 flat angles C4'-P-C4' energy: -54.000 flat angles P-C4'-P energy: -30.850 tors. eta vs tors. theta energy: -41.747 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: 9, replica: 6 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -675.387317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.387317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.987317 (E_RNA) where: Base-Base interactions energy: -363.798 where: short stacking energy: -151.810 Base-Backbone interact. energy: -0.672 local terms energy: -188.517193 where: bonds (distance) C4'-P energy: -38.974 bonds (distance) P-C4' energy: -49.504 flat angles C4'-P-C4' energy: -40.780 flat angles P-C4'-P energy: -30.269 tors. eta vs tors. theta energy: -28.991 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: 10, replica: 9 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -694.180338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.180338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.580338 (E_RNA) where: Base-Base interactions energy: -381.795 where: short stacking energy: -163.838 Base-Backbone interact. energy: -0.959 local terms energy: -190.825446 where: bonds (distance) C4'-P energy: -44.778 bonds (distance) P-C4' energy: -48.685 flat angles C4'-P-C4' energy: -34.706 flat angles P-C4'-P energy: -29.527 tors. eta vs tors. theta energy: -33.130 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: 1, replica: 10 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -1062.656814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.656814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.256814 (E_RNA) where: Base-Base interactions energy: -680.589 where: short stacking energy: -254.754 Base-Backbone interact. energy: -0.674 local terms energy: -258.994094 where: bonds (distance) C4'-P energy: -53.995 bonds (distance) P-C4' energy: -48.791 flat angles C4'-P-C4' energy: -60.720 flat angles P-C4'-P energy: -33.896 tors. eta vs tors. theta energy: -61.592 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: 2, replica: 8 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -1014.337890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.337890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.937890 (E_RNA) where: Base-Base interactions energy: -608.717 where: short stacking energy: -234.832 Base-Backbone interact. energy: -1.402 local terms energy: -281.818598 where: bonds (distance) C4'-P energy: -51.905 bonds (distance) P-C4' energy: -51.854 flat angles C4'-P-C4' energy: -62.943 flat angles P-C4'-P energy: -41.144 tors. eta vs tors. theta energy: -73.974 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: 3, replica: 2 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -985.533069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.533069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.733069 (E_RNA) where: Base-Base interactions energy: -600.869 where: short stacking energy: -240.843 Base-Backbone interact. energy: -0.745 local terms energy: -265.118763 where: bonds (distance) C4'-P energy: -53.446 bonds (distance) P-C4' energy: -44.948 flat angles C4'-P-C4' energy: -64.212 flat angles P-C4'-P energy: -31.637 tors. eta vs tors. theta energy: -70.876 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: 4, replica: 3 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -963.866379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.866379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.466379 (E_RNA) where: Base-Base interactions energy: -570.088 where: short stacking energy: -226.454 Base-Backbone interact. energy: -2.101 local terms energy: -269.277450 where: bonds (distance) C4'-P energy: -50.498 bonds (distance) P-C4' energy: -45.368 flat angles C4'-P-C4' energy: -54.420 flat angles P-C4'-P energy: -47.584 tors. eta vs tors. theta energy: -71.409 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: 5, replica: 5 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -945.465216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.465216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.465216 (E_RNA) where: Base-Base interactions energy: -559.480 where: short stacking energy: -249.651 Base-Backbone interact. energy: 0.844 local terms energy: -269.829418 where: bonds (distance) C4'-P energy: -41.269 bonds (distance) P-C4' energy: -57.783 flat angles C4'-P-C4' energy: -62.128 flat angles P-C4'-P energy: -36.985 tors. eta vs tors. theta energy: -71.664 Dist. restrs. and SS energy: -117.000 (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: 413 Temperature: 1.150000 Total energy: -869.426901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.426901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.626901 (E_RNA) where: Base-Base interactions energy: -509.303 where: short stacking energy: -214.535 Base-Backbone interact. energy: -1.484 local terms energy: -239.839563 where: bonds (distance) C4'-P energy: -52.286 bonds (distance) P-C4' energy: -44.870 flat angles C4'-P-C4' energy: -56.633 flat angles P-C4'-P energy: -30.972 tors. eta vs tors. theta energy: -55.078 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: 1 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -786.624811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.624811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.224811 (E_RNA) where: Base-Base interactions energy: -446.035 where: short stacking energy: -190.562 Base-Backbone interact. energy: -1.003 local terms energy: -217.186416 where: bonds (distance) C4'-P energy: -47.580 bonds (distance) P-C4' energy: -39.234 flat angles C4'-P-C4' energy: -47.019 flat angles P-C4'-P energy: -31.914 tors. eta vs tors. theta energy: -51.439 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: 8, replica: 4 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -796.300395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.300395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.700395 (E_RNA) where: Base-Base interactions energy: -461.088 where: short stacking energy: -185.618 Base-Backbone interact. energy: -0.881 local terms energy: -213.730638 where: bonds (distance) C4'-P energy: -46.395 bonds (distance) P-C4' energy: -46.678 flat angles C4'-P-C4' energy: -47.075 flat angles P-C4'-P energy: -25.665 tors. eta vs tors. theta energy: -47.917 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: 9, replica: 6 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -717.240319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.240319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.440319 (E_RNA) where: Base-Base interactions energy: -388.233 where: short stacking energy: -174.491 Base-Backbone interact. energy: -0.423 local terms energy: -209.783896 where: bonds (distance) C4'-P energy: -38.977 bonds (distance) P-C4' energy: -48.377 flat angles C4'-P-C4' energy: -45.575 flat angles P-C4'-P energy: -32.070 tors. eta vs tors. theta energy: -44.784 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: 10, replica: 9 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -720.457540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.457540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.857540 (E_RNA) where: Base-Base interactions energy: -418.741 where: short stacking energy: -157.696 Base-Backbone interact. energy: -0.757 local terms energy: -180.359425 where: bonds (distance) C4'-P energy: -39.390 bonds (distance) P-C4' energy: -42.078 flat angles C4'-P-C4' energy: -43.192 flat angles P-C4'-P energy: -20.974 tors. eta vs tors. theta energy: -34.726 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: 1, replica: 10 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -1068.407959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.407959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.007959 (E_RNA) where: Base-Base interactions energy: -666.265 where: short stacking energy: -250.827 Base-Backbone interact. energy: -0.547 local terms energy: -279.195264 where: bonds (distance) C4'-P energy: -51.851 bonds (distance) P-C4' energy: -61.975 flat angles C4'-P-C4' energy: -55.405 flat angles P-C4'-P energy: -43.869 tors. eta vs tors. theta energy: -66.094 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: 2, replica: 8 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -1025.303514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.303514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.903514 (E_RNA) where: Base-Base interactions energy: -605.948 where: short stacking energy: -245.122 Base-Backbone interact. energy: -1.525 local terms energy: -295.430282 where: bonds (distance) C4'-P energy: -56.749 bonds (distance) P-C4' energy: -63.519 flat angles C4'-P-C4' energy: -59.921 flat angles P-C4'-P energy: -42.048 tors. eta vs tors. theta energy: -73.192 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: 3, replica: 2 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -996.108002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.108002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.508002 (E_RNA) where: Base-Base interactions energy: -613.738 where: short stacking energy: -245.981 Base-Backbone interact. energy: -1.790 local terms energy: -259.980072 where: bonds (distance) C4'-P energy: -48.707 bonds (distance) P-C4' energy: -52.576 flat angles C4'-P-C4' energy: -53.184 flat angles P-C4'-P energy: -33.209 tors. eta vs tors. theta energy: -72.305 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: 4, replica: 3 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -972.646623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.646623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.046623 (E_RNA) where: Base-Base interactions energy: -588.796 where: short stacking energy: -231.712 Base-Backbone interact. energy: -1.341 local terms energy: -261.909918 where: bonds (distance) C4'-P energy: -41.559 bonds (distance) P-C4' energy: -51.024 flat angles C4'-P-C4' energy: -53.901 flat angles P-C4'-P energy: -46.345 tors. eta vs tors. theta energy: -69.081 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: 5, replica: 5 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -935.593021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.593021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.793021 (E_RNA) where: Base-Base interactions energy: -561.494 where: short stacking energy: -236.410 Base-Backbone interact. energy: -0.511 local terms energy: -254.787269 where: bonds (distance) C4'-P energy: -45.589 bonds (distance) P-C4' energy: -40.876 flat angles C4'-P-C4' energy: -53.907 flat angles P-C4'-P energy: -44.113 tors. eta vs tors. theta energy: -70.302 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: 6, replica: 7 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -886.454966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.454966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.454966 (E_RNA) where: Base-Base interactions energy: -543.763 where: short stacking energy: -229.205 Base-Backbone interact. energy: 0.110 local terms energy: -225.801752 where: bonds (distance) C4'-P energy: -41.473 bonds (distance) P-C4' energy: -42.897 flat angles C4'-P-C4' energy: -52.804 flat angles P-C4'-P energy: -31.689 tors. eta vs tors. theta energy: -56.939 Dist. restrs. and SS energy: -117.000 (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: 414 Temperature: 1.200000 Total energy: -802.116296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.116296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.116296 (E_RNA) where: Base-Base interactions energy: -455.770 where: short stacking energy: -191.935 Base-Backbone interact. energy: -1.926 local terms energy: -227.420347 where: bonds (distance) C4'-P energy: -45.802 bonds (distance) P-C4' energy: -48.401 flat angles C4'-P-C4' energy: -52.352 flat angles P-C4'-P energy: -33.621 tors. eta vs tors. theta energy: -47.243 Dist. restrs. and SS energy: -117.000 (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: 414 Temperature: 1.250000 Total energy: -726.712780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.712780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.912780 (E_RNA) where: Base-Base interactions energy: -388.973 where: short stacking energy: -150.211 Base-Backbone interact. energy: 1.050 local terms energy: -219.989949 where: bonds (distance) C4'-P energy: -48.021 bonds (distance) P-C4' energy: -44.629 flat angles C4'-P-C4' energy: -54.442 flat angles P-C4'-P energy: -38.105 tors. eta vs tors. theta energy: -34.793 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: 9, replica: 6 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -690.489325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.489325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.489325 (E_RNA) where: Base-Base interactions energy: -365.510 where: short stacking energy: -159.387 Base-Backbone interact. energy: -0.884 local terms energy: -207.095309 where: bonds (distance) C4'-P energy: -43.221 bonds (distance) P-C4' energy: -46.556 flat angles C4'-P-C4' energy: -46.692 flat angles P-C4'-P energy: -35.496 tors. eta vs tors. theta energy: -35.131 Dist. restrs. and SS energy: -117.000 (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: -699.267731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.267731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.067731 (E_RNA) where: Base-Base interactions energy: -386.201 where: short stacking energy: -155.943 Base-Backbone interact. energy: 0.668 local terms energy: -198.534757 where: bonds (distance) C4'-P energy: -34.722 bonds (distance) P-C4' energy: -50.258 flat angles C4'-P-C4' energy: -47.327 flat angles P-C4'-P energy: -28.207 tors. eta vs tors. theta energy: -38.020 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: 10 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -1081.527273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.527273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.927273 (E_RNA) where: Base-Base interactions energy: -682.325 where: short stacking energy: -277.091 Base-Backbone interact. energy: 0.935 local terms energy: -279.536682 where: bonds (distance) C4'-P energy: -59.848 bonds (distance) P-C4' energy: -55.731 flat angles C4'-P-C4' energy: -56.805 flat angles P-C4'-P energy: -39.492 tors. eta vs tors. theta energy: -67.661 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: 2, replica: 8 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -1041.652752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.652752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.052752 (E_RNA) where: Base-Base interactions energy: -638.860 where: short stacking energy: -266.256 Base-Backbone interact. energy: -1.296 local terms energy: -280.897186 where: bonds (distance) C4'-P energy: -53.474 bonds (distance) P-C4' energy: -48.760 flat angles C4'-P-C4' energy: -56.507 flat angles P-C4'-P energy: -43.212 tors. eta vs tors. theta energy: -78.944 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: 3, replica: 2 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -991.609254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.609254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.809254 (E_RNA) where: Base-Base interactions energy: -604.444 where: short stacking energy: -248.216 Base-Backbone interact. energy: -1.429 local terms energy: -266.937038 where: bonds (distance) C4'-P energy: -47.005 bonds (distance) P-C4' energy: -44.735 flat angles C4'-P-C4' energy: -63.469 flat angles P-C4'-P energy: -34.329 tors. eta vs tors. theta energy: -77.400 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: 4, replica: 3 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -960.717975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.717975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.117975 (E_RNA) where: Base-Base interactions energy: -597.675 where: short stacking energy: -250.528 Base-Backbone interact. energy: 1.889 local terms energy: -244.331366 where: bonds (distance) C4'-P energy: -45.066 bonds (distance) P-C4' energy: -42.672 flat angles C4'-P-C4' energy: -59.195 flat angles P-C4'-P energy: -34.975 tors. eta vs tors. theta energy: -62.424 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: 5, replica: 5 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -934.116323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.116323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.516323 (E_RNA) where: Base-Base interactions energy: -562.702 where: short stacking energy: -243.503 Base-Backbone interact. energy: -0.583 local terms energy: -250.231275 where: bonds (distance) C4'-P energy: -50.329 bonds (distance) P-C4' energy: -45.710 flat angles C4'-P-C4' energy: -54.212 flat angles P-C4'-P energy: -32.836 tors. eta vs tors. theta energy: -67.145 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: 6, replica: 7 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -916.578258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.578258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.978258 (E_RNA) where: Base-Base interactions energy: -547.689 where: short stacking energy: -221.648 Base-Backbone interact. energy: -1.338 local terms energy: -246.951531 where: bonds (distance) C4'-P energy: -47.159 bonds (distance) P-C4' energy: -50.320 flat angles C4'-P-C4' energy: -56.381 flat angles P-C4'-P energy: -34.309 tors. eta vs tors. theta energy: -58.783 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: 7, replica: 4 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -803.948592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.948592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.548592 (E_RNA) where: Base-Base interactions energy: -460.040 where: short stacking energy: -184.292 Base-Backbone interact. energy: -1.059 local terms energy: -220.449817 where: bonds (distance) C4'-P energy: -52.597 bonds (distance) P-C4' energy: -46.844 flat angles C4'-P-C4' energy: -49.185 flat angles P-C4'-P energy: -34.807 tors. eta vs tors. theta energy: -37.017 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: 8, replica: 1 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -737.394325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.394325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.794325 (E_RNA) where: Base-Base interactions energy: -405.766 where: short stacking energy: -158.783 Base-Backbone interact. energy: -0.402 local terms energy: -210.626174 where: bonds (distance) C4'-P energy: -39.527 bonds (distance) P-C4' energy: -56.986 flat angles C4'-P-C4' energy: -49.589 flat angles P-C4'-P energy: -33.141 tors. eta vs tors. theta energy: -31.383 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: 9, replica: 6 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -708.466263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.466263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.266263 (E_RNA) where: Base-Base interactions energy: -391.546 where: short stacking energy: -165.638 Base-Backbone interact. energy: -0.366 local terms energy: -201.354536 where: bonds (distance) C4'-P energy: -38.353 bonds (distance) P-C4' energy: -45.656 flat angles C4'-P-C4' energy: -43.252 flat angles P-C4'-P energy: -38.056 tors. eta vs tors. theta energy: -36.037 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: 10, replica: 9 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -661.929551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.929551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.929551 (E_RNA) where: Base-Base interactions energy: -364.211 where: short stacking energy: -151.794 Base-Backbone interact. energy: -1.785 local terms energy: -178.933028 where: bonds (distance) C4'-P energy: -41.436 bonds (distance) P-C4' energy: -42.453 flat angles C4'-P-C4' energy: -43.220 flat angles P-C4'-P energy: -24.626 tors. eta vs tors. theta energy: -27.198 Dist. restrs. and SS energy: -117.000 (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: 416 Temperature: 0.900000 Total energy: -1069.040429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.040429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.640429 (E_RNA) where: Base-Base interactions energy: -680.127 where: short stacking energy: -246.298 Base-Backbone interact. energy: -1.034 local terms energy: -265.479044 where: bonds (distance) C4'-P energy: -55.415 bonds (distance) P-C4' energy: -54.893 flat angles C4'-P-C4' energy: -51.239 flat angles P-C4'-P energy: -40.122 tors. eta vs tors. theta energy: -63.810 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: 2, replica: 8 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -1027.333445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.333445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.933445 (E_RNA) where: Base-Base interactions energy: -621.805 where: short stacking energy: -257.993 Base-Backbone interact. energy: -0.873 local terms energy: -282.255410 where: bonds (distance) C4'-P energy: -50.976 bonds (distance) P-C4' energy: -58.588 flat angles C4'-P-C4' energy: -60.802 flat angles P-C4'-P energy: -37.874 tors. eta vs tors. theta energy: -74.015 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: 3, replica: 2 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -994.850966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.850966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.450966 (E_RNA) where: Base-Base interactions energy: -595.706 where: short stacking energy: -244.723 Base-Backbone interact. energy: -1.227 local terms energy: -275.518820 where: bonds (distance) C4'-P energy: -60.483 bonds (distance) P-C4' energy: -54.818 flat angles C4'-P-C4' energy: -54.557 flat angles P-C4'-P energy: -26.766 tors. eta vs tors. theta energy: -78.896 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: 4, replica: 3 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -957.929059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.929059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.529059 (E_RNA) where: Base-Base interactions energy: -565.237 where: short stacking energy: -219.778 Base-Backbone interact. energy: -3.617 local terms energy: -266.674939 where: bonds (distance) C4'-P energy: -45.224 bonds (distance) P-C4' energy: -60.523 flat angles C4'-P-C4' energy: -61.861 flat angles P-C4'-P energy: -34.499 tors. eta vs tors. theta energy: -64.568 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: 5, replica: 7 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -922.257763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.257763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.857763 (E_RNA) where: Base-Base interactions energy: -552.381 where: short stacking energy: -213.160 Base-Backbone interact. energy: -0.267 local terms energy: -247.210102 where: bonds (distance) C4'-P energy: -46.615 bonds (distance) P-C4' energy: -51.165 flat angles C4'-P-C4' energy: -54.028 flat angles P-C4'-P energy: -39.446 tors. eta vs tors. theta energy: -55.956 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: 6, replica: 5 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -927.628406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.628406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.028406 (E_RNA) where: Base-Base interactions energy: -546.842 where: short stacking energy: -225.158 Base-Backbone interact. energy: -1.283 local terms energy: -258.903401 where: bonds (distance) C4'-P energy: -52.790 bonds (distance) P-C4' energy: -58.188 flat angles C4'-P-C4' energy: -49.014 flat angles P-C4'-P energy: -33.804 tors. eta vs tors. theta energy: -65.108 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: 7, replica: 4 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -807.616123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.616123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.016123 (E_RNA) where: Base-Base interactions energy: -460.432 where: short stacking energy: -194.191 Base-Backbone interact. energy: 1.086 local terms energy: -227.670874 where: bonds (distance) C4'-P energy: -44.047 bonds (distance) P-C4' energy: -53.074 flat angles C4'-P-C4' energy: -49.736 flat angles P-C4'-P energy: -29.746 tors. eta vs tors. theta energy: -51.067 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: 1 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -727.073570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.073570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.273570 (E_RNA) where: Base-Base interactions energy: -406.688 where: short stacking energy: -176.168 Base-Backbone interact. energy: -0.856 local terms energy: -200.729006 where: bonds (distance) C4'-P energy: -44.081 bonds (distance) P-C4' energy: -53.152 flat angles C4'-P-C4' energy: -47.768 flat angles P-C4'-P energy: -33.048 tors. eta vs tors. theta energy: -22.680 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: 9, replica: 9 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -686.253660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.253660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.453660 (E_RNA) where: Base-Base interactions energy: -366.747 where: short stacking energy: -150.033 Base-Backbone interact. energy: -1.795 local terms energy: -198.911170 where: bonds (distance) C4'-P energy: -51.376 bonds (distance) P-C4' energy: -46.405 flat angles C4'-P-C4' energy: -48.100 flat angles P-C4'-P energy: -23.133 tors. eta vs tors. theta energy: -29.897 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: 10, replica: 6 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -687.897786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.897786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.897786 (E_RNA) where: Base-Base interactions energy: -389.225 where: short stacking energy: -160.206 Base-Backbone interact. energy: 0.913 local terms energy: -182.586201 where: bonds (distance) C4'-P energy: -53.255 bonds (distance) P-C4' energy: -32.344 flat angles C4'-P-C4' energy: -47.104 flat angles P-C4'-P energy: -24.700 tors. eta vs tors. theta energy: -25.184 Dist. restrs. and SS energy: -117.000 (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: 417 Temperature: 0.900000 Total energy: -1068.606709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.606709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.206709 (E_RNA) where: Base-Base interactions energy: -674.655 where: short stacking energy: -252.481 Base-Backbone interact. energy: -2.893 local terms energy: -268.658881 where: bonds (distance) C4'-P energy: -58.093 bonds (distance) P-C4' energy: -44.334 flat angles C4'-P-C4' energy: -60.931 flat angles P-C4'-P energy: -43.630 tors. eta vs tors. theta energy: -61.671 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: 2, replica: 2 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -992.600722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.600722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.200722 (E_RNA) where: Base-Base interactions energy: -614.596 where: short stacking energy: -235.273 Base-Backbone interact. energy: -1.320 local terms energy: -254.285233 where: bonds (distance) C4'-P energy: -38.977 bonds (distance) P-C4' energy: -52.309 flat angles C4'-P-C4' energy: -54.134 flat angles P-C4'-P energy: -37.186 tors. eta vs tors. theta energy: -71.679 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: 3, replica: 8 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -1002.594666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.594666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.794666 (E_RNA) where: Base-Base interactions energy: -614.897 where: short stacking energy: -262.749 Base-Backbone interact. energy: -1.312 local terms energy: -267.585826 where: bonds (distance) C4'-P energy: -43.370 bonds (distance) P-C4' energy: -55.431 flat angles C4'-P-C4' energy: -55.816 flat angles P-C4'-P energy: -33.514 tors. eta vs tors. theta energy: -79.456 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: 4, replica: 3 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -952.203371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.203371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.803371 (E_RNA) where: Base-Base interactions energy: -579.571 where: short stacking energy: -250.063 Base-Backbone interact. energy: -2.420 local terms energy: -247.812216 where: bonds (distance) C4'-P energy: -51.079 bonds (distance) P-C4' energy: -38.118 flat angles C4'-P-C4' energy: -54.015 flat angles P-C4'-P energy: -35.244 tors. eta vs tors. theta energy: -69.357 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: 5, replica: 7 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -939.433277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.433277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.833277 (E_RNA) where: Base-Base interactions energy: -549.256 where: short stacking energy: -216.760 Base-Backbone interact. energy: 1.383 local terms energy: -270.960738 where: bonds (distance) C4'-P energy: -45.335 bonds (distance) P-C4' energy: -57.407 flat angles C4'-P-C4' energy: -58.980 flat angles P-C4'-P energy: -45.856 tors. eta vs tors. theta energy: -63.382 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: 6, replica: 5 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -914.679462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.679462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.479462 (E_RNA) where: Base-Base interactions energy: -545.515 where: short stacking energy: -241.606 Base-Backbone interact. energy: -0.563 local terms energy: -253.401562 where: bonds (distance) C4'-P energy: -39.862 bonds (distance) P-C4' energy: -50.491 flat angles C4'-P-C4' energy: -52.497 flat angles P-C4'-P energy: -44.439 tors. eta vs tors. theta energy: -66.112 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: 4 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -793.928189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.928189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.328189 (E_RNA) where: Base-Base interactions energy: -442.342 where: short stacking energy: -198.137 Base-Backbone interact. energy: -0.243 local terms energy: -230.742963 where: bonds (distance) C4'-P energy: -49.030 bonds (distance) P-C4' energy: -44.783 flat angles C4'-P-C4' energy: -54.890 flat angles P-C4'-P energy: -35.192 tors. eta vs tors. theta energy: -46.848 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: 9 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -706.536812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.536812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.736812 (E_RNA) where: Base-Base interactions energy: -400.424 where: short stacking energy: -153.931 Base-Backbone interact. energy: -1.812 local terms energy: -185.501347 where: bonds (distance) C4'-P energy: -42.628 bonds (distance) P-C4' energy: -41.442 flat angles C4'-P-C4' energy: -45.652 flat angles P-C4'-P energy: -30.117 tors. eta vs tors. theta energy: -25.662 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: 9, replica: 1 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -726.264762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.264762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.464762 (E_RNA) where: Base-Base interactions energy: -404.200 where: short stacking energy: -176.938 Base-Backbone interact. energy: -1.123 local terms energy: -202.142113 where: bonds (distance) C4'-P energy: -35.324 bonds (distance) P-C4' energy: -46.615 flat angles C4'-P-C4' energy: -54.178 flat angles P-C4'-P energy: -31.789 tors. eta vs tors. theta energy: -34.237 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: 10, replica: 6 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -674.508774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.508774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.708774 (E_RNA) where: Base-Base interactions energy: -369.897 where: short stacking energy: -140.909 Base-Backbone interact. energy: -0.982 local terms energy: -184.830199 where: bonds (distance) C4'-P energy: -37.004 bonds (distance) P-C4' energy: -34.545 flat angles C4'-P-C4' energy: -46.287 flat angles P-C4'-P energy: -32.677 tors. eta vs tors. theta energy: -34.318 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: 1, replica: 10 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -1077.235995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.235995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.435995 (E_RNA) where: Base-Base interactions energy: -684.130 where: short stacking energy: -266.121 Base-Backbone interact. energy: -1.915 local terms energy: -272.391087 where: bonds (distance) C4'-P energy: -58.416 bonds (distance) P-C4' energy: -56.195 flat angles C4'-P-C4' energy: -60.510 flat angles P-C4'-P energy: -38.236 tors. eta vs tors. theta energy: -59.034 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: 2, replica: 2 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -1018.361646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.361646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.361646 (E_RNA) where: Base-Base interactions energy: -606.718 where: short stacking energy: -274.018 Base-Backbone interact. energy: -1.014 local terms energy: -293.630412 where: bonds (distance) C4'-P energy: -56.202 bonds (distance) P-C4' energy: -56.275 flat angles C4'-P-C4' energy: -63.695 flat angles P-C4'-P energy: -38.384 tors. eta vs tors. theta energy: -79.074 Dist. restrs. and SS energy: -117.000 (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: 418 Temperature: 1.000000 Total energy: -1004.194325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.194325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.194325 (E_RNA) where: Base-Base interactions energy: -607.133 where: short stacking energy: -259.093 Base-Backbone interact. energy: -2.031 local terms energy: -278.030854 where: bonds (distance) C4'-P energy: -48.267 bonds (distance) P-C4' energy: -55.007 flat angles C4'-P-C4' energy: -57.809 flat angles P-C4'-P energy: -41.050 tors. eta vs tors. theta energy: -75.899 Dist. restrs. and SS energy: -117.000 (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: 8 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -982.648100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.648100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.248100 (E_RNA) where: Base-Base interactions energy: -591.539 where: short stacking energy: -246.160 Base-Backbone interact. energy: -0.311 local terms energy: -268.397373 where: bonds (distance) C4'-P energy: -51.700 bonds (distance) P-C4' energy: -47.215 flat angles C4'-P-C4' energy: -63.370 flat angles P-C4'-P energy: -31.383 tors. eta vs tors. theta energy: -74.729 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: 5, replica: 7 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -948.187899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.187899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.787899 (E_RNA) where: Base-Base interactions energy: -571.048 where: short stacking energy: -236.432 Base-Backbone interact. energy: -1.433 local terms energy: -253.307626 where: bonds (distance) C4'-P energy: -54.456 bonds (distance) P-C4' energy: -48.056 flat angles C4'-P-C4' energy: -50.051 flat angles P-C4'-P energy: -35.335 tors. eta vs tors. theta energy: -65.410 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: 6, replica: 5 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -895.784217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.784217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.984217 (E_RNA) where: Base-Base interactions energy: -518.187 where: short stacking energy: -195.068 Base-Backbone interact. energy: 0.656 local terms energy: -259.453199 where: bonds (distance) C4'-P energy: -49.585 bonds (distance) P-C4' energy: -59.593 flat angles C4'-P-C4' energy: -53.971 flat angles P-C4'-P energy: -36.892 tors. eta vs tors. theta energy: -59.411 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: 4 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -775.502494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.502494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.102494 (E_RNA) where: Base-Base interactions energy: -424.875 where: short stacking energy: -182.170 Base-Backbone interact. energy: -0.530 local terms energy: -227.697701 where: bonds (distance) C4'-P energy: -47.807 bonds (distance) P-C4' energy: -49.601 flat angles C4'-P-C4' energy: -45.196 flat angles P-C4'-P energy: -39.362 tors. eta vs tors. theta energy: -45.731 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: 8, replica: 9 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -732.888429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.888429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.488429 (E_RNA) where: Base-Base interactions energy: -387.906 where: short stacking energy: -156.887 Base-Backbone interact. energy: -1.262 local terms energy: -221.320406 where: bonds (distance) C4'-P energy: -44.059 bonds (distance) P-C4' energy: -49.058 flat angles C4'-P-C4' energy: -52.125 flat angles P-C4'-P energy: -39.248 tors. eta vs tors. theta energy: -36.830 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: 9, replica: 1 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -718.857930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.857930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.257930 (E_RNA) where: Base-Base interactions energy: -401.737 where: short stacking energy: -161.679 Base-Backbone interact. energy: -0.601 local terms energy: -195.919522 where: bonds (distance) C4'-P energy: -37.253 bonds (distance) P-C4' energy: -36.215 flat angles C4'-P-C4' energy: -51.551 flat angles P-C4'-P energy: -39.625 tors. eta vs tors. theta energy: -31.276 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: 10, replica: 6 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -665.801931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.801931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.201931 (E_RNA) where: Base-Base interactions energy: -362.003 where: short stacking energy: -136.640 Base-Backbone interact. energy: 1.419 local terms energy: -184.617986 where: bonds (distance) C4'-P energy: -44.572 bonds (distance) P-C4' energy: -37.258 flat angles C4'-P-C4' energy: -54.826 flat angles P-C4'-P energy: -27.698 tors. eta vs tors. theta energy: -20.264 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: 1, replica: 10 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -1061.398094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.398094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.798094 (E_RNA) where: Base-Base interactions energy: -664.637 where: short stacking energy: -268.429 Base-Backbone interact. energy: 0.357 local terms energy: -276.518983 where: bonds (distance) C4'-P energy: -59.453 bonds (distance) P-C4' energy: -56.899 flat angles C4'-P-C4' energy: -55.532 flat angles P-C4'-P energy: -36.247 tors. eta vs tors. theta energy: -68.388 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: 2, replica: 2 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -1022.769388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.769388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.369388 (E_RNA) where: Base-Base interactions energy: -625.714 where: short stacking energy: -256.804 Base-Backbone interact. energy: -0.744 local terms energy: -273.911745 where: bonds (distance) C4'-P energy: -50.698 bonds (distance) P-C4' energy: -53.815 flat angles C4'-P-C4' energy: -49.558 flat angles P-C4'-P energy: -38.998 tors. eta vs tors. theta energy: -80.843 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: 3, replica: 3 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -1002.874467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.874467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.274467 (E_RNA) where: Base-Base interactions energy: -593.151 where: short stacking energy: -250.928 Base-Backbone interact. energy: -2.806 local terms energy: -286.317376 where: bonds (distance) C4'-P energy: -50.280 bonds (distance) P-C4' energy: -55.218 flat angles C4'-P-C4' energy: -57.797 flat angles P-C4'-P energy: -40.738 tors. eta vs tors. theta energy: -82.284 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: 4, replica: 8 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -969.029539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.029539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.229539 (E_RNA) where: Base-Base interactions energy: -595.357 where: short stacking energy: -236.790 Base-Backbone interact. energy: -2.389 local terms energy: -252.483240 where: bonds (distance) C4'-P energy: -47.369 bonds (distance) P-C4' energy: -43.636 flat angles C4'-P-C4' energy: -62.358 flat angles P-C4'-P energy: -33.072 tors. eta vs tors. theta energy: -66.049 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: 5, replica: 7 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -932.186348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.186348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.586348 (E_RNA) where: Base-Base interactions energy: -547.130 where: short stacking energy: -222.734 Base-Backbone interact. energy: -1.492 local terms energy: -262.964348 where: bonds (distance) C4'-P energy: -50.467 bonds (distance) P-C4' energy: -50.663 flat angles C4'-P-C4' energy: -52.516 flat angles P-C4'-P energy: -40.767 tors. eta vs tors. theta energy: -68.551 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: 6, replica: 5 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -910.894649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.894649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.094649 (E_RNA) where: Base-Base interactions energy: -544.017 where: short stacking energy: -204.140 Base-Backbone interact. energy: 1.086 local terms energy: -249.163473 where: bonds (distance) C4'-P energy: -46.831 bonds (distance) P-C4' energy: -53.271 flat angles C4'-P-C4' energy: -57.642 flat angles P-C4'-P energy: -38.343 tors. eta vs tors. theta energy: -53.075 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: 4 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -771.601750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.601750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.601750 (E_RNA) where: Base-Base interactions energy: -449.499 where: short stacking energy: -187.791 Base-Backbone interact. energy: 1.421 local terms energy: -206.523471 where: bonds (distance) C4'-P energy: -43.078 bonds (distance) P-C4' energy: -41.115 flat angles C4'-P-C4' energy: -41.972 flat angles P-C4'-P energy: -32.422 tors. eta vs tors. theta energy: -47.936 Dist. restrs. and SS energy: -117.000 (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: 419 Temperature: 1.250000 Total energy: -734.409811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.409811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.609811 (E_RNA) where: Base-Base interactions energy: -397.685 where: short stacking energy: -168.049 Base-Backbone interact. energy: 0.057 local terms energy: -217.981984 where: bonds (distance) C4'-P energy: -47.416 bonds (distance) P-C4' energy: -43.158 flat angles C4'-P-C4' energy: -48.726 flat angles P-C4'-P energy: -35.933 tors. eta vs tors. theta energy: -42.749 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: 9, replica: 9 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -689.469979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.469979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.269979 (E_RNA) where: Base-Base interactions energy: -385.091 where: short stacking energy: -160.455 Base-Backbone interact. energy: 0.370 local terms energy: -189.548856 where: bonds (distance) C4'-P energy: -45.467 bonds (distance) P-C4' energy: -43.018 flat angles C4'-P-C4' energy: -48.364 flat angles P-C4'-P energy: -23.152 tors. eta vs tors. theta energy: -29.548 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: 10, replica: 6 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -670.891502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.891502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.291502 (E_RNA) where: Base-Base interactions energy: -377.922 where: short stacking energy: -157.519 Base-Backbone interact. energy: -0.896 local terms energy: -171.474114 where: bonds (distance) C4'-P energy: -33.972 bonds (distance) P-C4' energy: -48.547 flat angles C4'-P-C4' energy: -38.212 flat angles P-C4'-P energy: -27.906 tors. eta vs tors. theta energy: -22.837 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: 1, replica: 10 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -1068.528704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.528704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.328704 (E_RNA) where: Base-Base interactions energy: -675.670 where: short stacking energy: -273.408 Base-Backbone interact. energy: -2.177 local terms energy: -275.481466 where: bonds (distance) C4'-P energy: -53.410 bonds (distance) P-C4' energy: -55.009 flat angles C4'-P-C4' energy: -61.030 flat angles P-C4'-P energy: -33.608 tors. eta vs tors. theta energy: -72.424 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: 2, replica: 2 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -1010.274499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.274499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.674499 (E_RNA) where: Base-Base interactions energy: -600.289 where: short stacking energy: -258.871 Base-Backbone interact. energy: 0.301 local terms energy: -289.686036 where: bonds (distance) C4'-P energy: -52.581 bonds (distance) P-C4' energy: -52.843 flat angles C4'-P-C4' energy: -60.320 flat angles P-C4'-P energy: -44.336 tors. eta vs tors. theta energy: -79.606 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: 3, replica: 3 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -996.243822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.243822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.643822 (E_RNA) where: Base-Base interactions energy: -595.406 where: short stacking energy: -251.961 Base-Backbone interact. energy: -0.123 local terms energy: -280.114296 where: bonds (distance) C4'-P energy: -62.387 bonds (distance) P-C4' energy: -50.037 flat angles C4'-P-C4' energy: -65.668 flat angles P-C4'-P energy: -36.456 tors. eta vs tors. theta energy: -65.566 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: 4, replica: 8 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -975.255434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.255434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.855434 (E_RNA) where: Base-Base interactions energy: -575.308 where: short stacking energy: -268.338 Base-Backbone interact. energy: -0.676 local terms energy: -276.870867 where: bonds (distance) C4'-P energy: -46.182 bonds (distance) P-C4' energy: -45.299 flat angles C4'-P-C4' energy: -61.213 flat angles P-C4'-P energy: -46.254 tors. eta vs tors. theta energy: -77.923 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: 5, replica: 7 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -952.013779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.013779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.213779 (E_RNA) where: Base-Base interactions energy: -566.462 where: short stacking energy: -239.610 Base-Backbone interact. energy: 1.676 local terms energy: -268.427639 where: bonds (distance) C4'-P energy: -49.922 bonds (distance) P-C4' energy: -47.188 flat angles C4'-P-C4' energy: -59.295 flat angles P-C4'-P energy: -41.936 tors. eta vs tors. theta energy: -70.086 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: 6, replica: 5 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -886.664078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.664078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.264078 (E_RNA) where: Base-Base interactions energy: -515.858 where: short stacking energy: -206.725 Base-Backbone interact. energy: -0.721 local terms energy: -247.684578 where: bonds (distance) C4'-P energy: -49.509 bonds (distance) P-C4' energy: -53.085 flat angles C4'-P-C4' energy: -50.106 flat angles P-C4'-P energy: -36.393 tors. eta vs tors. theta energy: -58.592 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: 7, replica: 1 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -774.663463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.663463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.063463 (E_RNA) where: Base-Base interactions energy: -439.319 where: short stacking energy: -176.841 Base-Backbone interact. energy: -2.426 local terms energy: -212.318642 where: bonds (distance) C4'-P energy: -44.237 bonds (distance) P-C4' energy: -50.982 flat angles C4'-P-C4' energy: -48.032 flat angles P-C4'-P energy: -26.088 tors. eta vs tors. theta energy: -42.980 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: 4 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -783.797955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.797955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.197955 (E_RNA) where: Base-Base interactions energy: -458.649 where: short stacking energy: -203.405 Base-Backbone interact. energy: -1.335 local terms energy: -203.214534 where: bonds (distance) C4'-P energy: -45.308 bonds (distance) P-C4' energy: -30.780 flat angles C4'-P-C4' energy: -42.714 flat angles P-C4'-P energy: -35.272 tors. eta vs tors. theta energy: -49.141 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: 9, replica: 6 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -651.178698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.178698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.978698 (E_RNA) where: Base-Base interactions energy: -364.833 where: short stacking energy: -129.642 Base-Backbone interact. energy: -0.501 local terms energy: -170.644680 where: bonds (distance) C4'-P energy: -38.187 bonds (distance) P-C4' energy: -54.190 flat angles C4'-P-C4' energy: -29.606 flat angles P-C4'-P energy: -22.256 tors. eta vs tors. theta energy: -26.405 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: 10, replica: 9 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -691.749753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.749753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.749753 (E_RNA) where: Base-Base interactions energy: -385.800 where: short stacking energy: -161.897 Base-Backbone interact. energy: -0.400 local terms energy: -188.549926 where: bonds (distance) C4'-P energy: -38.626 bonds (distance) P-C4' energy: -44.845 flat angles C4'-P-C4' energy: -49.968 flat angles P-C4'-P energy: -28.928 tors. eta vs tors. theta energy: -26.182 Dist. restrs. and SS energy: -117.000 (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: 421 Temperature: 0.900000 Total energy: -1077.415775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.415775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.815775 (E_RNA) where: Base-Base interactions energy: -677.773 where: short stacking energy: -261.697 Base-Backbone interact. energy: 0.110 local terms energy: -279.152678 where: bonds (distance) C4'-P energy: -57.302 bonds (distance) P-C4' energy: -54.479 flat angles C4'-P-C4' energy: -57.799 flat angles P-C4'-P energy: -43.698 tors. eta vs tors. theta energy: -65.875 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: 2, replica: 2 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -1013.627924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.627924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.227924 (E_RNA) where: Base-Base interactions energy: -617.034 where: short stacking energy: -253.030 Base-Backbone interact. energy: 1.277 local terms energy: -275.471038 where: bonds (distance) C4'-P energy: -50.216 bonds (distance) P-C4' energy: -51.358 flat angles C4'-P-C4' energy: -61.135 flat angles P-C4'-P energy: -38.657 tors. eta vs tors. theta energy: -74.104 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: 3, replica: 3 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -980.282418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.282418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.882418 (E_RNA) where: Base-Base interactions energy: -576.982 where: short stacking energy: -239.160 Base-Backbone interact. energy: -0.721 local terms energy: -280.179310 where: bonds (distance) C4'-P energy: -57.975 bonds (distance) P-C4' energy: -54.186 flat angles C4'-P-C4' energy: -61.559 flat angles P-C4'-P energy: -36.559 tors. eta vs tors. theta energy: -69.900 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: 4, replica: 8 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -946.479729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.479729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.879729 (E_RNA) where: Base-Base interactions energy: -566.524 where: short stacking energy: -226.959 Base-Backbone interact. energy: -0.648 local terms energy: -258.707359 where: bonds (distance) C4'-P energy: -43.294 bonds (distance) P-C4' energy: -46.155 flat angles C4'-P-C4' energy: -57.676 flat angles P-C4'-P energy: -43.455 tors. eta vs tors. theta energy: -68.128 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: 5, replica: 7 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -934.896950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.896950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.296950 (E_RNA) where: Base-Base interactions energy: -554.062 where: short stacking energy: -211.495 Base-Backbone interact. energy: -1.383 local terms energy: -258.851242 where: bonds (distance) C4'-P energy: -48.434 bonds (distance) P-C4' energy: -57.329 flat angles C4'-P-C4' energy: -61.983 flat angles P-C4'-P energy: -30.401 tors. eta vs tors. theta energy: -60.705 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: 6, replica: 5 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -920.684698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.684698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.484698 (E_RNA) where: Base-Base interactions energy: -556.295 where: short stacking energy: -239.192 Base-Backbone interact. energy: -0.642 local terms energy: -248.547125 where: bonds (distance) C4'-P energy: -44.324 bonds (distance) P-C4' energy: -51.392 flat angles C4'-P-C4' energy: -49.586 flat angles P-C4'-P energy: -33.985 tors. eta vs tors. theta energy: -69.260 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: 1 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -752.326534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.326534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.726534 (E_RNA) where: Base-Base interactions energy: -408.021 where: short stacking energy: -182.155 Base-Backbone interact. energy: 1.236 local terms energy: -224.941393 where: bonds (distance) C4'-P energy: -49.980 bonds (distance) P-C4' energy: -44.782 flat angles C4'-P-C4' energy: -51.750 flat angles P-C4'-P energy: -29.537 tors. eta vs tors. theta energy: -48.893 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: 4 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -832.549858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.549858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.949858 (E_RNA) where: Base-Base interactions energy: -484.405 where: short stacking energy: -187.442 Base-Backbone interact. energy: -1.612 local terms energy: -225.932982 where: bonds (distance) C4'-P energy: -49.766 bonds (distance) P-C4' energy: -53.885 flat angles C4'-P-C4' energy: -47.371 flat angles P-C4'-P energy: -27.431 tors. eta vs tors. theta energy: -47.480 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: 9, replica: 6 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -664.887692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.887692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.087692 (E_RNA) where: Base-Base interactions energy: -347.278 where: short stacking energy: -140.034 Base-Backbone interact. energy: -1.197 local terms energy: -197.612521 where: bonds (distance) C4'-P energy: -45.419 bonds (distance) P-C4' energy: -49.865 flat angles C4'-P-C4' energy: -46.359 flat angles P-C4'-P energy: -36.278 tors. eta vs tors. theta energy: -19.692 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: 10, replica: 9 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -674.804142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.804142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.204142 (E_RNA) where: Base-Base interactions energy: -360.913 where: short stacking energy: -149.879 Base-Backbone interact. energy: -2.226 local terms energy: -209.064809 where: bonds (distance) C4'-P energy: -47.893 bonds (distance) P-C4' energy: -38.710 flat angles C4'-P-C4' energy: -55.395 flat angles P-C4'-P energy: -35.748 tors. eta vs tors. theta energy: -31.319 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: 1, replica: 10 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -1065.952631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.952631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.552631 (E_RNA) where: Base-Base interactions energy: -673.988 where: short stacking energy: -261.281 Base-Backbone interact. energy: 1.940 local terms energy: -271.504549 where: bonds (distance) C4'-P energy: -45.607 bonds (distance) P-C4' energy: -52.403 flat angles C4'-P-C4' energy: -62.011 flat angles P-C4'-P energy: -43.518 tors. eta vs tors. theta energy: -67.965 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: 2, replica: 2 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -993.229576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.229576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.829576 (E_RNA) where: Base-Base interactions energy: -604.781 where: short stacking energy: -243.186 Base-Backbone interact. energy: -2.878 local terms energy: -263.170660 where: bonds (distance) C4'-P energy: -49.649 bonds (distance) P-C4' energy: -50.306 flat angles C4'-P-C4' energy: -59.448 flat angles P-C4'-P energy: -37.819 tors. eta vs tors. theta energy: -65.948 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: 3, replica: 8 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -983.489260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.489260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.089260 (E_RNA) where: Base-Base interactions energy: -585.699 where: short stacking energy: -243.020 Base-Backbone interact. energy: -0.908 local terms energy: -274.482065 where: bonds (distance) C4'-P energy: -53.934 bonds (distance) P-C4' energy: -49.595 flat angles C4'-P-C4' energy: -57.005 flat angles P-C4'-P energy: -37.390 tors. eta vs tors. theta energy: -76.559 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: 4, replica: 3 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -972.031748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.031748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.431748 (E_RNA) where: Base-Base interactions energy: -577.803 where: short stacking energy: -237.169 Base-Backbone interact. energy: -1.343 local terms energy: -272.285488 where: bonds (distance) C4'-P energy: -56.652 bonds (distance) P-C4' energy: -46.149 flat angles C4'-P-C4' energy: -60.773 flat angles P-C4'-P energy: -34.737 tors. eta vs tors. theta energy: -73.974 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: 5, replica: 7 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -927.576015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.576015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.976015 (E_RNA) where: Base-Base interactions energy: -563.523 where: short stacking energy: -223.310 Base-Backbone interact. energy: -1.493 local terms energy: -241.959805 where: bonds (distance) C4'-P energy: -42.942 bonds (distance) P-C4' energy: -43.962 flat angles C4'-P-C4' energy: -57.030 flat angles P-C4'-P energy: -37.670 tors. eta vs tors. theta energy: -60.355 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: 6, replica: 5 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -883.097724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.097724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.297724 (E_RNA) where: Base-Base interactions energy: -512.338 where: short stacking energy: -204.335 Base-Backbone interact. energy: -0.836 local terms energy: -251.123988 where: bonds (distance) C4'-P energy: -50.859 bonds (distance) P-C4' energy: -46.131 flat angles C4'-P-C4' energy: -61.288 flat angles P-C4'-P energy: -41.685 tors. eta vs tors. theta energy: -51.160 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: 1 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -799.824566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.824566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.824566 (E_RNA) where: Base-Base interactions energy: -473.126 where: short stacking energy: -202.342 Base-Backbone interact. energy: 1.470 local terms energy: -211.168932 where: bonds (distance) C4'-P energy: -34.876 bonds (distance) P-C4' energy: -44.249 flat angles C4'-P-C4' energy: -54.611 flat angles P-C4'-P energy: -27.542 tors. eta vs tors. theta energy: -49.891 Dist. restrs. and SS energy: -117.000 (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: 4 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -797.080810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.080810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.280810 (E_RNA) where: Base-Base interactions energy: -448.150 where: short stacking energy: -187.311 Base-Backbone interact. energy: -1.189 local terms energy: -228.941589 where: bonds (distance) C4'-P energy: -45.503 bonds (distance) P-C4' energy: -48.363 flat angles C4'-P-C4' energy: -42.898 flat angles P-C4'-P energy: -36.920 tors. eta vs tors. theta energy: -55.258 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: 9, replica: 6 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -675.527930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.527930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.927930 (E_RNA) where: Base-Base interactions energy: -392.274 where: short stacking energy: -160.851 Base-Backbone interact. energy: 1.414 local terms energy: -164.067500 where: bonds (distance) C4'-P energy: -34.151 bonds (distance) P-C4' energy: -39.148 flat angles C4'-P-C4' energy: -40.544 flat angles P-C4'-P energy: -30.057 tors. eta vs tors. theta energy: -20.167 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: 10, replica: 9 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -646.196651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.196651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.396651 (E_RNA) where: Base-Base interactions energy: -347.054 where: short stacking energy: -140.375 Base-Backbone interact. energy: -4.442 local terms energy: -184.900315 where: bonds (distance) C4'-P energy: -44.158 bonds (distance) P-C4' energy: -59.606 flat angles C4'-P-C4' energy: -33.996 flat angles P-C4'-P energy: -26.907 tors. eta vs tors. theta energy: -20.233 Dist. restrs. and SS energy: -109.800 (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: 423 Temperature: 0.900000 Total energy: -1075.618787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.618787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.218787 (E_RNA) where: Base-Base interactions energy: -660.737 where: short stacking energy: -270.593 Base-Backbone interact. energy: -2.163 local terms energy: -290.318821 where: bonds (distance) C4'-P energy: -57.801 bonds (distance) P-C4' energy: -60.067 flat angles C4'-P-C4' energy: -59.525 flat angles P-C4'-P energy: -41.888 tors. eta vs tors. theta energy: -71.037 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: 2, replica: 2 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -1001.252768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.252768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.652768 (E_RNA) where: Base-Base interactions energy: -606.339 where: short stacking energy: -253.555 Base-Backbone interact. energy: -0.210 local terms energy: -274.104412 where: bonds (distance) C4'-P energy: -51.439 bonds (distance) P-C4' energy: -49.582 flat angles C4'-P-C4' energy: -54.216 flat angles P-C4'-P energy: -47.706 tors. eta vs tors. theta energy: -71.161 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: 3, replica: 8 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -994.136038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.136038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.536038 (E_RNA) where: Base-Base interactions energy: -589.984 where: short stacking energy: -253.848 Base-Backbone interact. energy: 0.738 local terms energy: -284.290601 where: bonds (distance) C4'-P energy: -60.362 bonds (distance) P-C4' energy: -55.063 flat angles C4'-P-C4' energy: -55.984 flat angles P-C4'-P energy: -34.896 tors. eta vs tors. theta energy: -77.985 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: 4, replica: 7 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -968.087635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.087635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.687635 (E_RNA) where: Base-Base interactions energy: -579.877 where: short stacking energy: -231.817 Base-Backbone interact. energy: -0.570 local terms energy: -265.240749 where: bonds (distance) C4'-P energy: -58.985 bonds (distance) P-C4' energy: -50.162 flat angles C4'-P-C4' energy: -58.095 flat angles P-C4'-P energy: -34.265 tors. eta vs tors. theta energy: -63.734 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: 5, replica: 3 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -940.736673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.736673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.336673 (E_RNA) where: Base-Base interactions energy: -567.808 where: short stacking energy: -213.740 Base-Backbone interact. energy: -1.439 local terms energy: -249.089634 where: bonds (distance) C4'-P energy: -47.068 bonds (distance) P-C4' energy: -50.192 flat angles C4'-P-C4' energy: -49.189 flat angles P-C4'-P energy: -39.874 tors. eta vs tors. theta energy: -62.766 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: 6, replica: 5 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -889.270601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.270601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.670601 (E_RNA) where: Base-Base interactions energy: -526.475 where: short stacking energy: -214.305 Base-Backbone interact. energy: -0.732 local terms energy: -241.464013 where: bonds (distance) C4'-P energy: -55.038 bonds (distance) P-C4' energy: -46.620 flat angles C4'-P-C4' energy: -51.042 flat angles P-C4'-P energy: -30.755 tors. eta vs tors. theta energy: -58.009 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: 7, replica: 1 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -779.670616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.670616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.270616 (E_RNA) where: Base-Base interactions energy: -459.521 where: short stacking energy: -194.879 Base-Backbone interact. energy: 1.198 local terms energy: -198.947399 where: bonds (distance) C4'-P energy: -24.735 bonds (distance) P-C4' energy: -50.266 flat angles C4'-P-C4' energy: -45.621 flat angles P-C4'-P energy: -24.620 tors. eta vs tors. theta energy: -53.706 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: 8, replica: 4 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -776.691306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.691306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.091306 (E_RNA) where: Base-Base interactions energy: -460.513 where: short stacking energy: -181.283 Base-Backbone interact. energy: -0.777 local terms energy: -194.800851 where: bonds (distance) C4'-P energy: -35.499 bonds (distance) P-C4' energy: -37.962 flat angles C4'-P-C4' energy: -44.631 flat angles P-C4'-P energy: -31.526 tors. eta vs tors. theta energy: -45.183 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: 9, replica: 6 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -673.494428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.494428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.694428 (E_RNA) where: Base-Base interactions energy: -353.934 where: short stacking energy: -138.040 Base-Backbone interact. energy: 3.114 local terms energy: -203.873813 where: bonds (distance) C4'-P energy: -53.250 bonds (distance) P-C4' energy: -43.696 flat angles C4'-P-C4' energy: -49.105 flat angles P-C4'-P energy: -32.584 tors. eta vs tors. theta energy: -25.238 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: 10, replica: 9 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -675.630976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.630976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.030976 (E_RNA) where: Base-Base interactions energy: -394.595 where: short stacking energy: -153.123 Base-Backbone interact. energy: 2.149 local terms energy: -171.585160 where: bonds (distance) C4'-P energy: -26.943 bonds (distance) P-C4' energy: -56.866 flat angles C4'-P-C4' energy: -38.691 flat angles P-C4'-P energy: -23.077 tors. eta vs tors. theta energy: -26.009 Dist. restrs. and SS energy: -111.600 (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: 10 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -1073.578029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.578029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.178029 (E_RNA) where: Base-Base interactions energy: -673.112 where: short stacking energy: -277.329 Base-Backbone interact. energy: -1.893 local terms energy: -276.173600 where: bonds (distance) C4'-P energy: -51.799 bonds (distance) P-C4' energy: -43.302 flat angles C4'-P-C4' energy: -69.020 flat angles P-C4'-P energy: -43.141 tors. eta vs tors. theta energy: -68.912 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: 2, replica: 2 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -992.548013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.548013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.748013 (E_RNA) where: Base-Base interactions energy: -578.140 where: short stacking energy: -255.217 Base-Backbone interact. energy: -1.022 local terms energy: -294.585966 where: bonds (distance) C4'-P energy: -51.487 bonds (distance) P-C4' energy: -59.225 flat angles C4'-P-C4' energy: -60.820 flat angles P-C4'-P energy: -44.903 tors. eta vs tors. theta energy: -78.151 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: 3, replica: 8 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -993.123796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.123796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.723796 (E_RNA) where: Base-Base interactions energy: -604.425 where: short stacking energy: -247.006 Base-Backbone interact. energy: -0.879 local terms energy: -265.419679 where: bonds (distance) C4'-P energy: -50.906 bonds (distance) P-C4' energy: -55.990 flat angles C4'-P-C4' energy: -51.620 flat angles P-C4'-P energy: -30.769 tors. eta vs tors. theta energy: -76.135 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: 4, replica: 7 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -964.510537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.510537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.110537 (E_RNA) where: Base-Base interactions energy: -582.842 where: short stacking energy: -239.356 Base-Backbone interact. energy: -1.524 local terms energy: -257.744536 where: bonds (distance) C4'-P energy: -47.078 bonds (distance) P-C4' energy: -48.733 flat angles C4'-P-C4' energy: -52.589 flat angles P-C4'-P energy: -37.143 tors. eta vs tors. theta energy: -72.202 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: 5, replica: 3 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -944.997219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.997219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.197219 (E_RNA) where: Base-Base interactions energy: -565.242 where: short stacking energy: -232.981 Base-Backbone interact. energy: -1.762 local terms energy: -259.192975 where: bonds (distance) C4'-P energy: -59.875 bonds (distance) P-C4' energy: -50.906 flat angles C4'-P-C4' energy: -47.557 flat angles P-C4'-P energy: -30.769 tors. eta vs tors. theta energy: -70.087 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: 6, replica: 5 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -883.529057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.529057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.929057 (E_RNA) where: Base-Base interactions energy: -526.578 where: short stacking energy: -236.341 Base-Backbone interact. energy: -2.264 local terms energy: -234.086896 where: bonds (distance) C4'-P energy: -37.309 bonds (distance) P-C4' energy: -54.285 flat angles C4'-P-C4' energy: -54.499 flat angles P-C4'-P energy: -25.868 tors. eta vs tors. theta energy: -62.125 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: 7, replica: 4 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -808.757192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.757192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.557192 (E_RNA) where: Base-Base interactions energy: -481.790 where: short stacking energy: -190.016 Base-Backbone interact. energy: -1.286 local terms energy: -210.481945 where: bonds (distance) C4'-P energy: -38.714 bonds (distance) P-C4' energy: -52.016 flat angles C4'-P-C4' energy: -49.174 flat angles P-C4'-P energy: -24.713 tors. eta vs tors. theta energy: -45.866 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: 8, replica: 1 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -779.690415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.690415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.890415 (E_RNA) where: Base-Base interactions energy: -469.891 where: short stacking energy: -190.104 Base-Backbone interact. energy: -0.688 local terms energy: -190.311594 where: bonds (distance) C4'-P energy: -44.003 bonds (distance) P-C4' energy: -35.074 flat angles C4'-P-C4' energy: -44.757 flat angles P-C4'-P energy: -13.955 tors. eta vs tors. theta energy: -52.522 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: 9, replica: 6 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -689.904573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.904573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.104573 (E_RNA) where: Base-Base interactions energy: -387.987 where: short stacking energy: -161.683 Base-Backbone interact. energy: -0.547 local terms energy: -182.570037 where: bonds (distance) C4'-P energy: -53.408 bonds (distance) P-C4' energy: -32.578 flat angles C4'-P-C4' energy: -38.457 flat angles P-C4'-P energy: -24.067 tors. eta vs tors. theta energy: -34.060 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: 10, replica: 9 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -669.491477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.491477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.891477 (E_RNA) where: Base-Base interactions energy: -380.852 where: short stacking energy: -155.319 Base-Backbone interact. energy: -1.017 local terms energy: -167.022232 where: bonds (distance) C4'-P energy: -44.992 bonds (distance) P-C4' energy: -44.407 flat angles C4'-P-C4' energy: -40.810 flat angles P-C4'-P energy: -13.455 tors. eta vs tors. theta energy: -23.359 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: 1, replica: 10 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -1071.101596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.101596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.701596 (E_RNA) where: Base-Base interactions energy: -671.242 where: short stacking energy: -255.629 Base-Backbone interact. energy: -1.144 local terms energy: -276.316501 where: bonds (distance) C4'-P energy: -52.493 bonds (distance) P-C4' energy: -53.697 flat angles C4'-P-C4' energy: -56.178 flat angles P-C4'-P energy: -47.218 tors. eta vs tors. theta energy: -66.730 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: 2, replica: 8 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -1016.763850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.763850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.363850 (E_RNA) where: Base-Base interactions energy: -627.846 where: short stacking energy: -261.125 Base-Backbone interact. energy: -1.468 local terms energy: -265.049889 where: bonds (distance) C4'-P energy: -43.466 bonds (distance) P-C4' energy: -53.421 flat angles C4'-P-C4' energy: -57.037 flat angles P-C4'-P energy: -39.970 tors. eta vs tors. theta energy: -71.155 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: 3, replica: 2 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -992.171308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.171308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.571308 (E_RNA) where: Base-Base interactions energy: -601.071 where: short stacking energy: -250.768 Base-Backbone interact. energy: -2.270 local terms energy: -268.229979 where: bonds (distance) C4'-P energy: -57.498 bonds (distance) P-C4' energy: -48.948 flat angles C4'-P-C4' energy: -56.119 flat angles P-C4'-P energy: -34.468 tors. eta vs tors. theta energy: -71.196 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: 4, replica: 7 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -980.621239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.621239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.021239 (E_RNA) where: Base-Base interactions energy: -598.394 where: short stacking energy: -245.485 Base-Backbone interact. energy: -1.452 local terms energy: -260.175585 where: bonds (distance) C4'-P energy: -50.780 bonds (distance) P-C4' energy: -51.081 flat angles C4'-P-C4' energy: -54.097 flat angles P-C4'-P energy: -33.216 tors. eta vs tors. theta energy: -71.003 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: 5, replica: 3 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -944.416768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.416768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.816768 (E_RNA) where: Base-Base interactions energy: -578.770 where: short stacking energy: -231.253 Base-Backbone interact. energy: -0.231 local terms energy: -244.815698 where: bonds (distance) C4'-P energy: -47.990 bonds (distance) P-C4' energy: -42.878 flat angles C4'-P-C4' energy: -57.189 flat angles P-C4'-P energy: -30.775 tors. eta vs tors. theta energy: -65.984 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: 6, replica: 5 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -883.332600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.332600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.932600 (E_RNA) where: Base-Base interactions energy: -524.364 where: short stacking energy: -222.828 Base-Backbone interact. energy: -3.905 local terms energy: -232.663718 where: bonds (distance) C4'-P energy: -51.159 bonds (distance) P-C4' energy: -42.532 flat angles C4'-P-C4' energy: -52.998 flat angles P-C4'-P energy: -25.161 tors. eta vs tors. theta energy: -60.813 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: 7, replica: 4 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -754.507895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.507895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.107895 (E_RNA) where: Base-Base interactions energy: -420.144 where: short stacking energy: -174.735 Base-Backbone interact. energy: -0.036 local terms energy: -211.927675 where: bonds (distance) C4'-P energy: -47.394 bonds (distance) P-C4' energy: -51.774 flat angles C4'-P-C4' energy: -51.186 flat angles P-C4'-P energy: -28.616 tors. eta vs tors. theta energy: -32.957 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: 8, replica: 6 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -691.406894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.406894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.806894 (E_RNA) where: Base-Base interactions energy: -368.102 where: short stacking energy: -147.341 Base-Backbone interact. energy: 0.765 local terms energy: -203.469838 where: bonds (distance) C4'-P energy: -38.024 bonds (distance) P-C4' energy: -46.168 flat angles C4'-P-C4' energy: -51.005 flat angles P-C4'-P energy: -32.700 tors. eta vs tors. theta energy: -35.573 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: 9, replica: 1 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -746.798840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.798840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.798840 (E_RNA) where: Base-Base interactions energy: -407.048 where: short stacking energy: -166.289 Base-Backbone interact. energy: -0.983 local terms energy: -221.768219 where: bonds (distance) C4'-P energy: -50.438 bonds (distance) P-C4' energy: -43.456 flat angles C4'-P-C4' energy: -44.631 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -47.969 Dist. restrs. and SS energy: -117.000 (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: 425 Temperature: 1.350000 Total energy: -711.478255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.478255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.478255 (E_RNA) where: Base-Base interactions energy: -413.361 where: short stacking energy: -169.448 Base-Backbone interact. energy: -1.512 local terms energy: -179.605113 where: bonds (distance) C4'-P energy: -39.135 bonds (distance) P-C4' energy: -46.054 flat angles C4'-P-C4' energy: -48.334 flat angles P-C4'-P energy: -16.612 tors. eta vs tors. theta energy: -29.470 Dist. restrs. and SS energy: -117.000 (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: 426 Temperature: 0.900000 Total energy: -1094.524433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.524433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.124433 (E_RNA) where: Base-Base interactions energy: -696.016 where: short stacking energy: -260.857 Base-Backbone interact. energy: 8.429 local terms energy: -284.537737 where: bonds (distance) C4'-P energy: -53.930 bonds (distance) P-C4' energy: -59.293 flat angles C4'-P-C4' energy: -60.286 flat angles P-C4'-P energy: -44.859 tors. eta vs tors. theta energy: -66.170 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: 2, replica: 8 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -1014.498237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.498237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.098237 (E_RNA) where: Base-Base interactions energy: -606.796 where: short stacking energy: -247.727 Base-Backbone interact. energy: -1.390 local terms energy: -283.912344 where: bonds (distance) C4'-P energy: -52.203 bonds (distance) P-C4' energy: -54.316 flat angles C4'-P-C4' energy: -57.010 flat angles P-C4'-P energy: -42.878 tors. eta vs tors. theta energy: -77.505 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: 3, replica: 2 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -992.472060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.472060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.072060 (E_RNA) where: Base-Base interactions energy: -602.620 where: short stacking energy: -225.037 Base-Backbone interact. energy: -1.190 local terms energy: -266.262161 where: bonds (distance) C4'-P energy: -48.639 bonds (distance) P-C4' energy: -52.619 flat angles C4'-P-C4' energy: -58.559 flat angles P-C4'-P energy: -35.533 tors. eta vs tors. theta energy: -70.913 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: 4, replica: 7 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -948.848407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.848407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.448407 (E_RNA) where: Base-Base interactions energy: -564.412 where: short stacking energy: -235.490 Base-Backbone interact. energy: -1.558 local terms energy: -260.479124 where: bonds (distance) C4'-P energy: -41.764 bonds (distance) P-C4' energy: -53.645 flat angles C4'-P-C4' energy: -63.729 flat angles P-C4'-P energy: -39.317 tors. eta vs tors. theta energy: -62.024 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: 5, replica: 5 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -901.488584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.488584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.688584 (E_RNA) where: Base-Base interactions energy: -535.383 where: short stacking energy: -230.721 Base-Backbone interact. energy: -2.654 local terms energy: -253.651485 where: bonds (distance) C4'-P energy: -46.702 bonds (distance) P-C4' energy: -44.594 flat angles C4'-P-C4' energy: -62.573 flat angles P-C4'-P energy: -33.980 tors. eta vs tors. theta energy: -65.802 Dist. restrs. and SS energy: -109.800 (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: 426 Temperature: 1.150000 Total energy: -918.229249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.229249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.829249 (E_RNA) where: Base-Base interactions energy: -547.110 where: short stacking energy: -230.683 Base-Backbone interact. energy: -0.233 local terms energy: -248.485754 where: bonds (distance) C4'-P energy: -45.825 bonds (distance) P-C4' energy: -43.290 flat angles C4'-P-C4' energy: -60.406 flat angles P-C4'-P energy: -31.494 tors. eta vs tors. theta energy: -67.471 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: 7, replica: 4 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -789.848192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.848192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.048192 (E_RNA) where: Base-Base interactions energy: -466.596 where: short stacking energy: -190.541 Base-Backbone interact. energy: -0.830 local terms energy: -203.622076 where: bonds (distance) C4'-P energy: -42.421 bonds (distance) P-C4' energy: -51.977 flat angles C4'-P-C4' energy: -42.059 flat angles P-C4'-P energy: -32.693 tors. eta vs tors. theta energy: -34.472 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: 6 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -739.362153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.362153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.762153 (E_RNA) where: Base-Base interactions energy: -405.957 where: short stacking energy: -178.907 Base-Backbone interact. energy: -0.939 local terms energy: -211.866432 where: bonds (distance) C4'-P energy: -47.780 bonds (distance) P-C4' energy: -44.362 flat angles C4'-P-C4' energy: -52.492 flat angles P-C4'-P energy: -31.014 tors. eta vs tors. theta energy: -36.219 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: 9, replica: 9 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -720.594869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.594869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.794869 (E_RNA) where: Base-Base interactions energy: -407.427 where: short stacking energy: -157.314 Base-Backbone interact. energy: 0.457 local terms energy: -194.825142 where: bonds (distance) C4'-P energy: -44.177 bonds (distance) P-C4' energy: -44.338 flat angles C4'-P-C4' energy: -49.917 flat angles P-C4'-P energy: -28.578 tors. eta vs tors. theta energy: -27.816 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: 10, replica: 1 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -734.832706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.832706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.032706 (E_RNA) where: Base-Base interactions energy: -412.836 where: short stacking energy: -173.009 Base-Backbone interact. energy: -1.683 local terms energy: -201.513688 where: bonds (distance) C4'-P energy: -46.503 bonds (distance) P-C4' energy: -29.748 flat angles C4'-P-C4' energy: -54.219 flat angles P-C4'-P energy: -24.204 tors. eta vs tors. theta energy: -46.840 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: 1, replica: 10 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -1078.420840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.420840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.020840 (E_RNA) where: Base-Base interactions energy: -679.012 where: short stacking energy: -260.759 Base-Backbone interact. energy: 4.029 local terms energy: -281.038051 where: bonds (distance) C4'-P energy: -51.687 bonds (distance) P-C4' energy: -62.009 flat angles C4'-P-C4' energy: -61.683 flat angles P-C4'-P energy: -38.866 tors. eta vs tors. theta energy: -66.793 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: 2, replica: 2 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -1006.564742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.564742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.964742 (E_RNA) where: Base-Base interactions energy: -607.161 where: short stacking energy: -257.802 Base-Backbone interact. energy: -1.486 local terms energy: -277.318341 where: bonds (distance) C4'-P energy: -51.177 bonds (distance) P-C4' energy: -55.230 flat angles C4'-P-C4' energy: -55.973 flat angles P-C4'-P energy: -47.893 tors. eta vs tors. theta energy: -67.044 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: 3, replica: 8 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -991.934353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.934353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.534353 (E_RNA) where: Base-Base interactions energy: -611.456 where: short stacking energy: -257.129 Base-Backbone interact. energy: 0.583 local terms energy: -258.661649 where: bonds (distance) C4'-P energy: -42.355 bonds (distance) P-C4' energy: -50.405 flat angles C4'-P-C4' energy: -59.038 flat angles P-C4'-P energy: -29.131 tors. eta vs tors. theta energy: -77.733 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: 4, replica: 5 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -956.104295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.104295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.504295 (E_RNA) where: Base-Base interactions energy: -577.333 where: short stacking energy: -230.019 Base-Backbone interact. energy: -1.501 local terms energy: -256.670270 where: bonds (distance) C4'-P energy: -51.584 bonds (distance) P-C4' energy: -44.300 flat angles C4'-P-C4' energy: -56.598 flat angles P-C4'-P energy: -32.400 tors. eta vs tors. theta energy: -71.789 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: 5, replica: 7 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -937.811954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.811954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.411954 (E_RNA) where: Base-Base interactions energy: -565.701 where: short stacking energy: -219.405 Base-Backbone interact. energy: -0.619 local terms energy: -249.092526 where: bonds (distance) C4'-P energy: -42.482 bonds (distance) P-C4' energy: -57.917 flat angles C4'-P-C4' energy: -51.953 flat angles P-C4'-P energy: -37.926 tors. eta vs tors. theta energy: -58.815 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: 6, replica: 3 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -916.671616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.671616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.871616 (E_RNA) where: Base-Base interactions energy: -543.187 where: short stacking energy: -219.598 Base-Backbone interact. energy: 0.582 local terms energy: -255.266582 where: bonds (distance) C4'-P energy: -47.503 bonds (distance) P-C4' energy: -52.463 flat angles C4'-P-C4' energy: -52.729 flat angles P-C4'-P energy: -38.325 tors. eta vs tors. theta energy: -64.246 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: 4 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -802.199331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.199331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.399331 (E_RNA) where: Base-Base interactions energy: -456.760 where: short stacking energy: -200.538 Base-Backbone interact. energy: -0.556 local terms energy: -226.083334 where: bonds (distance) C4'-P energy: -46.192 bonds (distance) P-C4' energy: -46.480 flat angles C4'-P-C4' energy: -48.777 flat angles P-C4'-P energy: -30.709 tors. eta vs tors. theta energy: -53.925 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: 9 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -722.655451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.655451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.655451 (E_RNA) where: Base-Base interactions energy: -408.557 where: short stacking energy: -171.744 Base-Backbone interact. energy: -0.257 local terms energy: -196.841178 where: bonds (distance) C4'-P energy: -33.389 bonds (distance) P-C4' energy: -49.963 flat angles C4'-P-C4' energy: -46.758 flat angles P-C4'-P energy: -33.859 tors. eta vs tors. theta energy: -32.872 Dist. restrs. and SS energy: -117.000 (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: 427 Temperature: 1.300000 Total energy: -711.679128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.679128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.679128 (E_RNA) where: Base-Base interactions energy: -386.298 where: short stacking energy: -150.004 Base-Backbone interact. energy: -0.324 local terms energy: -208.057557 where: bonds (distance) C4'-P energy: -54.169 bonds (distance) P-C4' energy: -42.052 flat angles C4'-P-C4' energy: -52.909 flat angles P-C4'-P energy: -29.059 tors. eta vs tors. theta energy: -29.867 Dist. restrs. and SS energy: -117.000 (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: 427 Temperature: 1.350000 Total energy: -743.634325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.634325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.834325 (E_RNA) where: Base-Base interactions energy: -422.378 where: short stacking energy: -151.402 Base-Backbone interact. energy: -2.010 local terms energy: -200.446552 where: bonds (distance) C4'-P energy: -42.329 bonds (distance) P-C4' energy: -46.019 flat angles C4'-P-C4' energy: -44.888 flat angles P-C4'-P energy: -31.639 tors. eta vs tors. theta energy: -35.571 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: 1, replica: 2 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -1017.245343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.245343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.845343 (E_RNA) where: Base-Base interactions energy: -616.945 where: short stacking energy: -241.032 Base-Backbone interact. energy: -0.528 local terms energy: -277.372861 where: bonds (distance) C4'-P energy: -54.007 bonds (distance) P-C4' energy: -61.805 flat angles C4'-P-C4' energy: -58.813 flat angles P-C4'-P energy: -39.553 tors. eta vs tors. theta energy: -63.195 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: 2, replica: 10 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -1064.144718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.144718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.744718 (E_RNA) where: Base-Base interactions energy: -667.550 where: short stacking energy: -247.109 Base-Backbone interact. energy: -1.267 local terms energy: -272.927892 where: bonds (distance) C4'-P energy: -58.541 bonds (distance) P-C4' energy: -53.841 flat angles C4'-P-C4' energy: -55.186 flat angles P-C4'-P energy: -42.901 tors. eta vs tors. theta energy: -62.459 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: 3, replica: 5 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -962.782825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.782825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.382825 (E_RNA) where: Base-Base interactions energy: -583.932 where: short stacking energy: -234.670 Base-Backbone interact. energy: -1.178 local terms energy: -255.273450 where: bonds (distance) C4'-P energy: -52.397 bonds (distance) P-C4' energy: -40.850 flat angles C4'-P-C4' energy: -57.801 flat angles P-C4'-P energy: -37.328 tors. eta vs tors. theta energy: -66.897 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: 4, replica: 8 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -957.985091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.985091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.185091 (E_RNA) where: Base-Base interactions energy: -581.325 where: short stacking energy: -238.375 Base-Backbone interact. energy: -2.989 local terms energy: -254.870516 where: bonds (distance) C4'-P energy: -43.660 bonds (distance) P-C4' energy: -56.909 flat angles C4'-P-C4' energy: -54.498 flat angles P-C4'-P energy: -33.509 tors. eta vs tors. theta energy: -66.294 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: 5, replica: 7 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -938.595798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.595798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.995798 (E_RNA) where: Base-Base interactions energy: -566.779 where: short stacking energy: -226.872 Base-Backbone interact. energy: -0.662 local terms energy: -250.554359 where: bonds (distance) C4'-P energy: -49.215 bonds (distance) P-C4' energy: -54.782 flat angles C4'-P-C4' energy: -56.421 flat angles P-C4'-P energy: -29.936 tors. eta vs tors. theta energy: -60.201 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: 6, replica: 3 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -917.621926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.621926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.021926 (E_RNA) where: Base-Base interactions energy: -554.137 where: short stacking energy: -216.061 Base-Backbone interact. energy: -1.838 local terms energy: -241.046871 where: bonds (distance) C4'-P energy: -42.762 bonds (distance) P-C4' energy: -49.917 flat angles C4'-P-C4' energy: -54.943 flat angles P-C4'-P energy: -33.283 tors. eta vs tors. theta energy: -60.142 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: 7, replica: 4 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -816.198022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.198022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.398022 (E_RNA) where: Base-Base interactions energy: -478.848 where: short stacking energy: -191.655 Base-Backbone interact. energy: -0.908 local terms energy: -217.642279 where: bonds (distance) C4'-P energy: -40.293 bonds (distance) P-C4' energy: -50.445 flat angles C4'-P-C4' energy: -54.873 flat angles P-C4'-P energy: -25.940 tors. eta vs tors. theta energy: -46.092 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: 9 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -717.693181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.693181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.293181 (E_RNA) where: Base-Base interactions energy: -396.779 where: short stacking energy: -153.135 Base-Backbone interact. energy: 0.028 local terms energy: -198.541777 where: bonds (distance) C4'-P energy: -41.684 bonds (distance) P-C4' energy: -44.263 flat angles C4'-P-C4' energy: -47.967 flat angles P-C4'-P energy: -32.656 tors. eta vs tors. theta energy: -31.973 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: 9, replica: 6 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -703.667421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.667421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.867421 (E_RNA) where: Base-Base interactions energy: -384.617 where: short stacking energy: -158.537 Base-Backbone interact. energy: -0.805 local terms energy: -199.445597 where: bonds (distance) C4'-P energy: -37.274 bonds (distance) P-C4' energy: -57.304 flat angles C4'-P-C4' energy: -44.424 flat angles P-C4'-P energy: -27.307 tors. eta vs tors. theta energy: -33.136 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: 10, replica: 1 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -653.680583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.680583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.080583 (E_RNA) where: Base-Base interactions energy: -389.067 where: short stacking energy: -173.523 Base-Backbone interact. energy: -0.158 local terms energy: -152.854869 where: bonds (distance) C4'-P energy: -37.143 bonds (distance) P-C4' energy: -39.683 flat angles C4'-P-C4' energy: -31.223 flat angles P-C4'-P energy: -20.921 tors. eta vs tors. theta energy: -23.885 Dist. restrs. and SS energy: -111.600 (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: 429 Temperature: 0.900000 Total energy: -1027.949396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.949396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.549396 (E_RNA) where: Base-Base interactions energy: -631.245 where: short stacking energy: -255.554 Base-Backbone interact. energy: -2.153 local terms energy: -272.152190 where: bonds (distance) C4'-P energy: -59.040 bonds (distance) P-C4' energy: -47.681 flat angles C4'-P-C4' energy: -59.370 flat angles P-C4'-P energy: -44.109 tors. eta vs tors. theta energy: -61.952 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: 2, replica: 10 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -1058.395383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.395383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.995383 (E_RNA) where: Base-Base interactions energy: -671.410 where: short stacking energy: -249.948 Base-Backbone interact. energy: -2.070 local terms energy: -262.515941 where: bonds (distance) C4'-P energy: -49.140 bonds (distance) P-C4' energy: -53.734 flat angles C4'-P-C4' energy: -59.502 flat angles P-C4'-P energy: -38.392 tors. eta vs tors. theta energy: -61.749 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: 3, replica: 5 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -956.500540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.500540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.100540 (E_RNA) where: Base-Base interactions energy: -567.697 where: short stacking energy: -238.988 Base-Backbone interact. energy: -2.819 local terms energy: -263.584172 where: bonds (distance) C4'-P energy: -50.123 bonds (distance) P-C4' energy: -51.251 flat angles C4'-P-C4' energy: -60.843 flat angles P-C4'-P energy: -33.023 tors. eta vs tors. theta energy: -68.344 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: 4, replica: 7 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -968.358087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.358087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.558087 (E_RNA) where: Base-Base interactions energy: -589.227 where: short stacking energy: -240.570 Base-Backbone interact. energy: -0.796 local terms energy: -259.535176 where: bonds (distance) C4'-P energy: -44.301 bonds (distance) P-C4' energy: -55.057 flat angles C4'-P-C4' energy: -60.369 flat angles P-C4'-P energy: -35.516 tors. eta vs tors. theta energy: -64.292 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: 5, replica: 8 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -940.014554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.014554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.614554 (E_RNA) where: Base-Base interactions energy: -585.673 where: short stacking energy: -237.935 Base-Backbone interact. energy: 0.147 local terms energy: -232.088399 where: bonds (distance) C4'-P energy: -42.766 bonds (distance) P-C4' energy: -43.709 flat angles C4'-P-C4' energy: -44.601 flat angles P-C4'-P energy: -32.575 tors. eta vs tors. theta energy: -68.437 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: 6, replica: 3 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -901.855256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.855256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.255256 (E_RNA) where: Base-Base interactions energy: -529.983 where: short stacking energy: -219.088 Base-Backbone interact. energy: -2.093 local terms energy: -249.179937 where: bonds (distance) C4'-P energy: -37.810 bonds (distance) P-C4' energy: -54.855 flat angles C4'-P-C4' energy: -55.160 flat angles P-C4'-P energy: -35.563 tors. eta vs tors. theta energy: -65.793 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: 7, replica: 4 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -783.350689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.350689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.350689 (E_RNA) where: Base-Base interactions energy: -453.831 where: short stacking energy: -175.654 Base-Backbone interact. energy: -0.906 local terms energy: -211.613096 where: bonds (distance) C4'-P energy: -50.117 bonds (distance) P-C4' energy: -45.892 flat angles C4'-P-C4' energy: -39.239 flat angles P-C4'-P energy: -31.299 tors. eta vs tors. theta energy: -45.067 Dist. restrs. and SS energy: -117.000 (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: 429 Temperature: 1.250000 Total energy: -734.586031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.586031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.186031 (E_RNA) where: Base-Base interactions energy: -422.947 where: short stacking energy: -163.949 Base-Backbone interact. energy: 5.915 local terms energy: -195.153768 where: bonds (distance) C4'-P energy: -39.204 bonds (distance) P-C4' energy: -44.843 flat angles C4'-P-C4' energy: -47.039 flat angles P-C4'-P energy: -30.226 tors. eta vs tors. theta energy: -33.842 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: 9, replica: 9 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -709.662125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.662125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.262125 (E_RNA) where: Base-Base interactions energy: -405.798 where: short stacking energy: -163.377 Base-Backbone interact. energy: 1.011 local terms energy: -182.474804 where: bonds (distance) C4'-P energy: -33.058 bonds (distance) P-C4' energy: -48.985 flat angles C4'-P-C4' energy: -40.855 flat angles P-C4'-P energy: -28.015 tors. eta vs tors. theta energy: -31.562 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: 10, replica: 1 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -647.547189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.547189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.747189 (E_RNA) where: Base-Base interactions energy: -348.962 where: short stacking energy: -135.594 Base-Backbone interact. energy: 2.636 local terms energy: -182.421192 where: bonds (distance) C4'-P energy: -37.953 bonds (distance) P-C4' energy: -51.842 flat angles C4'-P-C4' energy: -41.520 flat angles P-C4'-P energy: -37.021 tors. eta vs tors. theta energy: -14.086 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: 1, replica: 10 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -1064.149137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.149137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.349137 (E_RNA) where: Base-Base interactions energy: -676.558 where: short stacking energy: -262.598 Base-Backbone interact. energy: 0.026 local terms energy: -268.816474 where: bonds (distance) C4'-P energy: -61.675 bonds (distance) P-C4' energy: -54.244 flat angles C4'-P-C4' energy: -49.313 flat angles P-C4'-P energy: -37.209 tors. eta vs tors. theta energy: -66.374 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: 2, replica: 2 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -999.312642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.312642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.712642 (E_RNA) where: Base-Base interactions energy: -587.482 where: short stacking energy: -235.196 Base-Backbone interact. energy: -0.128 local terms energy: -291.102534 where: bonds (distance) C4'-P energy: -58.828 bonds (distance) P-C4' energy: -56.151 flat angles C4'-P-C4' energy: -61.267 flat angles P-C4'-P energy: -42.024 tors. eta vs tors. theta energy: -72.832 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: 3, replica: 7 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -979.098673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.098673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.698673 (E_RNA) where: Base-Base interactions energy: -596.279 where: short stacking energy: -238.069 Base-Backbone interact. energy: -1.920 local terms energy: -258.499904 where: bonds (distance) C4'-P energy: -51.750 bonds (distance) P-C4' energy: -59.260 flat angles C4'-P-C4' energy: -49.824 flat angles P-C4'-P energy: -34.294 tors. eta vs tors. theta energy: -63.372 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: 4, replica: 5 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -914.444909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.444909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.844909 (E_RNA) where: Base-Base interactions energy: -557.836 where: short stacking energy: -221.966 Base-Backbone interact. energy: 1.073 local terms energy: -237.081772 where: bonds (distance) C4'-P energy: -46.739 bonds (distance) P-C4' energy: -54.523 flat angles C4'-P-C4' energy: -49.060 flat angles P-C4'-P energy: -30.611 tors. eta vs tors. theta energy: -56.149 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: 5, replica: 8 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -938.199189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.199189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.599189 (E_RNA) where: Base-Base interactions energy: -560.825 where: short stacking energy: -229.522 Base-Backbone interact. energy: -0.711 local terms energy: -256.063727 where: bonds (distance) C4'-P energy: -41.721 bonds (distance) P-C4' energy: -54.147 flat angles C4'-P-C4' energy: -50.599 flat angles P-C4'-P energy: -40.264 tors. eta vs tors. theta energy: -69.333 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: 6, replica: 3 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -899.190357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.190357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.590357 (E_RNA) where: Base-Base interactions energy: -550.504 where: short stacking energy: -217.157 Base-Backbone interact. energy: -1.699 local terms energy: -226.386715 where: bonds (distance) C4'-P energy: -45.764 bonds (distance) P-C4' energy: -40.976 flat angles C4'-P-C4' energy: -50.625 flat angles P-C4'-P energy: -35.390 tors. eta vs tors. theta energy: -53.631 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: 7, replica: 4 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -827.868774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.868774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.068774 (E_RNA) where: Base-Base interactions energy: -490.072 where: short stacking energy: -203.209 Base-Backbone interact. energy: 1.534 local terms energy: -220.531046 where: bonds (distance) C4'-P energy: -42.779 bonds (distance) P-C4' energy: -46.723 flat angles C4'-P-C4' energy: -52.677 flat angles P-C4'-P energy: -37.296 tors. eta vs tors. theta energy: -41.056 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: 6 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -725.016127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.016127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.416127 (E_RNA) where: Base-Base interactions energy: -402.021 where: short stacking energy: -155.369 Base-Backbone interact. energy: -2.166 local terms energy: -200.229077 where: bonds (distance) C4'-P energy: -49.313 bonds (distance) P-C4' energy: -41.799 flat angles C4'-P-C4' energy: -43.647 flat angles P-C4'-P energy: -31.275 tors. eta vs tors. theta energy: -34.195 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: 9, replica: 9 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -680.048925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.048925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.648925 (E_RNA) where: Base-Base interactions energy: -375.028 where: short stacking energy: -151.383 Base-Backbone interact. energy: 0.793 local terms energy: -183.414010 where: bonds (distance) C4'-P energy: -45.498 bonds (distance) P-C4' energy: -37.343 flat angles C4'-P-C4' energy: -44.331 flat angles P-C4'-P energy: -31.145 tors. eta vs tors. theta energy: -25.097 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: 10, replica: 1 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -698.301950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.301950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.501950 (E_RNA) where: Base-Base interactions energy: -384.572 where: short stacking energy: -153.894 Base-Backbone interact. energy: -1.402 local terms energy: -193.527347 where: bonds (distance) C4'-P energy: -36.879 bonds (distance) P-C4' energy: -50.123 flat angles C4'-P-C4' energy: -50.443 flat angles P-C4'-P energy: -24.682 tors. eta vs tors. theta energy: -31.400 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: 1, replica: 10 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -1069.549343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.549343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.149343 (E_RNA) where: Base-Base interactions energy: -677.407 where: short stacking energy: -273.000 Base-Backbone interact. energy: 3.080 local terms energy: -272.822354 where: bonds (distance) C4'-P energy: -49.665 bonds (distance) P-C4' energy: -57.080 flat angles C4'-P-C4' energy: -61.796 flat angles P-C4'-P energy: -40.060 tors. eta vs tors. theta energy: -64.221 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: 2, replica: 7 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -1016.294973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.294973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.694973 (E_RNA) where: Base-Base interactions energy: -603.775 where: short stacking energy: -242.843 Base-Backbone interact. energy: -0.614 local terms energy: -291.306786 where: bonds (distance) C4'-P energy: -55.283 bonds (distance) P-C4' energy: -53.839 flat angles C4'-P-C4' energy: -69.499 flat angles P-C4'-P energy: -46.929 tors. eta vs tors. theta energy: -65.756 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: 3, replica: 2 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -992.384615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.384615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.384615 (E_RNA) where: Base-Base interactions energy: -581.878 where: short stacking energy: -238.526 Base-Backbone interact. energy: 0.859 local terms energy: -294.365838 where: bonds (distance) C4'-P energy: -55.823 bonds (distance) P-C4' energy: -58.583 flat angles C4'-P-C4' energy: -61.369 flat angles P-C4'-P energy: -44.708 tors. eta vs tors. theta energy: -73.883 Dist. restrs. and SS energy: -117.000 (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: 431 Temperature: 1.050000 Total energy: -922.773085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.773085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.373085 (E_RNA) where: Base-Base interactions energy: -537.123 where: short stacking energy: -219.530 Base-Backbone interact. energy: 0.568 local terms energy: -263.817514 where: bonds (distance) C4'-P energy: -45.045 bonds (distance) P-C4' energy: -49.752 flat angles C4'-P-C4' energy: -65.855 flat angles P-C4'-P energy: -43.722 tors. eta vs tors. theta energy: -59.443 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: 5, replica: 8 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -910.068997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.068997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.268997 (E_RNA) where: Base-Base interactions energy: -518.769 where: short stacking energy: -222.933 Base-Backbone interact. energy: 0.160 local terms energy: -272.660515 where: bonds (distance) C4'-P energy: -52.310 bonds (distance) P-C4' energy: -59.117 flat angles C4'-P-C4' energy: -58.464 flat angles P-C4'-P energy: -38.442 tors. eta vs tors. theta energy: -64.327 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: 6, replica: 3 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -867.496605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.496605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.896605 (E_RNA) where: Base-Base interactions energy: -486.764 where: short stacking energy: -192.112 Base-Backbone interact. energy: -0.909 local terms energy: -259.222936 where: bonds (distance) C4'-P energy: -50.265 bonds (distance) P-C4' energy: -55.148 flat angles C4'-P-C4' energy: -57.115 flat angles P-C4'-P energy: -40.230 tors. eta vs tors. theta energy: -56.464 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: 7, replica: 4 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -838.548803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.548803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.748803 (E_RNA) where: Base-Base interactions energy: -490.595 where: short stacking energy: -199.526 Base-Backbone interact. energy: 1.548 local terms energy: -230.701337 where: bonds (distance) C4'-P energy: -47.096 bonds (distance) P-C4' energy: -48.168 flat angles C4'-P-C4' energy: -47.174 flat angles P-C4'-P energy: -38.755 tors. eta vs tors. theta energy: -49.507 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: 6 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -739.344181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.344181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.944181 (E_RNA) where: Base-Base interactions energy: -412.796 where: short stacking energy: -174.793 Base-Backbone interact. energy: 3.432 local terms energy: -207.579908 where: bonds (distance) C4'-P energy: -34.772 bonds (distance) P-C4' energy: -45.095 flat angles C4'-P-C4' energy: -47.566 flat angles P-C4'-P energy: -31.701 tors. eta vs tors. theta energy: -48.446 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: 9, replica: 9 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -717.086510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.086510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.486510 (E_RNA) where: Base-Base interactions energy: -404.807 where: short stacking energy: -156.525 Base-Backbone interact. energy: -1.804 local terms energy: -189.876082 where: bonds (distance) C4'-P energy: -37.803 bonds (distance) P-C4' energy: -53.173 flat angles C4'-P-C4' energy: -38.975 flat angles P-C4'-P energy: -27.038 tors. eta vs tors. theta energy: -32.887 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: 10, replica: 1 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -722.507411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.507411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.907411 (E_RNA) where: Base-Base interactions energy: -396.191 where: short stacking energy: -155.388 Base-Backbone interact. energy: -0.486 local terms energy: -205.229770 where: bonds (distance) C4'-P energy: -50.005 bonds (distance) P-C4' energy: -48.632 flat angles C4'-P-C4' energy: -46.734 flat angles P-C4'-P energy: -26.518 tors. eta vs tors. theta energy: -33.340 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: 1, replica: 10 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -1077.608367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.608367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.208367 (E_RNA) where: Base-Base interactions energy: -680.778 where: short stacking energy: -264.115 Base-Backbone interact. energy: -0.941 local terms energy: -273.488675 where: bonds (distance) C4'-P energy: -54.210 bonds (distance) P-C4' energy: -53.223 flat angles C4'-P-C4' energy: -58.348 flat angles P-C4'-P energy: -40.869 tors. eta vs tors. theta energy: -66.839 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: 2, replica: 7 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -1013.192594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.192594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.592594 (E_RNA) where: Base-Base interactions energy: -618.643 where: short stacking energy: -255.021 Base-Backbone interact. energy: -0.449 local terms energy: -273.501262 where: bonds (distance) C4'-P energy: -52.588 bonds (distance) P-C4' energy: -54.300 flat angles C4'-P-C4' energy: -58.648 flat angles P-C4'-P energy: -38.046 tors. eta vs tors. theta energy: -69.918 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: 3, replica: 2 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -996.843376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.843376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.443376 (E_RNA) where: Base-Base interactions energy: -598.027 where: short stacking energy: -254.353 Base-Backbone interact. energy: -0.638 local terms energy: -275.778670 where: bonds (distance) C4'-P energy: -52.109 bonds (distance) P-C4' energy: -52.553 flat angles C4'-P-C4' energy: -57.558 flat angles P-C4'-P energy: -38.041 tors. eta vs tors. theta energy: -75.518 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: 4, replica: 5 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -960.674013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.674013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.074013 (E_RNA) where: Base-Base interactions energy: -587.343 where: short stacking energy: -236.352 Base-Backbone interact. energy: -0.081 local terms energy: -252.649641 where: bonds (distance) C4'-P energy: -49.871 bonds (distance) P-C4' energy: -53.548 flat angles C4'-P-C4' energy: -51.094 flat angles P-C4'-P energy: -38.027 tors. eta vs tors. theta energy: -60.109 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: 5, replica: 8 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -928.062610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.062610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.662610 (E_RNA) where: Base-Base interactions energy: -542.933 where: short stacking energy: -226.128 Base-Backbone interact. energy: -0.566 local terms energy: -262.163774 where: bonds (distance) C4'-P energy: -56.956 bonds (distance) P-C4' energy: -48.071 flat angles C4'-P-C4' energy: -56.434 flat angles P-C4'-P energy: -36.905 tors. eta vs tors. theta energy: -63.796 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: 6, replica: 3 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -904.071593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.071593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.671593 (E_RNA) where: Base-Base interactions energy: -527.981 where: short stacking energy: -218.392 Base-Backbone interact. energy: -1.386 local terms energy: -252.305148 where: bonds (distance) C4'-P energy: -51.418 bonds (distance) P-C4' energy: -43.795 flat angles C4'-P-C4' energy: -53.171 flat angles P-C4'-P energy: -41.271 tors. eta vs tors. theta energy: -62.651 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: 7, replica: 4 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -860.066456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.066456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.066456 (E_RNA) where: Base-Base interactions energy: -504.408 where: short stacking energy: -206.009 Base-Backbone interact. energy: -0.652 local terms energy: -238.006907 where: bonds (distance) C4'-P energy: -44.632 bonds (distance) P-C4' energy: -54.720 flat angles C4'-P-C4' energy: -56.669 flat angles P-C4'-P energy: -29.022 tors. eta vs tors. theta energy: -52.964 Dist. restrs. and SS energy: -117.000 (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: 432 Temperature: 1.250000 Total energy: -739.630019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.630019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.830019 (E_RNA) where: Base-Base interactions energy: -410.474 where: short stacking energy: -164.960 Base-Backbone interact. energy: -1.344 local terms energy: -209.011552 where: bonds (distance) C4'-P energy: -48.879 bonds (distance) P-C4' energy: -46.667 flat angles C4'-P-C4' energy: -38.190 flat angles P-C4'-P energy: -33.043 tors. eta vs tors. theta energy: -42.233 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: 9, replica: 9 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -706.600208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.600208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.600208 (E_RNA) where: Base-Base interactions energy: -402.012 where: short stacking energy: -158.228 Base-Backbone interact. energy: -1.016 local terms energy: -186.572217 where: bonds (distance) C4'-P energy: -42.402 bonds (distance) P-C4' energy: -39.856 flat angles C4'-P-C4' energy: -40.999 flat angles P-C4'-P energy: -35.007 tors. eta vs tors. theta energy: -28.309 Dist. restrs. and SS energy: -117.000 (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: 432 Temperature: 1.350000 Total energy: -667.655964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.655964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.855964 (E_RNA) where: Base-Base interactions energy: -367.564 where: short stacking energy: -146.649 Base-Backbone interact. energy: -0.922 local terms energy: -180.370340 where: bonds (distance) C4'-P energy: -44.487 bonds (distance) P-C4' energy: -48.845 flat angles C4'-P-C4' energy: -42.363 flat angles P-C4'-P energy: -25.816 tors. eta vs tors. theta energy: -18.860 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: 1, replica: 10 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -1079.111934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.111934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.311934 (E_RNA) where: Base-Base interactions energy: -681.764 where: short stacking energy: -243.636 Base-Backbone interact. energy: -0.280 local terms energy: -278.268245 where: bonds (distance) C4'-P energy: -51.129 bonds (distance) P-C4' energy: -56.742 flat angles C4'-P-C4' energy: -56.085 flat angles P-C4'-P energy: -42.909 tors. eta vs tors. theta energy: -71.404 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: 2, replica: 2 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -1002.672312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.672312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.072312 (E_RNA) where: Base-Base interactions energy: -617.774 where: short stacking energy: -249.923 Base-Backbone interact. energy: -0.817 local terms energy: -263.480849 where: bonds (distance) C4'-P energy: -47.041 bonds (distance) P-C4' energy: -55.873 flat angles C4'-P-C4' energy: -63.913 flat angles P-C4'-P energy: -28.634 tors. eta vs tors. theta energy: -68.020 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: 3, replica: 7 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -978.196861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.196861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.396861 (E_RNA) where: Base-Base interactions energy: -576.042 where: short stacking energy: -231.825 Base-Backbone interact. energy: -1.809 local terms energy: -281.546205 where: bonds (distance) C4'-P energy: -58.554 bonds (distance) P-C4' energy: -57.941 flat angles C4'-P-C4' energy: -57.559 flat angles P-C4'-P energy: -34.188 tors. eta vs tors. theta energy: -73.304 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: 4, replica: 5 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -951.820712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.820712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.220712 (E_RNA) where: Base-Base interactions energy: -585.224 where: short stacking energy: -228.663 Base-Backbone interact. energy: -2.493 local terms energy: -243.503852 where: bonds (distance) C4'-P energy: -48.521 bonds (distance) P-C4' energy: -43.658 flat angles C4'-P-C4' energy: -54.116 flat angles P-C4'-P energy: -42.336 tors. eta vs tors. theta energy: -54.874 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: 5, replica: 8 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -938.164340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.164340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.764340 (E_RNA) where: Base-Base interactions energy: -548.635 where: short stacking energy: -206.108 Base-Backbone interact. energy: -0.710 local terms energy: -266.419494 where: bonds (distance) C4'-P energy: -50.377 bonds (distance) P-C4' energy: -44.273 flat angles C4'-P-C4' energy: -57.951 flat angles P-C4'-P energy: -47.120 tors. eta vs tors. theta energy: -66.699 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: 6, replica: 3 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -896.881450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.881450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.281450 (E_RNA) where: Base-Base interactions energy: -523.524 where: short stacking energy: -221.661 Base-Backbone interact. energy: 0.719 local terms energy: -253.476285 where: bonds (distance) C4'-P energy: -39.360 bonds (distance) P-C4' energy: -62.112 flat angles C4'-P-C4' energy: -58.372 flat angles P-C4'-P energy: -30.448 tors. eta vs tors. theta energy: -63.185 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: 7, replica: 4 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -829.927829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.927829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.127829 (E_RNA) where: Base-Base interactions energy: -503.080 where: short stacking energy: -186.865 Base-Backbone interact. energy: 0.829 local terms energy: -208.877071 where: bonds (distance) C4'-P energy: -41.806 bonds (distance) P-C4' energy: -36.134 flat angles C4'-P-C4' energy: -47.587 flat angles P-C4'-P energy: -33.262 tors. eta vs tors. theta energy: -50.089 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: 6 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -758.418444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.418444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.018444 (E_RNA) where: Base-Base interactions energy: -436.417 where: short stacking energy: -184.727 Base-Backbone interact. energy: -1.363 local terms energy: -198.238404 where: bonds (distance) C4'-P energy: -46.935 bonds (distance) P-C4' energy: -39.026 flat angles C4'-P-C4' energy: -50.977 flat angles P-C4'-P energy: -21.202 tors. eta vs tors. theta energy: -40.098 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: 9, replica: 9 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -734.097855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.097855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.097855 (E_RNA) where: Base-Base interactions energy: -415.305 where: short stacking energy: -171.044 Base-Backbone interact. energy: -2.155 local terms energy: -199.637612 where: bonds (distance) C4'-P energy: -51.169 bonds (distance) P-C4' energy: -47.630 flat angles C4'-P-C4' energy: -44.140 flat angles P-C4'-P energy: -19.389 tors. eta vs tors. theta energy: -37.309 Dist. restrs. and SS energy: -117.000 (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: 433 Temperature: 1.350000 Total energy: -678.004763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.004763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.004763 (E_RNA) where: Base-Base interactions energy: -363.407 where: short stacking energy: -141.511 Base-Backbone interact. energy: 0.899 local terms energy: -198.496809 where: bonds (distance) C4'-P energy: -45.174 bonds (distance) P-C4' energy: -41.943 flat angles C4'-P-C4' energy: -61.124 flat angles P-C4'-P energy: -18.482 tors. eta vs tors. theta energy: -31.774 Dist. restrs. and SS energy: -117.000 (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: 434 Temperature: 0.900000 Total energy: -1086.852700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.852700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.452700 (E_RNA) where: Base-Base interactions energy: -681.828 where: short stacking energy: -263.545 Base-Backbone interact. energy: -0.964 local terms energy: -281.660543 where: bonds (distance) C4'-P energy: -58.286 bonds (distance) P-C4' energy: -57.944 flat angles C4'-P-C4' energy: -62.551 flat angles P-C4'-P energy: -39.855 tors. eta vs tors. theta energy: -63.025 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: 2, replica: 2 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -1021.796767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.796767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.396767 (E_RNA) where: Base-Base interactions energy: -623.768 where: short stacking energy: -255.527 Base-Backbone interact. energy: -2.313 local terms energy: -273.316335 where: bonds (distance) C4'-P energy: -50.045 bonds (distance) P-C4' energy: -56.110 flat angles C4'-P-C4' energy: -55.284 flat angles P-C4'-P energy: -37.108 tors. eta vs tors. theta energy: -74.769 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: 3, replica: 5 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -973.863604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.863604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.463604 (E_RNA) where: Base-Base interactions energy: -590.370 where: short stacking energy: -240.777 Base-Backbone interact. energy: 1.084 local terms energy: -262.177484 where: bonds (distance) C4'-P energy: -50.455 bonds (distance) P-C4' energy: -52.255 flat angles C4'-P-C4' energy: -54.890 flat angles P-C4'-P energy: -33.810 tors. eta vs tors. theta energy: -70.767 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: 4, replica: 7 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -979.395325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.395325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.995325 (E_RNA) where: Base-Base interactions energy: -591.919 where: short stacking energy: -235.273 Base-Backbone interact. energy: -1.510 local terms energy: -263.566079 where: bonds (distance) C4'-P energy: -49.737 bonds (distance) P-C4' energy: -49.446 flat angles C4'-P-C4' energy: -61.889 flat angles P-C4'-P energy: -40.593 tors. eta vs tors. theta energy: -61.900 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: 5, replica: 8 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -909.614215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.614215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.014215 (E_RNA) where: Base-Base interactions energy: -535.728 where: short stacking energy: -215.646 Base-Backbone interact. energy: 2.162 local terms energy: -255.448611 where: bonds (distance) C4'-P energy: -47.090 bonds (distance) P-C4' energy: -57.028 flat angles C4'-P-C4' energy: -50.018 flat angles P-C4'-P energy: -39.222 tors. eta vs tors. theta energy: -62.091 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: 6, replica: 3 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -910.409786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.409786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.809786 (E_RNA) where: Base-Base interactions energy: -546.583 where: short stacking energy: -212.848 Base-Backbone interact. energy: -0.751 local terms energy: -242.476397 where: bonds (distance) C4'-P energy: -48.873 bonds (distance) P-C4' energy: -51.963 flat angles C4'-P-C4' energy: -56.384 flat angles P-C4'-P energy: -25.289 tors. eta vs tors. theta energy: -59.967 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: 7, replica: 6 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -748.957638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.957638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.757638 (E_RNA) where: Base-Base interactions energy: -434.908 where: short stacking energy: -186.147 Base-Backbone interact. energy: -2.216 local terms energy: -196.633845 where: bonds (distance) C4'-P energy: -39.550 bonds (distance) P-C4' energy: -52.464 flat angles C4'-P-C4' energy: -41.821 flat angles P-C4'-P energy: -26.428 tors. eta vs tors. theta energy: -36.370 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: 8, replica: 4 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -853.982721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.982721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.382721 (E_RNA) where: Base-Base interactions energy: -485.873 where: short stacking energy: -212.008 Base-Backbone interact. energy: -0.069 local terms energy: -247.440257 where: bonds (distance) C4'-P energy: -41.003 bonds (distance) P-C4' energy: -52.410 flat angles C4'-P-C4' energy: -52.449 flat angles P-C4'-P energy: -44.102 tors. eta vs tors. theta energy: -57.476 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: 9, replica: 9 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -740.872061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.872061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.872061 (E_RNA) where: Base-Base interactions energy: -433.991 where: short stacking energy: -177.466 Base-Backbone interact. energy: -1.588 local terms energy: -188.292525 where: bonds (distance) C4'-P energy: -44.906 bonds (distance) P-C4' energy: -43.450 flat angles C4'-P-C4' energy: -41.925 flat angles P-C4'-P energy: -22.025 tors. eta vs tors. theta energy: -35.986 Dist. restrs. and SS energy: -117.000 (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: 434 Temperature: 1.350000 Total energy: -717.499669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.499669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.499669 (E_RNA) where: Base-Base interactions energy: -391.682 where: short stacking energy: -153.167 Base-Backbone interact. energy: 1.315 local terms energy: -210.133216 where: bonds (distance) C4'-P energy: -49.180 bonds (distance) P-C4' energy: -49.641 flat angles C4'-P-C4' energy: -53.665 flat angles P-C4'-P energy: -24.437 tors. eta vs tors. theta energy: -33.210 Dist. restrs. and SS energy: -117.000 (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: 435 Temperature: 0.900000 Total energy: -1075.883798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.883798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.283798 (E_RNA) where: Base-Base interactions energy: -680.339 where: short stacking energy: -261.722 Base-Backbone interact. energy: -1.477 local terms energy: -273.467787 where: bonds (distance) C4'-P energy: -48.547 bonds (distance) P-C4' energy: -57.113 flat angles C4'-P-C4' energy: -60.565 flat angles P-C4'-P energy: -41.026 tors. eta vs tors. theta energy: -66.216 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: 2, replica: 2 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -1026.416335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.416335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.016335 (E_RNA) where: Base-Base interactions energy: -630.289 where: short stacking energy: -256.975 Base-Backbone interact. energy: -0.476 local terms energy: -273.251239 where: bonds (distance) C4'-P energy: -45.919 bonds (distance) P-C4' energy: -52.571 flat angles C4'-P-C4' energy: -58.966 flat angles P-C4'-P energy: -41.496 tors. eta vs tors. theta energy: -74.299 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: 3, replica: 5 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -989.002442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.002442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.402442 (E_RNA) where: Base-Base interactions energy: -597.195 where: short stacking energy: -242.767 Base-Backbone interact. energy: -1.301 local terms energy: -269.906011 where: bonds (distance) C4'-P energy: -53.045 bonds (distance) P-C4' energy: -56.672 flat angles C4'-P-C4' energy: -53.749 flat angles P-C4'-P energy: -31.220 tors. eta vs tors. theta energy: -75.219 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: 4, replica: 7 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -940.291377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.291377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.691377 (E_RNA) where: Base-Base interactions energy: -568.432 where: short stacking energy: -237.324 Base-Backbone interact. energy: -1.372 local terms energy: -249.887402 where: bonds (distance) C4'-P energy: -49.671 bonds (distance) P-C4' energy: -49.774 flat angles C4'-P-C4' energy: -54.360 flat angles P-C4'-P energy: -32.574 tors. eta vs tors. theta energy: -63.509 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: 5, replica: 8 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -918.724146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.724146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.124146 (E_RNA) where: Base-Base interactions energy: -542.662 where: short stacking energy: -232.446 Base-Backbone interact. energy: 0.881 local terms energy: -256.342491 where: bonds (distance) C4'-P energy: -46.826 bonds (distance) P-C4' energy: -50.400 flat angles C4'-P-C4' energy: -52.545 flat angles P-C4'-P energy: -34.839 tors. eta vs tors. theta energy: -71.733 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: 6, replica: 3 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -916.813963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.813963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.413963 (E_RNA) where: Base-Base interactions energy: -546.814 where: short stacking energy: -218.327 Base-Backbone interact. energy: -0.365 local terms energy: -247.234889 where: bonds (distance) C4'-P energy: -39.758 bonds (distance) P-C4' energy: -54.732 flat angles C4'-P-C4' energy: -53.625 flat angles P-C4'-P energy: -34.601 tors. eta vs tors. theta energy: -64.519 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: 7, replica: 6 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -769.231730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.231730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.631730 (E_RNA) where: Base-Base interactions energy: -425.402 where: short stacking energy: -182.295 Base-Backbone interact. energy: -1.214 local terms energy: -222.015816 where: bonds (distance) C4'-P energy: -42.785 bonds (distance) P-C4' energy: -44.654 flat angles C4'-P-C4' energy: -53.033 flat angles P-C4'-P energy: -39.032 tors. eta vs tors. theta energy: -42.513 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: 4 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -853.984083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.984083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.584083 (E_RNA) where: Base-Base interactions energy: -485.149 where: short stacking energy: -199.663 Base-Backbone interact. energy: -0.274 local terms energy: -246.161087 where: bonds (distance) C4'-P energy: -36.243 bonds (distance) P-C4' energy: -56.933 flat angles C4'-P-C4' energy: -52.109 flat angles P-C4'-P energy: -44.814 tors. eta vs tors. theta energy: -56.062 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: 9, replica: 9 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -738.307705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.307705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.707705 (E_RNA) where: Base-Base interactions energy: -409.137 where: short stacking energy: -169.503 Base-Backbone interact. energy: 3.585 local terms energy: -212.156334 where: bonds (distance) C4'-P energy: -55.598 bonds (distance) P-C4' energy: -42.486 flat angles C4'-P-C4' energy: -45.736 flat angles P-C4'-P energy: -37.329 tors. eta vs tors. theta energy: -31.007 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: 10, replica: 1 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -678.067312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.067312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.867312 (E_RNA) where: Base-Base interactions energy: -374.106 where: short stacking energy: -153.071 Base-Backbone interact. energy: -0.429 local terms energy: -188.331499 where: bonds (distance) C4'-P energy: -35.072 bonds (distance) P-C4' energy: -48.445 flat angles C4'-P-C4' energy: -39.824 flat angles P-C4'-P energy: -25.940 tors. eta vs tors. theta energy: -39.051 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: 10 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -1088.983692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.983692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.383692 (E_RNA) where: Base-Base interactions energy: -689.731 where: short stacking energy: -268.413 Base-Backbone interact. energy: -1.230 local terms energy: -277.422554 where: bonds (distance) C4'-P energy: -60.105 bonds (distance) P-C4' energy: -56.661 flat angles C4'-P-C4' energy: -55.820 flat angles P-C4'-P energy: -38.246 tors. eta vs tors. theta energy: -66.591 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: 2, replica: 2 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -1014.743657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.743657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.943657 (E_RNA) where: Base-Base interactions energy: -612.995 where: short stacking energy: -264.853 Base-Backbone interact. energy: -2.191 local terms energy: -280.757448 where: bonds (distance) C4'-P energy: -54.516 bonds (distance) P-C4' energy: -56.626 flat angles C4'-P-C4' energy: -50.940 flat angles P-C4'-P energy: -45.599 tors. eta vs tors. theta energy: -73.077 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: 3, replica: 7 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -956.274688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.274688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.874688 (E_RNA) where: Base-Base interactions energy: -569.997 where: short stacking energy: -238.427 Base-Backbone interact. energy: 3.536 local terms energy: -267.414185 where: bonds (distance) C4'-P energy: -49.816 bonds (distance) P-C4' energy: -51.473 flat angles C4'-P-C4' energy: -58.056 flat angles P-C4'-P energy: -39.404 tors. eta vs tors. theta energy: -68.665 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: 4, replica: 5 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -983.377504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.377504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.977504 (E_RNA) where: Base-Base interactions energy: -590.543 where: short stacking energy: -261.201 Base-Backbone interact. energy: -0.399 local terms energy: -270.035344 where: bonds (distance) C4'-P energy: -48.125 bonds (distance) P-C4' energy: -53.684 flat angles C4'-P-C4' energy: -53.482 flat angles P-C4'-P energy: -38.967 tors. eta vs tors. theta energy: -75.777 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: 5, replica: 3 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -963.809359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.809359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.409359 (E_RNA) where: Base-Base interactions energy: -576.048 where: short stacking energy: -238.685 Base-Backbone interact. energy: -0.887 local terms energy: -264.474924 where: bonds (distance) C4'-P energy: -44.935 bonds (distance) P-C4' energy: -53.046 flat angles C4'-P-C4' energy: -60.643 flat angles P-C4'-P energy: -39.282 tors. eta vs tors. theta energy: -66.569 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: 6, replica: 8 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -892.784439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.784439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.584439 (E_RNA) where: Base-Base interactions energy: -532.118 where: short stacking energy: -230.018 Base-Backbone interact. energy: -1.142 local terms energy: -244.324380 where: bonds (distance) C4'-P energy: -52.170 bonds (distance) P-C4' energy: -44.754 flat angles C4'-P-C4' energy: -54.549 flat angles P-C4'-P energy: -30.142 tors. eta vs tors. theta energy: -62.710 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: 4 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -829.723607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.723607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.323607 (E_RNA) where: Base-Base interactions energy: -475.299 where: short stacking energy: -195.028 Base-Backbone interact. energy: -0.154 local terms energy: -231.870430 where: bonds (distance) C4'-P energy: -44.613 bonds (distance) P-C4' energy: -54.625 flat angles C4'-P-C4' energy: -50.603 flat angles P-C4'-P energy: -32.967 tors. eta vs tors. theta energy: -49.062 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: 8, replica: 6 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -710.774344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.774344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.774344 (E_RNA) where: Base-Base interactions energy: -387.081 where: short stacking energy: -164.689 Base-Backbone interact. energy: 0.292 local terms energy: -206.985115 where: bonds (distance) C4'-P energy: -46.726 bonds (distance) P-C4' energy: -43.105 flat angles C4'-P-C4' energy: -57.453 flat angles P-C4'-P energy: -28.619 tors. eta vs tors. theta energy: -31.082 Dist. restrs. and SS energy: -117.000 (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: 436 Temperature: 1.300000 Total energy: -692.892501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.892501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.292501 (E_RNA) where: Base-Base interactions energy: -368.479 where: short stacking energy: -142.594 Base-Backbone interact. energy: -2.079 local terms energy: -201.734532 where: bonds (distance) C4'-P energy: -50.663 bonds (distance) P-C4' energy: -37.334 flat angles C4'-P-C4' energy: -48.564 flat angles P-C4'-P energy: -29.191 tors. eta vs tors. theta energy: -35.982 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: 10, replica: 1 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -709.139072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.139072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.339072 (E_RNA) where: Base-Base interactions energy: -396.715 where: short stacking energy: -165.364 Base-Backbone interact. energy: -0.019 local terms energy: -193.605684 where: bonds (distance) C4'-P energy: -33.591 bonds (distance) P-C4' energy: -47.341 flat angles C4'-P-C4' energy: -50.104 flat angles P-C4'-P energy: -20.055 tors. eta vs tors. theta energy: -42.515 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: 1, replica: 10 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -1076.684976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.684976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.084976 (E_RNA) where: Base-Base interactions energy: -682.143 where: short stacking energy: -258.895 Base-Backbone interact. energy: -2.390 local terms energy: -271.552138 where: bonds (distance) C4'-P energy: -61.283 bonds (distance) P-C4' energy: -57.806 flat angles C4'-P-C4' energy: -48.460 flat angles P-C4'-P energy: -41.395 tors. eta vs tors. theta energy: -62.609 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: 2, replica: 2 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -1020.408272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.408272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.808272 (E_RNA) where: Base-Base interactions energy: -615.085 where: short stacking energy: -240.507 Base-Backbone interact. energy: -1.497 local terms energy: -283.226347 where: bonds (distance) C4'-P energy: -52.855 bonds (distance) P-C4' energy: -55.235 flat angles C4'-P-C4' energy: -57.480 flat angles P-C4'-P energy: -50.178 tors. eta vs tors. theta energy: -67.478 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: 3, replica: 7 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -961.393747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.393747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.793747 (E_RNA) where: Base-Base interactions energy: -576.802 where: short stacking energy: -233.585 Base-Backbone interact. energy: -1.912 local terms energy: -262.079547 where: bonds (distance) C4'-P energy: -52.661 bonds (distance) P-C4' energy: -55.222 flat angles C4'-P-C4' energy: -53.997 flat angles P-C4'-P energy: -36.842 tors. eta vs tors. theta energy: -63.357 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: 4, replica: 5 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -996.780369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.780369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.780369 (E_RNA) where: Base-Base interactions energy: -593.716 where: short stacking energy: -242.094 Base-Backbone interact. energy: -2.132 local terms energy: -283.932543 where: bonds (distance) C4'-P energy: -53.633 bonds (distance) P-C4' energy: -55.118 flat angles C4'-P-C4' energy: -62.838 flat angles P-C4'-P energy: -38.384 tors. eta vs tors. theta energy: -73.960 Dist. restrs. and SS energy: -117.000 (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: 437 Temperature: 1.100000 Total energy: -943.619463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.619463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.219463 (E_RNA) where: Base-Base interactions energy: -578.171 where: short stacking energy: -245.989 Base-Backbone interact. energy: -0.800 local terms energy: -242.248058 where: bonds (distance) C4'-P energy: -46.775 bonds (distance) P-C4' energy: -46.170 flat angles C4'-P-C4' energy: -44.024 flat angles P-C4'-P energy: -31.748 tors. eta vs tors. theta energy: -73.531 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: 6, replica: 4 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -827.330839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.330839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.130839 (E_RNA) where: Base-Base interactions energy: -468.007 where: short stacking energy: -193.849 Base-Backbone interact. energy: -0.422 local terms energy: -243.701653 where: bonds (distance) C4'-P energy: -52.778 bonds (distance) P-C4' energy: -48.131 flat angles C4'-P-C4' energy: -55.703 flat angles P-C4'-P energy: -31.153 tors. eta vs tors. theta energy: -55.937 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: 8 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -875.504369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.504369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.904369 (E_RNA) where: Base-Base interactions energy: -510.598 where: short stacking energy: -202.946 Base-Backbone interact. energy: -1.494 local terms energy: -242.812359 where: bonds (distance) C4'-P energy: -41.086 bonds (distance) P-C4' energy: -52.484 flat angles C4'-P-C4' energy: -55.891 flat angles P-C4'-P energy: -30.882 tors. eta vs tors. theta energy: -62.470 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: 6 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -721.727119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.727119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.727119 (E_RNA) where: Base-Base interactions energy: -393.611 where: short stacking energy: -158.107 Base-Backbone interact. energy: 3.584 local terms energy: -214.700084 where: bonds (distance) C4'-P energy: -50.493 bonds (distance) P-C4' energy: -52.930 flat angles C4'-P-C4' energy: -47.382 flat angles P-C4'-P energy: -28.081 tors. eta vs tors. theta energy: -35.814 Dist. restrs. and SS energy: -117.000 (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: 437 Temperature: 1.300000 Total energy: -707.761596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.761596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.161596 (E_RNA) where: Base-Base interactions energy: -392.627 where: short stacking energy: -153.498 Base-Backbone interact. energy: 1.900 local terms energy: -196.434456 where: bonds (distance) C4'-P energy: -44.512 bonds (distance) P-C4' energy: -43.411 flat angles C4'-P-C4' energy: -41.864 flat angles P-C4'-P energy: -35.981 tors. eta vs tors. theta energy: -30.667 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: 10, replica: 1 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -664.509464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.509464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.109464 (E_RNA) where: Base-Base interactions energy: -358.038 where: short stacking energy: -140.955 Base-Backbone interact. energy: -1.020 local terms energy: -183.051893 where: bonds (distance) C4'-P energy: -36.618 bonds (distance) P-C4' energy: -34.847 flat angles C4'-P-C4' energy: -45.833 flat angles P-C4'-P energy: -34.027 tors. eta vs tors. theta energy: -31.728 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: 10 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -1071.765480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.765480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.365480 (E_RNA) where: Base-Base interactions energy: -678.081 where: short stacking energy: -247.801 Base-Backbone interact. energy: -2.933 local terms energy: -268.351884 where: bonds (distance) C4'-P energy: -51.351 bonds (distance) P-C4' energy: -57.261 flat angles C4'-P-C4' energy: -54.805 flat angles P-C4'-P energy: -41.503 tors. eta vs tors. theta energy: -63.432 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: 2, replica: 2 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -1020.254511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.254511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.854511 (E_RNA) where: Base-Base interactions energy: -618.315 where: short stacking energy: -256.908 Base-Backbone interact. energy: -0.711 local terms energy: -278.829321 where: bonds (distance) C4'-P energy: -53.100 bonds (distance) P-C4' energy: -52.178 flat angles C4'-P-C4' energy: -60.069 flat angles P-C4'-P energy: -42.451 tors. eta vs tors. theta energy: -71.032 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: 3, replica: 5 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -986.221164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.221164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.821164 (E_RNA) where: Base-Base interactions energy: -614.007 where: short stacking energy: -235.308 Base-Backbone interact. energy: 0.815 local terms energy: -250.629085 where: bonds (distance) C4'-P energy: -43.074 bonds (distance) P-C4' energy: -49.927 flat angles C4'-P-C4' energy: -57.153 flat angles P-C4'-P energy: -34.742 tors. eta vs tors. theta energy: -65.733 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: 4, replica: 7 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -927.972225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.972225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.572225 (E_RNA) where: Base-Base interactions energy: -558.238 where: short stacking energy: -247.452 Base-Backbone interact. energy: 1.117 local terms energy: -248.450590 where: bonds (distance) C4'-P energy: -48.569 bonds (distance) P-C4' energy: -47.816 flat angles C4'-P-C4' energy: -56.832 flat angles P-C4'-P energy: -35.801 tors. eta vs tors. theta energy: -59.432 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: 5, replica: 3 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -940.521805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.521805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.521805 (E_RNA) where: Base-Base interactions energy: -557.133 where: short stacking energy: -244.697 Base-Backbone interact. energy: -1.031 local terms energy: -265.358079 where: bonds (distance) C4'-P energy: -48.663 bonds (distance) P-C4' energy: -55.645 flat angles C4'-P-C4' energy: -51.840 flat angles P-C4'-P energy: -36.449 tors. eta vs tors. theta energy: -72.761 Dist. restrs. and SS energy: -117.000 (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: 438 Temperature: 1.150000 Total energy: -856.496753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.496753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.896753 (E_RNA) where: Base-Base interactions energy: -504.063 where: short stacking energy: -220.123 Base-Backbone interact. energy: -1.121 local terms energy: -230.712079 where: bonds (distance) C4'-P energy: -47.655 bonds (distance) P-C4' energy: -53.043 flat angles C4'-P-C4' energy: -49.784 flat angles P-C4'-P energy: -32.918 tors. eta vs tors. theta energy: -47.312 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: 7, replica: 8 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -849.712114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.712114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.312114 (E_RNA) where: Base-Base interactions energy: -495.870 where: short stacking energy: -212.013 Base-Backbone interact. energy: 2.126 local terms energy: -233.568133 where: bonds (distance) C4'-P energy: -44.504 bonds (distance) P-C4' energy: -45.046 flat angles C4'-P-C4' energy: -48.706 flat angles P-C4'-P energy: -32.306 tors. eta vs tors. theta energy: -63.006 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: 8, replica: 6 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -721.049601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.049601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.449601 (E_RNA) where: Base-Base interactions energy: -385.068 where: short stacking energy: -173.543 Base-Backbone interact. energy: -0.977 local terms energy: -214.404689 where: bonds (distance) C4'-P energy: -47.657 bonds (distance) P-C4' energy: -50.838 flat angles C4'-P-C4' energy: -45.091 flat angles P-C4'-P energy: -29.347 tors. eta vs tors. theta energy: -41.472 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: 9, replica: 1 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -738.822617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.822617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.222617 (E_RNA) where: Base-Base interactions energy: -427.836 where: short stacking energy: -164.216 Base-Backbone interact. energy: 0.831 local terms energy: -191.218301 where: bonds (distance) C4'-P energy: -44.207 bonds (distance) P-C4' energy: -36.613 flat angles C4'-P-C4' energy: -47.736 flat angles P-C4'-P energy: -28.436 tors. eta vs tors. theta energy: -34.226 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: 10, replica: 9 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -686.185365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.185365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.185365 (E_RNA) where: Base-Base interactions energy: -379.825 where: short stacking energy: -141.822 Base-Backbone interact. energy: -2.553 local terms energy: -186.807965 where: bonds (distance) C4'-P energy: -50.483 bonds (distance) P-C4' energy: -39.488 flat angles C4'-P-C4' energy: -43.216 flat angles P-C4'-P energy: -32.365 tors. eta vs tors. theta energy: -21.255 Dist. restrs. and SS energy: -117.000 (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: 439 Temperature: 0.900000 Total energy: -1082.302071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.302071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.702071 (E_RNA) where: Base-Base interactions energy: -678.229 where: short stacking energy: -253.551 Base-Backbone interact. energy: 0.418 local terms energy: -283.891410 where: bonds (distance) C4'-P energy: -62.404 bonds (distance) P-C4' energy: -54.344 flat angles C4'-P-C4' energy: -56.611 flat angles P-C4'-P energy: -41.491 tors. eta vs tors. theta energy: -69.042 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: 2, replica: 2 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -1024.538087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.538087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.138087 (E_RNA) where: Base-Base interactions energy: -629.904 where: short stacking energy: -265.261 Base-Backbone interact. energy: -1.685 local terms energy: -270.549104 where: bonds (distance) C4'-P energy: -43.986 bonds (distance) P-C4' energy: -52.281 flat angles C4'-P-C4' energy: -57.482 flat angles P-C4'-P energy: -39.989 tors. eta vs tors. theta energy: -76.811 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: 3, replica: 5 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -1008.043411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.043411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.643411 (E_RNA) where: Base-Base interactions energy: -597.599 where: short stacking energy: -245.915 Base-Backbone interact. energy: 0.811 local terms energy: -288.855726 where: bonds (distance) C4'-P energy: -53.372 bonds (distance) P-C4' energy: -57.274 flat angles C4'-P-C4' energy: -61.335 flat angles P-C4'-P energy: -39.873 tors. eta vs tors. theta energy: -77.002 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: 4, replica: 3 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -951.978681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.978681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.378681 (E_RNA) where: Base-Base interactions energy: -571.561 where: short stacking energy: -227.962 Base-Backbone interact. energy: -3.128 local terms energy: -256.689009 where: bonds (distance) C4'-P energy: -58.731 bonds (distance) P-C4' energy: -44.362 flat angles C4'-P-C4' energy: -51.182 flat angles P-C4'-P energy: -34.097 tors. eta vs tors. theta energy: -68.316 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: 5, replica: 7 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -875.833016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.833016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.433016 (E_RNA) where: Base-Base interactions energy: -521.485 where: short stacking energy: -207.579 Base-Backbone interact. energy: -0.319 local terms energy: -231.628710 where: bonds (distance) C4'-P energy: -45.057 bonds (distance) P-C4' energy: -46.414 flat angles C4'-P-C4' energy: -52.047 flat angles P-C4'-P energy: -32.628 tors. eta vs tors. theta energy: -55.482 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: 6, replica: 4 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -850.040888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.040888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.240888 (E_RNA) where: Base-Base interactions energy: -510.498 where: short stacking energy: -208.940 Base-Backbone interact. energy: -0.129 local terms energy: -220.614011 where: bonds (distance) C4'-P energy: -53.864 bonds (distance) P-C4' energy: -47.090 flat angles C4'-P-C4' energy: -40.181 flat angles P-C4'-P energy: -30.909 tors. eta vs tors. theta energy: -48.570 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: 8 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -867.407320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.407320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.007320 (E_RNA) where: Base-Base interactions energy: -527.938 where: short stacking energy: -210.145 Base-Backbone interact. energy: -0.758 local terms energy: -216.311211 where: bonds (distance) C4'-P energy: -43.256 bonds (distance) P-C4' energy: -41.260 flat angles C4'-P-C4' energy: -45.903 flat angles P-C4'-P energy: -29.391 tors. eta vs tors. theta energy: -56.501 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: 8, replica: 1 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -761.881927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.881927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.081927 (E_RNA) where: Base-Base interactions energy: -424.874 where: short stacking energy: -170.563 Base-Backbone interact. energy: 0.135 local terms energy: -218.343089 where: bonds (distance) C4'-P energy: -49.833 bonds (distance) P-C4' energy: -52.191 flat angles C4'-P-C4' energy: -46.986 flat angles P-C4'-P energy: -23.538 tors. eta vs tors. theta energy: -45.795 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: 9, replica: 6 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -699.175958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.175958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.375958 (E_RNA) where: Base-Base interactions energy: -372.069 where: short stacking energy: -145.903 Base-Backbone interact. energy: -0.672 local terms energy: -207.635329 where: bonds (distance) C4'-P energy: -44.948 bonds (distance) P-C4' energy: -50.381 flat angles C4'-P-C4' energy: -45.965 flat angles P-C4'-P energy: -35.618 tors. eta vs tors. theta energy: -30.723 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: 10, replica: 9 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -672.064923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.064923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.464923 (E_RNA) where: Base-Base interactions energy: -362.638 where: short stacking energy: -140.787 Base-Backbone interact. energy: 0.219 local terms energy: -189.045702 where: bonds (distance) C4'-P energy: -42.399 bonds (distance) P-C4' energy: -51.105 flat angles C4'-P-C4' energy: -39.243 flat angles P-C4'-P energy: -31.440 tors. eta vs tors. theta energy: -24.859 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: 1, replica: 10 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -1084.379245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.379245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.979245 (E_RNA) where: Base-Base interactions energy: -681.107 where: short stacking energy: -268.311 Base-Backbone interact. energy: 0.380 local terms energy: -281.252548 where: bonds (distance) C4'-P energy: -59.139 bonds (distance) P-C4' energy: -57.438 flat angles C4'-P-C4' energy: -55.998 flat angles P-C4'-P energy: -41.388 tors. eta vs tors. theta energy: -67.289 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: 2, replica: 2 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -1008.371222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.371222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.971222 (E_RNA) where: Base-Base interactions energy: -601.281 where: short stacking energy: -257.390 Base-Backbone interact. energy: -0.437 local terms energy: -284.253550 where: bonds (distance) C4'-P energy: -54.629 bonds (distance) P-C4' energy: -57.986 flat angles C4'-P-C4' energy: -57.958 flat angles P-C4'-P energy: -38.349 tors. eta vs tors. theta energy: -75.331 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: 3, replica: 5 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -992.506944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.506944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.106944 (E_RNA) where: Base-Base interactions energy: -596.350 where: short stacking energy: -249.882 Base-Backbone interact. energy: 1.588 local terms energy: -275.345506 where: bonds (distance) C4'-P energy: -42.560 bonds (distance) P-C4' energy: -46.453 flat angles C4'-P-C4' energy: -61.435 flat angles P-C4'-P energy: -45.629 tors. eta vs tors. theta energy: -79.269 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: 4, replica: 3 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -933.558760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.558760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.158760 (E_RNA) where: Base-Base interactions energy: -556.944 where: short stacking energy: -223.955 Base-Backbone interact. energy: -0.699 local terms energy: -253.515945 where: bonds (distance) C4'-P energy: -44.992 bonds (distance) P-C4' energy: -51.001 flat angles C4'-P-C4' energy: -50.760 flat angles P-C4'-P energy: -38.797 tors. eta vs tors. theta energy: -67.966 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: 5, replica: 4 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -904.552252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.552252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.152252 (E_RNA) where: Base-Base interactions energy: -556.572 where: short stacking energy: -232.201 Base-Backbone interact. energy: 2.465 local terms energy: -228.045132 where: bonds (distance) C4'-P energy: -38.729 bonds (distance) P-C4' energy: -44.820 flat angles C4'-P-C4' energy: -43.754 flat angles P-C4'-P energy: -32.847 tors. eta vs tors. theta energy: -67.896 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: 6, replica: 7 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -851.046331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.046331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.846331 (E_RNA) where: Base-Base interactions energy: -485.752 where: short stacking energy: -218.214 Base-Backbone interact. energy: -0.743 local terms energy: -249.350997 where: bonds (distance) C4'-P energy: -57.796 bonds (distance) P-C4' energy: -49.396 flat angles C4'-P-C4' energy: -57.123 flat angles P-C4'-P energy: -32.720 tors. eta vs tors. theta energy: -52.316 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: 8 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -869.486729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.486729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.086729 (E_RNA) where: Base-Base interactions energy: -507.821 where: short stacking energy: -191.518 Base-Backbone interact. energy: -0.688 local terms energy: -238.578034 where: bonds (distance) C4'-P energy: -55.311 bonds (distance) P-C4' energy: -42.982 flat angles C4'-P-C4' energy: -48.980 flat angles P-C4'-P energy: -38.280 tors. eta vs tors. theta energy: -53.025 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: 8, replica: 1 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -738.212472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.212472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.412472 (E_RNA) where: Base-Base interactions energy: -417.591 where: short stacking energy: -176.352 Base-Backbone interact. energy: 0.473 local terms energy: -202.294939 where: bonds (distance) C4'-P energy: -47.667 bonds (distance) P-C4' energy: -42.600 flat angles C4'-P-C4' energy: -46.134 flat angles P-C4'-P energy: -35.197 tors. eta vs tors. theta energy: -30.697 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: 9, replica: 9 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -677.125241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.125241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.125241 (E_RNA) where: Base-Base interactions energy: -375.612 where: short stacking energy: -146.556 Base-Backbone interact. energy: 2.690 local terms energy: -187.203085 where: bonds (distance) C4'-P energy: -44.071 bonds (distance) P-C4' energy: -44.336 flat angles C4'-P-C4' energy: -50.187 flat angles P-C4'-P energy: -26.955 tors. eta vs tors. theta energy: -21.654 Dist. restrs. and SS energy: -117.000 (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: 440 Temperature: 1.350000 Total energy: -661.008359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.008359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.608359 (E_RNA) where: Base-Base interactions energy: -377.789 where: short stacking energy: -155.540 Base-Backbone interact. energy: 5.484 local terms energy: -175.303690 where: bonds (distance) C4'-P energy: -28.739 bonds (distance) P-C4' energy: -36.950 flat angles C4'-P-C4' energy: -38.204 flat angles P-C4'-P energy: -32.122 tors. eta vs tors. theta energy: -39.289 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: 1, replica: 10 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -1074.660093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.660093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.260093 (E_RNA) where: Base-Base interactions energy: -666.973 where: short stacking energy: -263.411 Base-Backbone interact. energy: -1.201 local terms energy: -284.086100 where: bonds (distance) C4'-P energy: -59.735 bonds (distance) P-C4' energy: -64.820 flat angles C4'-P-C4' energy: -55.690 flat angles P-C4'-P energy: -39.450 tors. eta vs tors. theta energy: -64.390 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: 2, replica: 2 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -1026.930585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.930585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.530585 (E_RNA) where: Base-Base interactions energy: -629.001 where: short stacking energy: -271.898 Base-Backbone interact. energy: 0.448 local terms energy: -275.977961 where: bonds (distance) C4'-P energy: -51.472 bonds (distance) P-C4' energy: -53.316 flat angles C4'-P-C4' energy: -55.850 flat angles P-C4'-P energy: -35.784 tors. eta vs tors. theta energy: -79.554 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: 3, replica: 5 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -1013.670552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.670552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.870552 (E_RNA) where: Base-Base interactions energy: -629.480 where: short stacking energy: -261.579 Base-Backbone interact. energy: -2.012 local terms energy: -263.377998 where: bonds (distance) C4'-P energy: -43.750 bonds (distance) P-C4' energy: -53.867 flat angles C4'-P-C4' energy: -60.006 flat angles P-C4'-P energy: -31.124 tors. eta vs tors. theta energy: -74.631 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: 4, replica: 3 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -965.011403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.011403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.611403 (E_RNA) where: Base-Base interactions energy: -596.624 where: short stacking energy: -252.657 Base-Backbone interact. energy: -2.346 local terms energy: -243.641457 where: bonds (distance) C4'-P energy: -43.247 bonds (distance) P-C4' energy: -52.165 flat angles C4'-P-C4' energy: -52.252 flat angles P-C4'-P energy: -26.049 tors. eta vs tors. theta energy: -69.927 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: 5, replica: 4 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -911.982096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.982096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.382096 (E_RNA) where: Base-Base interactions energy: -559.718 where: short stacking energy: -212.160 Base-Backbone interact. energy: -0.435 local terms energy: -231.228930 where: bonds (distance) C4'-P energy: -47.328 bonds (distance) P-C4' energy: -46.209 flat angles C4'-P-C4' energy: -47.949 flat angles P-C4'-P energy: -39.853 tors. eta vs tors. theta energy: -49.889 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: 6, replica: 8 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -914.314638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.314638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.714638 (E_RNA) where: Base-Base interactions energy: -573.854 where: short stacking energy: -222.231 Base-Backbone interact. energy: 0.038 local terms energy: -219.898046 where: bonds (distance) C4'-P energy: -35.452 bonds (distance) P-C4' energy: -47.696 flat angles C4'-P-C4' energy: -48.090 flat angles P-C4'-P energy: -22.968 tors. eta vs tors. theta energy: -65.692 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: 7, replica: 7 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -855.853949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.853949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.253949 (E_RNA) where: Base-Base interactions energy: -511.801 where: short stacking energy: -207.315 Base-Backbone interact. energy: -0.565 local terms energy: -222.887686 where: bonds (distance) C4'-P energy: -45.560 bonds (distance) P-C4' energy: -48.002 flat angles C4'-P-C4' energy: -51.389 flat angles P-C4'-P energy: -29.041 tors. eta vs tors. theta energy: -48.895 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: 1 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -743.296440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.296440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.696440 (E_RNA) where: Base-Base interactions energy: -406.995 where: short stacking energy: -182.100 Base-Backbone interact. energy: 3.277 local terms energy: -218.978523 where: bonds (distance) C4'-P energy: -43.031 bonds (distance) P-C4' energy: -44.874 flat angles C4'-P-C4' energy: -53.119 flat angles P-C4'-P energy: -30.624 tors. eta vs tors. theta energy: -47.331 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: 9, replica: 9 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -659.390872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.390872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.590872 (E_RNA) where: Base-Base interactions energy: -345.979 where: short stacking energy: -133.896 Base-Backbone interact. energy: -1.299 local terms energy: -193.313258 where: bonds (distance) C4'-P energy: -45.559 bonds (distance) P-C4' energy: -40.889 flat angles C4'-P-C4' energy: -46.772 flat angles P-C4'-P energy: -38.153 tors. eta vs tors. theta energy: -21.940 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: 10, replica: 6 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -678.744162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.744162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.744162 (E_RNA) where: Base-Base interactions energy: -390.112 where: short stacking energy: -145.788 Base-Backbone interact. energy: -0.853 local terms energy: -170.779171 where: bonds (distance) C4'-P energy: -35.450 bonds (distance) P-C4' energy: -37.389 flat angles C4'-P-C4' energy: -38.652 flat angles P-C4'-P energy: -27.262 tors. eta vs tors. theta energy: -32.026 Dist. restrs. and SS energy: -117.000 (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: 442 Temperature: 0.900000 Total energy: -1063.407877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.407877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.807877 (E_RNA) where: Base-Base interactions energy: -675.960 where: short stacking energy: -267.937 Base-Backbone interact. energy: -1.165 local terms energy: -265.682391 where: bonds (distance) C4'-P energy: -53.323 bonds (distance) P-C4' energy: -49.878 flat angles C4'-P-C4' energy: -57.001 flat angles P-C4'-P energy: -38.805 tors. eta vs tors. theta energy: -66.677 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: 2, replica: 2 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -1019.609156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.609156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.209156 (E_RNA) where: Base-Base interactions energy: -612.874 where: short stacking energy: -263.461 Base-Backbone interact. energy: -1.928 local terms energy: -282.407119 where: bonds (distance) C4'-P energy: -56.252 bonds (distance) P-C4' energy: -49.429 flat angles C4'-P-C4' energy: -63.801 flat angles P-C4'-P energy: -38.365 tors. eta vs tors. theta energy: -74.561 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: 3, replica: 5 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -996.005658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.005658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.205658 (E_RNA) where: Base-Base interactions energy: -591.424 where: short stacking energy: -243.661 Base-Backbone interact. energy: -0.749 local terms energy: -285.032813 where: bonds (distance) C4'-P energy: -51.665 bonds (distance) P-C4' energy: -62.099 flat angles C4'-P-C4' energy: -58.389 flat angles P-C4'-P energy: -37.887 tors. eta vs tors. theta energy: -74.993 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: 4, replica: 3 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -928.644589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.644589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.844589 (E_RNA) where: Base-Base interactions energy: -569.069 where: short stacking energy: -226.447 Base-Backbone interact. energy: 1.663 local terms energy: -242.438085 where: bonds (distance) C4'-P energy: -51.325 bonds (distance) P-C4' energy: -43.753 flat angles C4'-P-C4' energy: -48.457 flat angles P-C4'-P energy: -32.772 tors. eta vs tors. theta energy: -66.131 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: 5, replica: 4 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -916.602314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.602314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.202314 (E_RNA) where: Base-Base interactions energy: -552.435 where: short stacking energy: -222.801 Base-Backbone interact. energy: -0.662 local terms energy: -241.104377 where: bonds (distance) C4'-P energy: -53.058 bonds (distance) P-C4' energy: -50.857 flat angles C4'-P-C4' energy: -47.690 flat angles P-C4'-P energy: -27.175 tors. eta vs tors. theta energy: -62.324 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: 6, replica: 8 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -906.415413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.415413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.015413 (E_RNA) where: Base-Base interactions energy: -533.020 where: short stacking energy: -203.654 Base-Backbone interact. energy: -1.220 local terms energy: -249.775706 where: bonds (distance) C4'-P energy: -51.892 bonds (distance) P-C4' energy: -51.042 flat angles C4'-P-C4' energy: -51.914 flat angles P-C4'-P energy: -40.083 tors. eta vs tors. theta energy: -54.845 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: 7, replica: 7 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -852.374320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.374320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.774320 (E_RNA) where: Base-Base interactions energy: -507.179 where: short stacking energy: -205.822 Base-Backbone interact. energy: -2.731 local terms energy: -221.864242 where: bonds (distance) C4'-P energy: -45.347 bonds (distance) P-C4' energy: -40.679 flat angles C4'-P-C4' energy: -50.221 flat angles P-C4'-P energy: -32.675 tors. eta vs tors. theta energy: -52.942 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: 1 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -749.453530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.453530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.653530 (E_RNA) where: Base-Base interactions energy: -434.826 where: short stacking energy: -187.293 Base-Backbone interact. energy: 0.172 local terms energy: -195.999319 where: bonds (distance) C4'-P energy: -44.765 bonds (distance) P-C4' energy: -40.881 flat angles C4'-P-C4' energy: -40.094 flat angles P-C4'-P energy: -31.449 tors. eta vs tors. theta energy: -38.811 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: 9, replica: 9 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -680.002867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.002867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.402867 (E_RNA) where: Base-Base interactions energy: -368.004 where: short stacking energy: -156.041 Base-Backbone interact. energy: 2.255 local terms energy: -193.654031 where: bonds (distance) C4'-P energy: -43.068 bonds (distance) P-C4' energy: -52.321 flat angles C4'-P-C4' energy: -32.143 flat angles P-C4'-P energy: -26.451 tors. eta vs tors. theta energy: -39.670 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: 10, replica: 6 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -666.423033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.423033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.223033 (E_RNA) where: Base-Base interactions energy: -353.968 where: short stacking energy: -139.490 Base-Backbone interact. energy: -0.973 local terms energy: -196.281488 where: bonds (distance) C4'-P energy: -47.428 bonds (distance) P-C4' energy: -50.122 flat angles C4'-P-C4' energy: -42.186 flat angles P-C4'-P energy: -29.263 tors. eta vs tors. theta energy: -27.282 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: 10 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -1079.163670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.163670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.563670 (E_RNA) where: Base-Base interactions energy: -690.336 where: short stacking energy: -265.112 Base-Backbone interact. energy: 0.478 local terms energy: -268.705470 where: bonds (distance) C4'-P energy: -56.058 bonds (distance) P-C4' energy: -56.623 flat angles C4'-P-C4' energy: -50.422 flat angles P-C4'-P energy: -36.693 tors. eta vs tors. theta energy: -68.909 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: 2, replica: 2 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -1027.143975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.143975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.743975 (E_RNA) where: Base-Base interactions energy: -607.871 where: short stacking energy: -246.962 Base-Backbone interact. energy: -2.042 local terms energy: -294.830422 where: bonds (distance) C4'-P energy: -55.409 bonds (distance) P-C4' energy: -53.717 flat angles C4'-P-C4' energy: -59.134 flat angles P-C4'-P energy: -47.680 tors. eta vs tors. theta energy: -78.891 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: 3, replica: 5 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -1004.919450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.919450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.119450 (E_RNA) where: Base-Base interactions energy: -609.699 where: short stacking energy: -252.349 Base-Backbone interact. energy: -0.281 local terms energy: -276.138841 where: bonds (distance) C4'-P energy: -48.077 bonds (distance) P-C4' energy: -52.713 flat angles C4'-P-C4' energy: -57.558 flat angles P-C4'-P energy: -42.400 tors. eta vs tors. theta energy: -75.390 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: 4, replica: 4 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -944.563147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.563147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.963147 (E_RNA) where: Base-Base interactions energy: -552.729 where: short stacking energy: -232.097 Base-Backbone interact. energy: 0.449 local terms energy: -271.682759 where: bonds (distance) C4'-P energy: -58.979 bonds (distance) P-C4' energy: -56.872 flat angles C4'-P-C4' energy: -55.695 flat angles P-C4'-P energy: -34.266 tors. eta vs tors. theta energy: -65.871 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: 5, replica: 3 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -897.557494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.557494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.157494 (E_RNA) where: Base-Base interactions energy: -541.601 where: short stacking energy: -216.662 Base-Backbone interact. energy: 0.261 local terms energy: -233.817717 where: bonds (distance) C4'-P energy: -46.171 bonds (distance) P-C4' energy: -54.047 flat angles C4'-P-C4' energy: -47.902 flat angles P-C4'-P energy: -31.877 tors. eta vs tors. theta energy: -53.821 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: 6, replica: 8 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -909.889120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.889120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.289120 (E_RNA) where: Base-Base interactions energy: -562.089 where: short stacking energy: -213.650 Base-Backbone interact. energy: -0.996 local terms energy: -226.203873 where: bonds (distance) C4'-P energy: -45.645 bonds (distance) P-C4' energy: -47.482 flat angles C4'-P-C4' energy: -51.165 flat angles P-C4'-P energy: -26.037 tors. eta vs tors. theta energy: -55.876 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: 7, replica: 7 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -837.479667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.479667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.879667 (E_RNA) where: Base-Base interactions energy: -494.794 where: short stacking energy: -208.487 Base-Backbone interact. energy: -1.847 local terms energy: -220.238852 where: bonds (distance) C4'-P energy: -37.011 bonds (distance) P-C4' energy: -53.540 flat angles C4'-P-C4' energy: -55.614 flat angles P-C4'-P energy: -26.084 tors. eta vs tors. theta energy: -47.990 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: 1 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -760.011389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.011389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.411389 (E_RNA) where: Base-Base interactions energy: -427.804 where: short stacking energy: -170.054 Base-Backbone interact. energy: 0.424 local terms energy: -212.031559 where: bonds (distance) C4'-P energy: -50.686 bonds (distance) P-C4' energy: -44.173 flat angles C4'-P-C4' energy: -45.636 flat angles P-C4'-P energy: -33.222 tors. eta vs tors. theta energy: -38.315 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: 9, replica: 9 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -667.361559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.361559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.361559 (E_RNA) where: Base-Base interactions energy: -385.604 where: short stacking energy: -145.594 Base-Backbone interact. energy: 2.340 local terms energy: -167.097624 where: bonds (distance) C4'-P energy: -47.861 bonds (distance) P-C4' energy: -32.364 flat angles C4'-P-C4' energy: -39.309 flat angles P-C4'-P energy: -23.732 tors. eta vs tors. theta energy: -23.832 Dist. restrs. and SS energy: -117.000 (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: 443 Temperature: 1.350000 Total energy: -697.029933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.029933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.429933 (E_RNA) where: Base-Base interactions energy: -377.245 where: short stacking energy: -158.119 Base-Backbone interact. energy: -0.782 local terms energy: -198.402551 where: bonds (distance) C4'-P energy: -38.152 bonds (distance) P-C4' energy: -57.279 flat angles C4'-P-C4' energy: -44.581 flat angles P-C4'-P energy: -31.437 tors. eta vs tors. theta energy: -26.954 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: 1, replica: 10 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -1061.357167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.357167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.757167 (E_RNA) where: Base-Base interactions energy: -662.987 where: short stacking energy: -261.860 Base-Backbone interact. energy: -0.813 local terms energy: -276.957981 where: bonds (distance) C4'-P energy: -56.155 bonds (distance) P-C4' energy: -61.286 flat angles C4'-P-C4' energy: -56.731 flat angles P-C4'-P energy: -39.030 tors. eta vs tors. theta energy: -63.756 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: 2, replica: 2 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -1007.609768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.609768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.209768 (E_RNA) where: Base-Base interactions energy: -610.230 where: short stacking energy: -255.921 Base-Backbone interact. energy: -0.860 local terms energy: -274.119934 where: bonds (distance) C4'-P energy: -43.522 bonds (distance) P-C4' energy: -54.361 flat angles C4'-P-C4' energy: -51.511 flat angles P-C4'-P energy: -49.984 tors. eta vs tors. theta energy: -74.742 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: 3, replica: 5 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -987.704227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.704227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.304227 (E_RNA) where: Base-Base interactions energy: -587.870 where: short stacking energy: -236.971 Base-Backbone interact. energy: -0.241 local terms energy: -277.193794 where: bonds (distance) C4'-P energy: -57.195 bonds (distance) P-C4' energy: -53.626 flat angles C4'-P-C4' energy: -63.340 flat angles P-C4'-P energy: -36.005 tors. eta vs tors. theta energy: -67.028 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: 4, replica: 4 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -962.903460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.903460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.303460 (E_RNA) where: Base-Base interactions energy: -578.815 where: short stacking energy: -235.699 Base-Backbone interact. energy: -0.506 local terms energy: -262.982325 where: bonds (distance) C4'-P energy: -48.997 bonds (distance) P-C4' energy: -55.262 flat angles C4'-P-C4' energy: -54.238 flat angles P-C4'-P energy: -36.488 tors. eta vs tors. theta energy: -67.997 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: 5, replica: 3 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -916.671781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.671781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.071781 (E_RNA) where: Base-Base interactions energy: -542.279 where: short stacking energy: -232.230 Base-Backbone interact. energy: -0.868 local terms energy: -252.924822 where: bonds (distance) C4'-P energy: -41.730 bonds (distance) P-C4' energy: -49.224 flat angles C4'-P-C4' energy: -52.971 flat angles P-C4'-P energy: -45.243 tors. eta vs tors. theta energy: -63.756 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: 6, replica: 8 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -909.238255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.238255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.838255 (E_RNA) where: Base-Base interactions energy: -545.261 where: short stacking energy: -208.743 Base-Backbone interact. energy: -1.232 local terms energy: -240.345066 where: bonds (distance) C4'-P energy: -43.427 bonds (distance) P-C4' energy: -58.656 flat angles C4'-P-C4' energy: -42.597 flat angles P-C4'-P energy: -33.982 tors. eta vs tors. theta energy: -61.684 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: 7, replica: 7 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -866.403580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.403580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.203580 (E_RNA) where: Base-Base interactions energy: -540.666 where: short stacking energy: -218.350 Base-Backbone interact. energy: 0.775 local terms energy: -211.312661 where: bonds (distance) C4'-P energy: -42.161 bonds (distance) P-C4' energy: -32.982 flat angles C4'-P-C4' energy: -55.488 flat angles P-C4'-P energy: -25.434 tors. eta vs tors. theta energy: -55.248 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: 8, replica: 1 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -763.542662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.542662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.942662 (E_RNA) where: Base-Base interactions energy: -429.347 where: short stacking energy: -172.632 Base-Backbone interact. energy: -0.539 local terms energy: -213.056073 where: bonds (distance) C4'-P energy: -46.376 bonds (distance) P-C4' energy: -54.893 flat angles C4'-P-C4' energy: -46.452 flat angles P-C4'-P energy: -30.812 tors. eta vs tors. theta energy: -34.523 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: 9, replica: 9 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -685.736011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.736011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.136011 (E_RNA) where: Base-Base interactions energy: -387.069 where: short stacking energy: -147.175 Base-Backbone interact. energy: 2.548 local terms energy: -180.614880 where: bonds (distance) C4'-P energy: -29.450 bonds (distance) P-C4' energy: -47.884 flat angles C4'-P-C4' energy: -36.936 flat angles P-C4'-P energy: -32.489 tors. eta vs tors. theta energy: -33.856 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: 10, replica: 6 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -672.620782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.620782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.620782 (E_RNA) where: Base-Base interactions energy: -380.842 where: short stacking energy: -150.835 Base-Backbone interact. energy: 1.036 local terms energy: -184.814626 where: bonds (distance) C4'-P energy: -34.134 bonds (distance) P-C4' energy: -38.185 flat angles C4'-P-C4' energy: -53.068 flat angles P-C4'-P energy: -27.980 tors. eta vs tors. theta energy: -31.447 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: 1, replica: 10 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -1082.709900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.709900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.309900 (E_RNA) where: Base-Base interactions energy: -683.072 where: short stacking energy: -272.123 Base-Backbone interact. energy: -0.259 local terms energy: -276.978854 where: bonds (distance) C4'-P energy: -57.458 bonds (distance) P-C4' energy: -51.669 flat angles C4'-P-C4' energy: -60.467 flat angles P-C4'-P energy: -35.276 tors. eta vs tors. theta energy: -72.110 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: 2, replica: 2 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -997.958844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.958844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.558844 (E_RNA) where: Base-Base interactions energy: -590.355 where: short stacking energy: -236.668 Base-Backbone interact. energy: -0.818 local terms energy: -284.386541 where: bonds (distance) C4'-P energy: -60.842 bonds (distance) P-C4' energy: -54.352 flat angles C4'-P-C4' energy: -52.774 flat angles P-C4'-P energy: -47.781 tors. eta vs tors. theta energy: -68.638 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: 3, replica: 5 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -981.720993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.720993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.320993 (E_RNA) where: Base-Base interactions energy: -600.380 where: short stacking energy: -247.882 Base-Backbone interact. energy: 0.378 local terms energy: -259.318938 where: bonds (distance) C4'-P energy: -48.312 bonds (distance) P-C4' energy: -47.415 flat angles C4'-P-C4' energy: -55.560 flat angles P-C4'-P energy: -38.672 tors. eta vs tors. theta energy: -69.360 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: 4, replica: 4 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -904.612772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.612772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.212772 (E_RNA) where: Base-Base interactions energy: -536.025 where: short stacking energy: -217.075 Base-Backbone interact. energy: -0.710 local terms energy: -245.478417 where: bonds (distance) C4'-P energy: -50.779 bonds (distance) P-C4' energy: -48.454 flat angles C4'-P-C4' energy: -52.080 flat angles P-C4'-P energy: -30.804 tors. eta vs tors. theta energy: -63.360 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: 5, replica: 3 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -921.608294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.608294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.008294 (E_RNA) where: Base-Base interactions energy: -552.978 where: short stacking energy: -222.122 Base-Backbone interact. energy: -1.248 local terms energy: -246.782243 where: bonds (distance) C4'-P energy: -43.506 bonds (distance) P-C4' energy: -48.112 flat angles C4'-P-C4' energy: -59.030 flat angles P-C4'-P energy: -40.663 tors. eta vs tors. theta energy: -55.471 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: 6, replica: 7 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -871.378843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.378843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.978843 (E_RNA) where: Base-Base interactions energy: -528.438 where: short stacking energy: -203.661 Base-Backbone interact. energy: 0.246 local terms energy: -220.786128 where: bonds (distance) C4'-P energy: -51.439 bonds (distance) P-C4' energy: -51.791 flat angles C4'-P-C4' energy: -45.909 flat angles P-C4'-P energy: -22.810 tors. eta vs tors. theta energy: -48.837 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: 7, replica: 8 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -874.551291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.551291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.151291 (E_RNA) where: Base-Base interactions energy: -530.669 where: short stacking energy: -205.855 Base-Backbone interact. energy: -1.418 local terms energy: -220.064456 where: bonds (distance) C4'-P energy: -45.634 bonds (distance) P-C4' energy: -42.555 flat angles C4'-P-C4' energy: -46.623 flat angles P-C4'-P energy: -33.031 tors. eta vs tors. theta energy: -52.222 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: 8, replica: 9 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -722.372384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.372384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.972384 (E_RNA) where: Base-Base interactions energy: -388.284 where: short stacking energy: -176.414 Base-Backbone interact. energy: -0.178 local terms energy: -211.510838 where: bonds (distance) C4'-P energy: -43.024 bonds (distance) P-C4' energy: -52.413 flat angles C4'-P-C4' energy: -42.502 flat angles P-C4'-P energy: -31.918 tors. eta vs tors. theta energy: -41.654 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: 9, replica: 1 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -729.273229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.273229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.673229 (E_RNA) where: Base-Base interactions energy: -400.071 where: short stacking energy: -165.451 Base-Backbone interact. energy: -0.838 local terms energy: -207.764011 where: bonds (distance) C4'-P energy: -38.410 bonds (distance) P-C4' energy: -52.010 flat angles C4'-P-C4' energy: -44.266 flat angles P-C4'-P energy: -35.086 tors. eta vs tors. theta energy: -37.991 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: 10, replica: 6 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -654.125717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.125717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.325717 (E_RNA) where: Base-Base interactions energy: -351.068 where: short stacking energy: -136.586 Base-Backbone interact. energy: -0.628 local terms energy: -192.629584 where: bonds (distance) C4'-P energy: -36.485 bonds (distance) P-C4' energy: -47.268 flat angles C4'-P-C4' energy: -47.691 flat angles P-C4'-P energy: -29.378 tors. eta vs tors. theta energy: -31.807 Dist. restrs. and SS energy: -109.800 (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: 446 Temperature: 0.900000 Total energy: -1071.200557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.200557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.800557 (E_RNA) where: Base-Base interactions energy: -688.611 where: short stacking energy: -264.152 Base-Backbone interact. energy: -2.295 local terms energy: -257.894246 where: bonds (distance) C4'-P energy: -47.884 bonds (distance) P-C4' energy: -52.402 flat angles C4'-P-C4' energy: -59.545 flat angles P-C4'-P energy: -32.920 tors. eta vs tors. theta energy: -65.143 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: 2, replica: 2 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -1019.903068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.903068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.303068 (E_RNA) where: Base-Base interactions energy: -616.132 where: short stacking energy: -246.613 Base-Backbone interact. energy: -1.738 local terms energy: -281.433411 where: bonds (distance) C4'-P energy: -55.528 bonds (distance) P-C4' energy: -64.003 flat angles C4'-P-C4' energy: -52.358 flat angles P-C4'-P energy: -38.904 tors. eta vs tors. theta energy: -70.641 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: 3, replica: 5 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -988.104008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.104008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.704008 (E_RNA) where: Base-Base interactions energy: -598.446 where: short stacking energy: -232.412 Base-Backbone interact. energy: -1.349 local terms energy: -265.909264 where: bonds (distance) C4'-P energy: -47.394 bonds (distance) P-C4' energy: -54.926 flat angles C4'-P-C4' energy: -62.283 flat angles P-C4'-P energy: -36.591 tors. eta vs tors. theta energy: -64.715 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: 4, replica: 4 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -955.959370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.959370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.359370 (E_RNA) where: Base-Base interactions energy: -571.818 where: short stacking energy: -223.021 Base-Backbone interact. energy: -0.755 local terms energy: -262.786862 where: bonds (distance) C4'-P energy: -55.258 bonds (distance) P-C4' energy: -52.951 flat angles C4'-P-C4' energy: -57.884 flat angles P-C4'-P energy: -36.505 tors. eta vs tors. theta energy: -60.189 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: 5, replica: 3 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -942.474984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.474984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.874984 (E_RNA) where: Base-Base interactions energy: -590.897 where: short stacking energy: -237.894 Base-Backbone interact. energy: -1.822 local terms energy: -229.156406 where: bonds (distance) C4'-P energy: -44.895 bonds (distance) P-C4' energy: -50.621 flat angles C4'-P-C4' energy: -42.597 flat angles P-C4'-P energy: -26.570 tors. eta vs tors. theta energy: -64.474 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: 6, replica: 7 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -908.418348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.418348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.418348 (E_RNA) where: Base-Base interactions energy: -535.017 where: short stacking energy: -218.874 Base-Backbone interact. energy: -0.376 local terms energy: -256.025550 where: bonds (distance) C4'-P energy: -42.102 bonds (distance) P-C4' energy: -55.929 flat angles C4'-P-C4' energy: -57.013 flat angles P-C4'-P energy: -35.313 tors. eta vs tors. theta energy: -65.668 Dist. restrs. and SS energy: -117.000 (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: 446 Temperature: 1.200000 Total energy: -888.874814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.874814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.474814 (E_RNA) where: Base-Base interactions energy: -539.279 where: short stacking energy: -198.494 Base-Backbone interact. energy: 0.728 local terms energy: -227.923525 where: bonds (distance) C4'-P energy: -44.873 bonds (distance) P-C4' energy: -47.037 flat angles C4'-P-C4' energy: -52.103 flat angles P-C4'-P energy: -38.414 tors. eta vs tors. theta energy: -45.497 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: 8, replica: 9 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -719.015079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.015079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.615079 (E_RNA) where: Base-Base interactions energy: -408.799 where: short stacking energy: -182.368 Base-Backbone interact. energy: 1.090 local terms energy: -188.905840 where: bonds (distance) C4'-P energy: -28.615 bonds (distance) P-C4' energy: -40.888 flat angles C4'-P-C4' energy: -44.908 flat angles P-C4'-P energy: -36.763 tors. eta vs tors. theta energy: -37.732 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: 9, replica: 1 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -736.600455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.600455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.800455 (E_RNA) where: Base-Base interactions energy: -399.958 where: short stacking energy: -177.892 Base-Backbone interact. energy: 2.016 local terms energy: -219.858384 where: bonds (distance) C4'-P energy: -51.960 bonds (distance) P-C4' energy: -54.521 flat angles C4'-P-C4' energy: -51.506 flat angles P-C4'-P energy: -16.588 tors. eta vs tors. theta energy: -45.284 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: 10, replica: 6 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -668.058367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.058367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.458367 (E_RNA) where: Base-Base interactions energy: -366.558 where: short stacking energy: -166.283 Base-Backbone interact. energy: 0.448 local terms energy: -181.347710 where: bonds (distance) C4'-P energy: -32.439 bonds (distance) P-C4' energy: -52.010 flat angles C4'-P-C4' energy: -40.192 flat angles P-C4'-P energy: -29.349 tors. eta vs tors. theta energy: -27.357 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: 1, replica: 10 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -1078.141607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.141607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.541607 (E_RNA) where: Base-Base interactions energy: -683.179 where: short stacking energy: -255.296 Base-Backbone interact. energy: -0.315 local terms energy: -274.048359 where: bonds (distance) C4'-P energy: -50.764 bonds (distance) P-C4' energy: -53.605 flat angles C4'-P-C4' energy: -64.696 flat angles P-C4'-P energy: -43.737 tors. eta vs tors. theta energy: -61.245 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: 2, replica: 2 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -1020.366717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.366717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.966717 (E_RNA) where: Base-Base interactions energy: -627.421 where: short stacking energy: -261.273 Base-Backbone interact. energy: -1.479 local terms energy: -269.066991 where: bonds (distance) C4'-P energy: -52.970 bonds (distance) P-C4' energy: -53.623 flat angles C4'-P-C4' energy: -56.944 flat angles P-C4'-P energy: -28.414 tors. eta vs tors. theta energy: -77.116 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: 3, replica: 5 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -981.983918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.983918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.383918 (E_RNA) where: Base-Base interactions energy: -603.252 where: short stacking energy: -226.732 Base-Backbone interact. energy: -1.917 local terms energy: -256.214350 where: bonds (distance) C4'-P energy: -55.556 bonds (distance) P-C4' energy: -48.947 flat angles C4'-P-C4' energy: -53.421 flat angles P-C4'-P energy: -38.436 tors. eta vs tors. theta energy: -59.855 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: 4, replica: 4 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -957.876708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.876708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.476708 (E_RNA) where: Base-Base interactions energy: -582.876 where: short stacking energy: -245.537 Base-Backbone interact. energy: -0.567 local terms energy: -252.033915 where: bonds (distance) C4'-P energy: -45.156 bonds (distance) P-C4' energy: -47.912 flat angles C4'-P-C4' energy: -53.923 flat angles P-C4'-P energy: -36.729 tors. eta vs tors. theta energy: -68.314 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: 5, replica: 3 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -931.701582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.701582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.101582 (E_RNA) where: Base-Base interactions energy: -554.877 where: short stacking energy: -234.481 Base-Backbone interact. energy: 3.879 local terms energy: -260.103185 where: bonds (distance) C4'-P energy: -50.914 bonds (distance) P-C4' energy: -46.604 flat angles C4'-P-C4' energy: -60.017 flat angles P-C4'-P energy: -41.161 tors. eta vs tors. theta energy: -61.407 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: 6, replica: 7 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -907.846656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.846656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.046656 (E_RNA) where: Base-Base interactions energy: -538.013 where: short stacking energy: -228.497 Base-Backbone interact. energy: -1.325 local terms energy: -249.708667 where: bonds (distance) C4'-P energy: -51.484 bonds (distance) P-C4' energy: -51.407 flat angles C4'-P-C4' energy: -53.348 flat angles P-C4'-P energy: -35.480 tors. eta vs tors. theta energy: -57.990 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: 8 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -893.402771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.402771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.002771 (E_RNA) where: Base-Base interactions energy: -550.920 where: short stacking energy: -213.483 Base-Backbone interact. energy: -0.349 local terms energy: -219.734444 where: bonds (distance) C4'-P energy: -48.838 bonds (distance) P-C4' energy: -40.469 flat angles C4'-P-C4' energy: -51.839 flat angles P-C4'-P energy: -28.423 tors. eta vs tors. theta energy: -50.166 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: 8, replica: 9 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -756.767010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.767010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.167010 (E_RNA) where: Base-Base interactions energy: -419.567 where: short stacking energy: -191.239 Base-Backbone interact. energy: -0.502 local terms energy: -216.097638 where: bonds (distance) C4'-P energy: -37.898 bonds (distance) P-C4' energy: -57.397 flat angles C4'-P-C4' energy: -45.206 flat angles P-C4'-P energy: -35.598 tors. eta vs tors. theta energy: -40.000 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: 9, replica: 1 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -716.077245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.077245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.477245 (E_RNA) where: Base-Base interactions energy: -397.165 where: short stacking energy: -156.741 Base-Backbone interact. energy: -0.776 local terms energy: -197.536386 where: bonds (distance) C4'-P energy: -44.761 bonds (distance) P-C4' energy: -45.094 flat angles C4'-P-C4' energy: -41.274 flat angles P-C4'-P energy: -28.602 tors. eta vs tors. theta energy: -37.806 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: 10, replica: 6 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -672.376254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.376254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.576254 (E_RNA) where: Base-Base interactions energy: -371.428 where: short stacking energy: -156.221 Base-Backbone interact. energy: -1.533 local terms energy: -180.614853 where: bonds (distance) C4'-P energy: -33.106 bonds (distance) P-C4' energy: -42.230 flat angles C4'-P-C4' energy: -54.898 flat angles P-C4'-P energy: -22.480 tors. eta vs tors. theta energy: -27.901 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: 1, replica: 10 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -1077.077689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.077689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.677689 (E_RNA) where: Base-Base interactions energy: -678.756 where: short stacking energy: -265.299 Base-Backbone interact. energy: 0.364 local terms energy: -276.285640 where: bonds (distance) C4'-P energy: -48.091 bonds (distance) P-C4' energy: -62.872 flat angles C4'-P-C4' energy: -57.493 flat angles P-C4'-P energy: -41.830 tors. eta vs tors. theta energy: -66.000 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: 2, replica: 2 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -1031.245313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.245313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.845313 (E_RNA) where: Base-Base interactions energy: -617.413 where: short stacking energy: -261.823 Base-Backbone interact. energy: -1.091 local terms energy: -290.341190 where: bonds (distance) C4'-P energy: -49.631 bonds (distance) P-C4' energy: -54.731 flat angles C4'-P-C4' energy: -63.216 flat angles P-C4'-P energy: -42.396 tors. eta vs tors. theta energy: -80.367 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: 3, replica: 5 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -979.912450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.912450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.312450 (E_RNA) where: Base-Base interactions energy: -600.495 where: short stacking energy: -238.261 Base-Backbone interact. energy: -1.802 local terms energy: -257.015350 where: bonds (distance) C4'-P energy: -47.795 bonds (distance) P-C4' energy: -54.992 flat angles C4'-P-C4' energy: -55.104 flat angles P-C4'-P energy: -33.749 tors. eta vs tors. theta energy: -65.376 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: 4, replica: 4 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -960.145667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.145667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.545667 (E_RNA) where: Base-Base interactions energy: -589.783 where: short stacking energy: -233.367 Base-Backbone interact. energy: -0.560 local terms energy: -249.202174 where: bonds (distance) C4'-P energy: -47.883 bonds (distance) P-C4' energy: -51.291 flat angles C4'-P-C4' energy: -55.821 flat angles P-C4'-P energy: -39.379 tors. eta vs tors. theta energy: -54.828 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: 5, replica: 3 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -947.711639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.711639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.311639 (E_RNA) where: Base-Base interactions energy: -558.907 where: short stacking energy: -232.533 Base-Backbone interact. energy: -0.876 local terms energy: -265.528639 where: bonds (distance) C4'-P energy: -46.725 bonds (distance) P-C4' energy: -50.417 flat angles C4'-P-C4' energy: -54.764 flat angles P-C4'-P energy: -40.921 tors. eta vs tors. theta energy: -72.701 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: 6, replica: 7 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -870.192882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.192882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.992882 (E_RNA) where: Base-Base interactions energy: -500.998 where: short stacking energy: -231.575 Base-Backbone interact. energy: 2.112 local terms energy: -256.106752 where: bonds (distance) C4'-P energy: -48.425 bonds (distance) P-C4' energy: -46.168 flat angles C4'-P-C4' energy: -61.193 flat angles P-C4'-P energy: -41.389 tors. eta vs tors. theta energy: -58.931 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: 8 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -873.003209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.003209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.603209 (E_RNA) where: Base-Base interactions energy: -514.333 where: short stacking energy: -215.824 Base-Backbone interact. energy: -1.610 local terms energy: -234.660345 where: bonds (distance) C4'-P energy: -44.316 bonds (distance) P-C4' energy: -42.759 flat angles C4'-P-C4' energy: -47.887 flat angles P-C4'-P energy: -38.693 tors. eta vs tors. theta energy: -61.005 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: 8, replica: 9 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -780.203469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.203469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.803469 (E_RNA) where: Base-Base interactions energy: -434.131 where: short stacking energy: -189.082 Base-Backbone interact. energy: -0.559 local terms energy: -223.113315 where: bonds (distance) C4'-P energy: -46.640 bonds (distance) P-C4' energy: -50.355 flat angles C4'-P-C4' energy: -49.907 flat angles P-C4'-P energy: -34.608 tors. eta vs tors. theta energy: -41.603 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: 9, replica: 1 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -705.205665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.205665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.205665 (E_RNA) where: Base-Base interactions energy: -391.296 where: short stacking energy: -169.378 Base-Backbone interact. energy: -1.420 local terms energy: -195.490562 where: bonds (distance) C4'-P energy: -40.037 bonds (distance) P-C4' energy: -46.283 flat angles C4'-P-C4' energy: -39.118 flat angles P-C4'-P energy: -34.850 tors. eta vs tors. theta energy: -35.203 Dist. restrs. and SS energy: -117.000 (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: 448 Temperature: 1.350000 Total energy: -683.055291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.055291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.855291 (E_RNA) where: Base-Base interactions energy: -368.387 where: short stacking energy: -168.403 Base-Backbone interact. energy: -0.348 local terms energy: -199.119879 where: bonds (distance) C4'-P energy: -37.287 bonds (distance) P-C4' energy: -51.130 flat angles C4'-P-C4' energy: -37.514 flat angles P-C4'-P energy: -31.567 tors. eta vs tors. theta energy: -41.622 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: 10 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -1067.230869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.230869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.830869 (E_RNA) where: Base-Base interactions energy: -671.506 where: short stacking energy: -261.460 Base-Backbone interact. energy: -0.625 local terms energy: -272.700458 where: bonds (distance) C4'-P energy: -59.204 bonds (distance) P-C4' energy: -55.588 flat angles C4'-P-C4' energy: -54.708 flat angles P-C4'-P energy: -37.701 tors. eta vs tors. theta energy: -65.499 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: 2, replica: 5 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -995.053740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.053740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.453740 (E_RNA) where: Base-Base interactions energy: -597.819 where: short stacking energy: -237.201 Base-Backbone interact. energy: -0.944 local terms energy: -275.690045 where: bonds (distance) C4'-P energy: -55.694 bonds (distance) P-C4' energy: -52.857 flat angles C4'-P-C4' energy: -55.596 flat angles P-C4'-P energy: -38.549 tors. eta vs tors. theta energy: -72.994 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: 3, replica: 2 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -1008.440526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.440526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.840526 (E_RNA) where: Base-Base interactions energy: -619.962 where: short stacking energy: -279.773 Base-Backbone interact. energy: -1.179 local terms energy: -266.699451 where: bonds (distance) C4'-P energy: -50.295 bonds (distance) P-C4' energy: -52.718 flat angles C4'-P-C4' energy: -55.694 flat angles P-C4'-P energy: -33.162 tors. eta vs tors. theta energy: -74.831 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: 4, replica: 4 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -969.414037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.414037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.014037 (E_RNA) where: Base-Base interactions energy: -598.430 where: short stacking energy: -234.585 Base-Backbone interact. energy: 0.481 local terms energy: -249.065198 where: bonds (distance) C4'-P energy: -39.926 bonds (distance) P-C4' energy: -47.600 flat angles C4'-P-C4' energy: -58.330 flat angles P-C4'-P energy: -40.918 tors. eta vs tors. theta energy: -62.291 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: 5, replica: 3 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -936.685601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.685601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.285601 (E_RNA) where: Base-Base interactions energy: -554.095 where: short stacking energy: -226.771 Base-Backbone interact. energy: 0.634 local terms energy: -260.824284 where: bonds (distance) C4'-P energy: -40.846 bonds (distance) P-C4' energy: -59.115 flat angles C4'-P-C4' energy: -57.254 flat angles P-C4'-P energy: -33.169 tors. eta vs tors. theta energy: -70.441 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: 6, replica: 7 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -889.049451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.049451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.449451 (E_RNA) where: Base-Base interactions energy: -515.388 where: short stacking energy: -205.138 Base-Backbone interact. energy: -1.216 local terms energy: -251.845653 where: bonds (distance) C4'-P energy: -48.777 bonds (distance) P-C4' energy: -59.688 flat angles C4'-P-C4' energy: -48.146 flat angles P-C4'-P energy: -39.298 tors. eta vs tors. theta energy: -55.937 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: 7, replica: 8 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -868.663201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.663201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.663201 (E_RNA) where: Base-Base interactions energy: -497.808 where: short stacking energy: -204.122 Base-Backbone interact. energy: 1.122 local terms energy: -254.977188 where: bonds (distance) C4'-P energy: -49.301 bonds (distance) P-C4' energy: -55.891 flat angles C4'-P-C4' energy: -49.784 flat angles P-C4'-P energy: -41.723 tors. eta vs tors. theta energy: -58.278 Dist. restrs. and SS energy: -117.000 (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: 449 Temperature: 1.250000 Total energy: -708.923790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.923790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.523790 (E_RNA) where: Base-Base interactions energy: -412.225 where: short stacking energy: -147.749 Base-Backbone interact. energy: 3.836 local terms energy: -178.135243 where: bonds (distance) C4'-P energy: -48.875 bonds (distance) P-C4' energy: -43.677 flat angles C4'-P-C4' energy: -36.420 flat angles P-C4'-P energy: -27.923 tors. eta vs tors. theta energy: -21.239 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: 9, replica: 9 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -730.566422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.566422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.766422 (E_RNA) where: Base-Base interactions energy: -400.889 where: short stacking energy: -168.060 Base-Backbone interact. energy: -1.700 local terms energy: -209.177282 where: bonds (distance) C4'-P energy: -55.400 bonds (distance) P-C4' energy: -42.300 flat angles C4'-P-C4' energy: -49.128 flat angles P-C4'-P energy: -33.394 tors. eta vs tors. theta energy: -28.954 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: 10, replica: 6 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -683.938863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.938863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.138863 (E_RNA) where: Base-Base interactions energy: -375.254 where: short stacking energy: -160.936 Base-Backbone interact. energy: -2.344 local terms energy: -187.541089 where: bonds (distance) C4'-P energy: -48.840 bonds (distance) P-C4' energy: -45.163 flat angles C4'-P-C4' energy: -30.704 flat angles P-C4'-P energy: -20.740 tors. eta vs tors. theta energy: -42.094 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: 1, replica: 5 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -1013.721700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.721700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.321701 (E_RNA) where: Base-Base interactions energy: -602.688 where: short stacking energy: -249.250 Base-Backbone interact. energy: -0.590 local terms energy: -288.044225 where: bonds (distance) C4'-P energy: -54.645 bonds (distance) P-C4' energy: -54.910 flat angles C4'-P-C4' energy: -61.157 flat angles P-C4'-P energy: -43.093 tors. eta vs tors. theta energy: -74.239 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: 2, replica: 10 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -1047.115562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.115562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.515562 (E_RNA) where: Base-Base interactions energy: -667.698 where: short stacking energy: -231.854 Base-Backbone interact. energy: -2.012 local terms energy: -256.806230 where: bonds (distance) C4'-P energy: -53.169 bonds (distance) P-C4' energy: -55.803 flat angles C4'-P-C4' energy: -56.672 flat angles P-C4'-P energy: -34.704 tors. eta vs tors. theta energy: -56.458 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: 3, replica: 4 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -985.233161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.233161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.633161 (E_RNA) where: Base-Base interactions energy: -591.060 where: short stacking energy: -242.138 Base-Backbone interact. energy: -0.310 local terms energy: -273.263376 where: bonds (distance) C4'-P energy: -49.770 bonds (distance) P-C4' energy: -54.963 flat angles C4'-P-C4' energy: -62.295 flat angles P-C4'-P energy: -38.266 tors. eta vs tors. theta energy: -67.969 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: 4, replica: 2 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -958.845463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.845463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.245463 (E_RNA) where: Base-Base interactions energy: -580.106 where: short stacking energy: -239.180 Base-Backbone interact. energy: -1.768 local terms energy: -256.371483 where: bonds (distance) C4'-P energy: -47.138 bonds (distance) P-C4' energy: -35.709 flat angles C4'-P-C4' energy: -56.362 flat angles P-C4'-P energy: -43.758 tors. eta vs tors. theta energy: -73.404 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: 5, replica: 3 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -924.194765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.194765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.394765 (E_RNA) where: Base-Base interactions energy: -566.011 where: short stacking energy: -222.259 Base-Backbone interact. energy: -2.018 local terms energy: -237.365769 where: bonds (distance) C4'-P energy: -45.022 bonds (distance) P-C4' energy: -41.932 flat angles C4'-P-C4' energy: -53.865 flat angles P-C4'-P energy: -35.055 tors. eta vs tors. theta energy: -61.491 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: 6, replica: 7 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -878.731884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.731884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.131884 (E_RNA) where: Base-Base interactions energy: -495.158 where: short stacking energy: -217.588 Base-Backbone interact. energy: -0.763 local terms energy: -262.211400 where: bonds (distance) C4'-P energy: -47.593 bonds (distance) P-C4' energy: -58.186 flat angles C4'-P-C4' energy: -53.566 flat angles P-C4'-P energy: -38.281 tors. eta vs tors. theta energy: -64.585 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: 7, replica: 8 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -843.775363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.775363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.375363 (E_RNA) where: Base-Base interactions energy: -506.060 where: short stacking energy: -202.795 Base-Backbone interact. energy: -1.961 local terms energy: -213.354375 where: bonds (distance) C4'-P energy: -35.211 bonds (distance) P-C4' energy: -46.823 flat angles C4'-P-C4' energy: -51.939 flat angles P-C4'-P energy: -31.693 tors. eta vs tors. theta energy: -47.688 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: 8, replica: 1 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -722.964004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.964004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.364004 (E_RNA) where: Base-Base interactions energy: -407.571 where: short stacking energy: -171.173 Base-Backbone interact. energy: 2.187 local terms energy: -196.979964 where: bonds (distance) C4'-P energy: -46.172 bonds (distance) P-C4' energy: -35.684 flat angles C4'-P-C4' energy: -51.038 flat angles P-C4'-P energy: -29.160 tors. eta vs tors. theta energy: -34.926 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: 9, replica: 9 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -744.489719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.489719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.089719 (E_RNA) where: Base-Base interactions energy: -425.494 where: short stacking energy: -172.026 Base-Backbone interact. energy: 2.059 local terms energy: -207.654482 where: bonds (distance) C4'-P energy: -45.663 bonds (distance) P-C4' energy: -48.937 flat angles C4'-P-C4' energy: -52.368 flat angles P-C4'-P energy: -25.704 tors. eta vs tors. theta energy: -34.982 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: 10, replica: 6 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -674.820905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.820905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.420905 (E_RNA) where: Base-Base interactions energy: -344.825 where: short stacking energy: -145.114 Base-Backbone interact. energy: -2.169 local terms energy: -205.427110 where: bonds (distance) C4'-P energy: -45.077 bonds (distance) P-C4' energy: -46.601 flat angles C4'-P-C4' energy: -46.450 flat angles P-C4'-P energy: -33.112 tors. eta vs tors. theta energy: -34.186 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: 5 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -1009.622479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.622479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.222479 (E_RNA) where: Base-Base interactions energy: -609.957 where: short stacking energy: -238.005 Base-Backbone interact. energy: -2.195 local terms energy: -275.069781 where: bonds (distance) C4'-P energy: -55.160 bonds (distance) P-C4' energy: -58.798 flat angles C4'-P-C4' energy: -55.865 flat angles P-C4'-P energy: -35.094 tors. eta vs tors. theta energy: -70.152 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: 2, replica: 10 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -1034.420925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.420925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.620925 (E_RNA) where: Base-Base interactions energy: -648.868 where: short stacking energy: -230.974 Base-Backbone interact. energy: -0.396 local terms energy: -266.356202 where: bonds (distance) C4'-P energy: -45.355 bonds (distance) P-C4' energy: -55.812 flat angles C4'-P-C4' energy: -61.613 flat angles P-C4'-P energy: -44.326 tors. eta vs tors. theta energy: -59.249 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: 3, replica: 4 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -992.245990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.245990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.845990 (E_RNA) where: Base-Base interactions energy: -613.185 where: short stacking energy: -238.717 Base-Backbone interact. energy: -0.714 local terms energy: -255.947863 where: bonds (distance) C4'-P energy: -52.842 bonds (distance) P-C4' energy: -57.051 flat angles C4'-P-C4' energy: -51.623 flat angles P-C4'-P energy: -34.658 tors. eta vs tors. theta energy: -59.773 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: 4, replica: 3 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -977.638536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.638536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.038536 (E_RNA) where: Base-Base interactions energy: -608.591 where: short stacking energy: -227.679 Base-Backbone interact. energy: -1.525 local terms energy: -246.922155 where: bonds (distance) C4'-P energy: -54.236 bonds (distance) P-C4' energy: -43.175 flat angles C4'-P-C4' energy: -53.111 flat angles P-C4'-P energy: -35.274 tors. eta vs tors. theta energy: -61.126 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: 5, replica: 2 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -964.204830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.204830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.404830 (E_RNA) where: Base-Base interactions energy: -572.833 where: short stacking energy: -237.898 Base-Backbone interact. energy: -1.575 local terms energy: -270.996767 where: bonds (distance) C4'-P energy: -49.509 bonds (distance) P-C4' energy: -43.759 flat angles C4'-P-C4' energy: -60.302 flat angles P-C4'-P energy: -43.052 tors. eta vs tors. theta energy: -74.375 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: 6, replica: 7 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -893.407445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.407445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.807445 (E_RNA) where: Base-Base interactions energy: -527.210 where: short stacking energy: -216.999 Base-Backbone interact. energy: 2.268 local terms energy: -247.865461 where: bonds (distance) C4'-P energy: -48.982 bonds (distance) P-C4' energy: -51.966 flat angles C4'-P-C4' energy: -49.723 flat angles P-C4'-P energy: -39.477 tors. eta vs tors. theta energy: -57.717 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: 7, replica: 8 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -845.011527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.011527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.211527 (E_RNA) where: Base-Base interactions energy: -486.126 where: short stacking energy: -192.837 Base-Backbone interact. energy: 0.082 local terms energy: -240.167672 where: bonds (distance) C4'-P energy: -43.144 bonds (distance) P-C4' energy: -56.932 flat angles C4'-P-C4' energy: -48.212 flat angles P-C4'-P energy: -39.127 tors. eta vs tors. theta energy: -52.754 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: 9 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -718.698276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.698276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.698276 (E_RNA) where: Base-Base interactions energy: -408.349 where: short stacking energy: -174.780 Base-Backbone interact. energy: -1.182 local terms energy: -192.167041 where: bonds (distance) C4'-P energy: -43.080 bonds (distance) P-C4' energy: -42.973 flat angles C4'-P-C4' energy: -46.531 flat angles P-C4'-P energy: -21.029 tors. eta vs tors. theta energy: -38.553 Dist. restrs. and SS energy: -117.000 (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: 451 Temperature: 1.300000 Total energy: -694.474062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.474062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.874062 (E_RNA) where: Base-Base interactions energy: -382.376 where: short stacking energy: -161.795 Base-Backbone interact. energy: -1.715 local terms energy: -189.782926 where: bonds (distance) C4'-P energy: -43.472 bonds (distance) P-C4' energy: -46.594 flat angles C4'-P-C4' energy: -44.677 flat angles P-C4'-P energy: -24.442 tors. eta vs tors. theta energy: -30.598 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: 10, replica: 6 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -660.176461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.176461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.976461 (E_RNA) where: Base-Base interactions energy: -335.236 where: short stacking energy: -146.942 Base-Backbone interact. energy: 1.024 local terms energy: -210.765230 where: bonds (distance) C4'-P energy: -38.333 bonds (distance) P-C4' energy: -47.727 flat angles C4'-P-C4' energy: -54.931 flat angles P-C4'-P energy: -35.931 tors. eta vs tors. theta energy: -33.843 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: 10 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -1080.001632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.001632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.601632 (E_RNA) where: Base-Base interactions energy: -705.059 where: short stacking energy: -260.758 Base-Backbone interact. energy: -0.503 local terms energy: -252.039047 where: bonds (distance) C4'-P energy: -57.427 bonds (distance) P-C4' energy: -53.610 flat angles C4'-P-C4' energy: -51.569 flat angles P-C4'-P energy: -31.489 tors. eta vs tors. theta energy: -57.943 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: 2, replica: 5 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -1003.655225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.655225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.055225 (E_RNA) where: Base-Base interactions energy: -595.465 where: short stacking energy: -245.396 Base-Backbone interact. energy: -0.665 local terms energy: -286.925840 where: bonds (distance) C4'-P energy: -53.603 bonds (distance) P-C4' energy: -49.024 flat angles C4'-P-C4' energy: -61.307 flat angles P-C4'-P energy: -46.220 tors. eta vs tors. theta energy: -76.772 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: 3, replica: 4 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -991.145231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.145231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.545231 (E_RNA) where: Base-Base interactions energy: -611.953 where: short stacking energy: -238.716 Base-Backbone interact. energy: -0.845 local terms energy: -257.747883 where: bonds (distance) C4'-P energy: -52.986 bonds (distance) P-C4' energy: -57.970 flat angles C4'-P-C4' energy: -54.771 flat angles P-C4'-P energy: -38.055 tors. eta vs tors. theta energy: -53.965 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: 4, replica: 3 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -964.183114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.183114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.583114 (E_RNA) where: Base-Base interactions energy: -592.964 where: short stacking energy: -234.157 Base-Backbone interact. energy: 6.749 local terms energy: -257.368086 where: bonds (distance) C4'-P energy: -55.251 bonds (distance) P-C4' energy: -49.498 flat angles C4'-P-C4' energy: -52.766 flat angles P-C4'-P energy: -35.805 tors. eta vs tors. theta energy: -64.048 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: 5, replica: 7 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -862.847947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.847947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.847947 (E_RNA) where: Base-Base interactions energy: -510.675 where: short stacking energy: -229.900 Base-Backbone interact. energy: -0.677 local terms energy: -234.496451 where: bonds (distance) C4'-P energy: -40.725 bonds (distance) P-C4' energy: -54.446 flat angles C4'-P-C4' energy: -53.640 flat angles P-C4'-P energy: -33.699 tors. eta vs tors. theta energy: -51.986 Dist. restrs. and SS energy: -117.000 (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: 452 Temperature: 1.150000 Total energy: -930.578739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.578739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.378739 (E_RNA) where: Base-Base interactions energy: -562.116 where: short stacking energy: -258.172 Base-Backbone interact. energy: -1.256 local terms energy: -252.006750 where: bonds (distance) C4'-P energy: -46.120 bonds (distance) P-C4' energy: -44.840 flat angles C4'-P-C4' energy: -47.914 flat angles P-C4'-P energy: -35.735 tors. eta vs tors. theta energy: -77.397 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: 8 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -845.266312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.266312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.466312 (E_RNA) where: Base-Base interactions energy: -473.666 where: short stacking energy: -206.052 Base-Backbone interact. energy: -0.209 local terms energy: -252.590700 where: bonds (distance) C4'-P energy: -49.803 bonds (distance) P-C4' energy: -45.925 flat angles C4'-P-C4' energy: -56.831 flat angles P-C4'-P energy: -37.726 tors. eta vs tors. theta energy: -62.306 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: 9 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -699.880489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.880489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.480489 (E_RNA) where: Base-Base interactions energy: -374.229 where: short stacking energy: -150.679 Base-Backbone interact. energy: 0.723 local terms energy: -203.975070 where: bonds (distance) C4'-P energy: -47.076 bonds (distance) P-C4' energy: -57.515 flat angles C4'-P-C4' energy: -43.812 flat angles P-C4'-P energy: -27.078 tors. eta vs tors. theta energy: -28.494 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: 9, replica: 1 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -714.411204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.411204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.011204 (E_RNA) where: Base-Base interactions energy: -402.128 where: short stacking energy: -175.140 Base-Backbone interact. energy: 0.009 local terms energy: -189.891863 where: bonds (distance) C4'-P energy: -33.551 bonds (distance) P-C4' energy: -52.504 flat angles C4'-P-C4' energy: -43.668 flat angles P-C4'-P energy: -22.719 tors. eta vs tors. theta energy: -37.450 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: 10, replica: 6 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -652.328200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.328200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.328200 (E_RNA) where: Base-Base interactions energy: -341.208 where: short stacking energy: -139.330 Base-Backbone interact. energy: 2.488 local terms energy: -196.608844 where: bonds (distance) C4'-P energy: -54.645 bonds (distance) P-C4' energy: -50.124 flat angles C4'-P-C4' energy: -34.889 flat angles P-C4'-P energy: -30.172 tors. eta vs tors. theta energy: -26.778 Dist. restrs. and SS energy: -117.000 (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: 453 Temperature: 0.900000 Total energy: -1088.360279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.360279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.960279 (E_RNA) where: Base-Base interactions energy: -707.030 where: short stacking energy: -257.130 Base-Backbone interact. energy: 0.131 local terms energy: -259.061111 where: bonds (distance) C4'-P energy: -55.991 bonds (distance) P-C4' energy: -54.786 flat angles C4'-P-C4' energy: -51.438 flat angles P-C4'-P energy: -34.399 tors. eta vs tors. theta energy: -62.447 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: 2, replica: 5 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -1011.893423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.893423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.493423 (E_RNA) where: Base-Base interactions energy: -603.275 where: short stacking energy: -233.225 Base-Backbone interact. energy: -1.385 local terms energy: -284.833058 where: bonds (distance) C4'-P energy: -59.315 bonds (distance) P-C4' energy: -53.388 flat angles C4'-P-C4' energy: -53.247 flat angles P-C4'-P energy: -44.549 tors. eta vs tors. theta energy: -74.333 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: 3, replica: 4 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -966.395989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.395989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.995989 (E_RNA) where: Base-Base interactions energy: -603.622 where: short stacking energy: -236.416 Base-Backbone interact. energy: 1.217 local terms energy: -241.590256 where: bonds (distance) C4'-P energy: -50.865 bonds (distance) P-C4' energy: -44.345 flat angles C4'-P-C4' energy: -48.952 flat angles P-C4'-P energy: -38.017 tors. eta vs tors. theta energy: -59.411 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: 4, replica: 3 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -952.435923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.435923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.835923 (E_RNA) where: Base-Base interactions energy: -570.764 where: short stacking energy: -226.064 Base-Backbone interact. energy: -3.781 local terms energy: -257.290939 where: bonds (distance) C4'-P energy: -44.091 bonds (distance) P-C4' energy: -49.643 flat angles C4'-P-C4' energy: -59.675 flat angles P-C4'-P energy: -41.402 tors. eta vs tors. theta energy: -62.480 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: 5, replica: 7 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -882.553887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.553887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.153887 (E_RNA) where: Base-Base interactions energy: -525.350 where: short stacking energy: -218.011 Base-Backbone interact. energy: -0.938 local terms energy: -233.865364 where: bonds (distance) C4'-P energy: -48.746 bonds (distance) P-C4' energy: -50.011 flat angles C4'-P-C4' energy: -45.219 flat angles P-C4'-P energy: -31.819 tors. eta vs tors. theta energy: -58.071 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: 6, replica: 2 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -936.503220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.503220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.103220 (E_RNA) where: Base-Base interactions energy: -581.292 where: short stacking energy: -239.257 Base-Backbone interact. energy: -0.964 local terms energy: -231.847299 where: bonds (distance) C4'-P energy: -43.338 bonds (distance) P-C4' energy: -43.830 flat angles C4'-P-C4' energy: -45.692 flat angles P-C4'-P energy: -29.809 tors. eta vs tors. theta energy: -69.178 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: 7, replica: 8 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -854.825056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.825056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.425056 (E_RNA) where: Base-Base interactions energy: -488.112 where: short stacking energy: -227.636 Base-Backbone interact. energy: -2.398 local terms energy: -241.915280 where: bonds (distance) C4'-P energy: -43.643 bonds (distance) P-C4' energy: -45.740 flat angles C4'-P-C4' energy: -54.527 flat angles P-C4'-P energy: -38.810 tors. eta vs tors. theta energy: -59.196 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: 8, replica: 1 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -729.258892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.258892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.858892 (E_RNA) where: Base-Base interactions energy: -407.554 where: short stacking energy: -162.938 Base-Backbone interact. energy: -1.955 local terms energy: -197.350160 where: bonds (distance) C4'-P energy: -38.035 bonds (distance) P-C4' energy: -48.759 flat angles C4'-P-C4' energy: -35.672 flat angles P-C4'-P energy: -36.700 tors. eta vs tors. theta energy: -38.184 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: 9, replica: 9 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -736.757226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.757226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.157226 (E_RNA) where: Base-Base interactions energy: -397.404 where: short stacking energy: -155.577 Base-Backbone interact. energy: -0.796 local terms energy: -217.957740 where: bonds (distance) C4'-P energy: -56.219 bonds (distance) P-C4' energy: -49.693 flat angles C4'-P-C4' energy: -47.179 flat angles P-C4'-P energy: -28.174 tors. eta vs tors. theta energy: -36.693 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: 10, replica: 6 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -669.971902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.971902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.171902 (E_RNA) where: Base-Base interactions energy: -354.504 where: short stacking energy: -148.056 Base-Backbone interact. energy: -1.230 local terms energy: -195.438238 where: bonds (distance) C4'-P energy: -46.891 bonds (distance) P-C4' energy: -58.364 flat angles C4'-P-C4' energy: -28.325 flat angles P-C4'-P energy: -30.412 tors. eta vs tors. theta energy: -31.446 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: 1, replica: 10 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -1075.910417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.910417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.310417 (E_RNA) where: Base-Base interactions energy: -676.086 where: short stacking energy: -271.076 Base-Backbone interact. energy: 1.423 local terms energy: -280.647127 where: bonds (distance) C4'-P energy: -48.149 bonds (distance) P-C4' energy: -52.362 flat angles C4'-P-C4' energy: -63.448 flat angles P-C4'-P energy: -44.270 tors. eta vs tors. theta energy: -72.418 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: 2, replica: 5 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -1007.873452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.873452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.473452 (E_RNA) where: Base-Base interactions energy: -605.318 where: short stacking energy: -260.000 Base-Backbone interact. energy: -0.692 local terms energy: -279.463690 where: bonds (distance) C4'-P energy: -47.091 bonds (distance) P-C4' energy: -53.421 flat angles C4'-P-C4' energy: -58.783 flat angles P-C4'-P energy: -40.956 tors. eta vs tors. theta energy: -79.213 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: 3, replica: 3 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -999.721762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.721762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.921762 (E_RNA) where: Base-Base interactions energy: -612.895 where: short stacking energy: -258.412 Base-Backbone interact. energy: -0.400 local terms energy: -267.626444 where: bonds (distance) C4'-P energy: -47.773 bonds (distance) P-C4' energy: -53.072 flat angles C4'-P-C4' energy: -55.808 flat angles P-C4'-P energy: -32.167 tors. eta vs tors. theta energy: -78.806 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: 4, replica: 4 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -961.848570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.848570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.448570 (E_RNA) where: Base-Base interactions energy: -590.993 where: short stacking energy: -236.470 Base-Backbone interact. energy: 1.623 local terms energy: -250.078292 where: bonds (distance) C4'-P energy: -43.451 bonds (distance) P-C4' energy: -58.563 flat angles C4'-P-C4' energy: -50.760 flat angles P-C4'-P energy: -38.086 tors. eta vs tors. theta energy: -59.219 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: 5, replica: 2 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -943.171650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.171650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.371650 (E_RNA) where: Base-Base interactions energy: -566.603 where: short stacking energy: -253.556 Base-Backbone interact. energy: -0.523 local terms energy: -257.245994 where: bonds (distance) C4'-P energy: -52.079 bonds (distance) P-C4' energy: -39.613 flat angles C4'-P-C4' energy: -54.572 flat angles P-C4'-P energy: -33.039 tors. eta vs tors. theta energy: -77.943 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: 6, replica: 7 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -862.287845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.287845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.487845 (E_RNA) where: Base-Base interactions energy: -496.716 where: short stacking energy: -216.197 Base-Backbone interact. energy: -0.821 local terms energy: -245.951001 where: bonds (distance) C4'-P energy: -44.697 bonds (distance) P-C4' energy: -52.796 flat angles C4'-P-C4' energy: -61.521 flat angles P-C4'-P energy: -34.082 tors. eta vs tors. theta energy: -52.856 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: 8 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -870.747656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.747656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.947656 (E_RNA) where: Base-Base interactions energy: -521.376 where: short stacking energy: -201.347 Base-Backbone interact. energy: -1.161 local terms energy: -229.410261 where: bonds (distance) C4'-P energy: -38.425 bonds (distance) P-C4' energy: -43.787 flat angles C4'-P-C4' energy: -56.479 flat angles P-C4'-P energy: -38.751 tors. eta vs tors. theta energy: -51.968 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: 1 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -710.650171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.650171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.850171 (E_RNA) where: Base-Base interactions energy: -382.130 where: short stacking energy: -151.022 Base-Backbone interact. energy: -3.064 local terms energy: -206.655327 where: bonds (distance) C4'-P energy: -47.115 bonds (distance) P-C4' energy: -47.780 flat angles C4'-P-C4' energy: -47.925 flat angles P-C4'-P energy: -33.039 tors. eta vs tors. theta energy: -30.796 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: 9, replica: 6 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -709.738444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.738444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.938444 (E_RNA) where: Base-Base interactions energy: -391.945 where: short stacking energy: -159.452 Base-Backbone interact. energy: -2.078 local terms energy: -196.915103 where: bonds (distance) C4'-P energy: -38.290 bonds (distance) P-C4' energy: -41.595 flat angles C4'-P-C4' energy: -52.472 flat angles P-C4'-P energy: -27.162 tors. eta vs tors. theta energy: -37.396 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: 10, replica: 9 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -685.256527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.256527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.856527 (E_RNA) where: Base-Base interactions energy: -374.978 where: short stacking energy: -144.372 Base-Backbone interact. energy: -0.810 local terms energy: -187.069026 where: bonds (distance) C4'-P energy: -45.020 bonds (distance) P-C4' energy: -46.855 flat angles C4'-P-C4' energy: -36.975 flat angles P-C4'-P energy: -21.290 tors. eta vs tors. theta energy: -36.930 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: 10 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -1080.105545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.105545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.705545 (E_RNA) where: Base-Base interactions energy: -667.825 where: short stacking energy: -250.331 Base-Backbone interact. energy: -0.565 local terms energy: -289.315398 where: bonds (distance) C4'-P energy: -54.478 bonds (distance) P-C4' energy: -62.522 flat angles C4'-P-C4' energy: -65.702 flat angles P-C4'-P energy: -35.446 tors. eta vs tors. theta energy: -71.168 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: 2, replica: 3 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -1030.926671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.926671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.126671 (E_RNA) where: Base-Base interactions energy: -610.741 where: short stacking energy: -268.790 Base-Backbone interact. energy: -1.155 local terms energy: -300.230548 where: bonds (distance) C4'-P energy: -59.330 bonds (distance) P-C4' energy: -57.278 flat angles C4'-P-C4' energy: -58.651 flat angles P-C4'-P energy: -42.902 tors. eta vs tors. theta energy: -82.070 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: 3, replica: 5 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -995.622773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.622773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.222773 (E_RNA) where: Base-Base interactions energy: -595.767 where: short stacking energy: -236.118 Base-Backbone interact. energy: -0.518 local terms energy: -276.937109 where: bonds (distance) C4'-P energy: -56.491 bonds (distance) P-C4' energy: -51.170 flat angles C4'-P-C4' energy: -53.989 flat angles P-C4'-P energy: -46.339 tors. eta vs tors. theta energy: -68.947 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: 4, replica: 2 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -996.425079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.425079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.825079 (E_RNA) where: Base-Base interactions energy: -605.484 where: short stacking energy: -251.783 Base-Backbone interact. energy: -1.550 local terms energy: -268.791563 where: bonds (distance) C4'-P energy: -48.419 bonds (distance) P-C4' energy: -57.465 flat angles C4'-P-C4' energy: -56.084 flat angles P-C4'-P energy: -33.772 tors. eta vs tors. theta energy: -73.052 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: 5, replica: 4 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -943.942339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.942339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.342339 (E_RNA) where: Base-Base interactions energy: -596.245 where: short stacking energy: -233.051 Base-Backbone interact. energy: 1.149 local terms energy: -228.246486 where: bonds (distance) C4'-P energy: -49.445 bonds (distance) P-C4' energy: -35.165 flat angles C4'-P-C4' energy: -50.828 flat angles P-C4'-P energy: -34.672 tors. eta vs tors. theta energy: -58.137 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: 6, replica: 8 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -913.347983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.347983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.747983 (E_RNA) where: Base-Base interactions energy: -542.327 where: short stacking energy: -224.781 Base-Backbone interact. energy: -0.576 local terms energy: -249.845441 where: bonds (distance) C4'-P energy: -47.620 bonds (distance) P-C4' energy: -47.594 flat angles C4'-P-C4' energy: -57.440 flat angles P-C4'-P energy: -32.339 tors. eta vs tors. theta energy: -64.853 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: 7, replica: 7 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -827.616684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.616684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.016684 (E_RNA) where: Base-Base interactions energy: -476.638 where: short stacking energy: -207.656 Base-Backbone interact. energy: -1.716 local terms energy: -228.662799 where: bonds (distance) C4'-P energy: -41.616 bonds (distance) P-C4' energy: -48.530 flat angles C4'-P-C4' energy: -52.851 flat angles P-C4'-P energy: -33.032 tors. eta vs tors. theta energy: -52.634 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: 1 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -714.946211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.946211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.346211 (E_RNA) where: Base-Base interactions energy: -377.511 where: short stacking energy: -154.000 Base-Backbone interact. energy: 1.490 local terms energy: -227.324761 where: bonds (distance) C4'-P energy: -46.233 bonds (distance) P-C4' energy: -55.623 flat angles C4'-P-C4' energy: -54.275 flat angles P-C4'-P energy: -34.507 tors. eta vs tors. theta energy: -36.687 Dist. restrs. and SS energy: -111.600 (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: 455 Temperature: 1.300000 Total energy: -719.576649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.576649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.376649 (E_RNA) where: Base-Base interactions energy: -420.909 where: short stacking energy: -161.954 Base-Backbone interact. energy: -0.450 local terms energy: -183.017939 where: bonds (distance) C4'-P energy: -34.889 bonds (distance) P-C4' energy: -46.198 flat angles C4'-P-C4' energy: -51.260 flat angles P-C4'-P energy: -23.761 tors. eta vs tors. theta energy: -26.911 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: 10, replica: 9 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -687.317994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.317994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.917994 (E_RNA) where: Base-Base interactions energy: -378.159 where: short stacking energy: -155.795 Base-Backbone interact. energy: 1.326 local terms energy: -188.085032 where: bonds (distance) C4'-P energy: -43.411 bonds (distance) P-C4' energy: -40.588 flat angles C4'-P-C4' energy: -49.212 flat angles P-C4'-P energy: -28.232 tors. eta vs tors. theta energy: -26.642 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: 10 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -1062.933892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.933892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.333892 (E_RNA) where: Base-Base interactions energy: -673.099 where: short stacking energy: -256.411 Base-Backbone interact. energy: -0.313 local terms energy: -268.921794 where: bonds (distance) C4'-P energy: -50.324 bonds (distance) P-C4' energy: -57.017 flat angles C4'-P-C4' energy: -55.870 flat angles P-C4'-P energy: -41.074 tors. eta vs tors. theta energy: -64.637 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: 2, replica: 3 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -1018.663828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.663828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.263828 (E_RNA) where: Base-Base interactions energy: -608.144 where: short stacking energy: -259.844 Base-Backbone interact. energy: -1.762 local terms energy: -286.357828 where: bonds (distance) C4'-P energy: -52.336 bonds (distance) P-C4' energy: -53.432 flat angles C4'-P-C4' energy: -63.569 flat angles P-C4'-P energy: -45.944 tors. eta vs tors. theta energy: -71.076 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: 3, replica: 5 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -1006.970140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.970140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.570140 (E_RNA) where: Base-Base interactions energy: -622.935 where: short stacking energy: -248.181 Base-Backbone interact. energy: -1.290 local terms energy: -260.345056 where: bonds (distance) C4'-P energy: -50.318 bonds (distance) P-C4' energy: -43.449 flat angles C4'-P-C4' energy: -52.604 flat angles P-C4'-P energy: -40.477 tors. eta vs tors. theta energy: -73.496 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: 4, replica: 2 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -980.479733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.479733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.879733 (E_RNA) where: Base-Base interactions energy: -593.073 where: short stacking energy: -245.671 Base-Backbone interact. energy: -0.616 local terms energy: -266.190531 where: bonds (distance) C4'-P energy: -47.655 bonds (distance) P-C4' energy: -52.162 flat angles C4'-P-C4' energy: -57.275 flat angles P-C4'-P energy: -32.547 tors. eta vs tors. theta energy: -76.552 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: 5, replica: 8 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -921.301850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.301850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.901850 (E_RNA) where: Base-Base interactions energy: -563.494 where: short stacking energy: -208.955 Base-Backbone interact. energy: -4.079 local terms energy: -231.328128 where: bonds (distance) C4'-P energy: -45.136 bonds (distance) P-C4' energy: -48.808 flat angles C4'-P-C4' energy: -57.366 flat angles P-C4'-P energy: -28.173 tors. eta vs tors. theta energy: -51.845 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: 6, replica: 4 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -922.325415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.325415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.525415 (E_RNA) where: Base-Base interactions energy: -549.397 where: short stacking energy: -232.646 Base-Backbone interact. energy: 0.296 local terms energy: -254.425057 where: bonds (distance) C4'-P energy: -47.086 bonds (distance) P-C4' energy: -47.263 flat angles C4'-P-C4' energy: -52.681 flat angles P-C4'-P energy: -37.243 tors. eta vs tors. theta energy: -70.151 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: 456 Temperature: 1.200000 Total energy: -793.791803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.791803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.191803 (E_RNA) where: Base-Base interactions energy: -451.949 where: short stacking energy: -185.085 Base-Backbone interact. energy: 1.967 local terms energy: -223.209011 where: bonds (distance) C4'-P energy: -42.777 bonds (distance) P-C4' energy: -51.755 flat angles C4'-P-C4' energy: -46.694 flat angles P-C4'-P energy: -34.305 tors. eta vs tors. theta energy: -47.679 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: 1 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -748.292081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.292081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.492081 (E_RNA) where: Base-Base interactions energy: -423.980 where: short stacking energy: -174.032 Base-Backbone interact. energy: -0.839 local terms energy: -204.672983 where: bonds (distance) C4'-P energy: -48.775 bonds (distance) P-C4' energy: -46.125 flat angles C4'-P-C4' energy: -44.173 flat angles P-C4'-P energy: -26.994 tors. eta vs tors. theta energy: -38.605 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: 9, replica: 9 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -698.424525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.424525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.024525 (E_RNA) where: Base-Base interactions energy: -379.911 where: short stacking energy: -160.775 Base-Backbone interact. energy: -1.050 local terms energy: -195.064427 where: bonds (distance) C4'-P energy: -44.963 bonds (distance) P-C4' energy: -51.293 flat angles C4'-P-C4' energy: -41.873 flat angles P-C4'-P energy: -25.549 tors. eta vs tors. theta energy: -31.387 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: 10, replica: 6 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -691.279640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.279640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.079640 (E_RNA) where: Base-Base interactions energy: -379.257 where: short stacking energy: -153.582 Base-Backbone interact. energy: 0.718 local terms energy: -197.540943 where: bonds (distance) C4'-P energy: -40.660 bonds (distance) P-C4' energy: -48.670 flat angles C4'-P-C4' energy: -45.882 flat angles P-C4'-P energy: -32.251 tors. eta vs tors. theta energy: -30.078 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: 10 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -1074.209161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.209161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.809161 (E_RNA) where: Base-Base interactions energy: -675.393 where: short stacking energy: -267.198 Base-Backbone interact. energy: -0.385 local terms energy: -276.031406 where: bonds (distance) C4'-P energy: -58.154 bonds (distance) P-C4' energy: -57.306 flat angles C4'-P-C4' energy: -56.916 flat angles P-C4'-P energy: -35.060 tors. eta vs tors. theta energy: -68.595 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: 2, replica: 5 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -1028.371107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.371107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.771107 (E_RNA) where: Base-Base interactions energy: -614.909 where: short stacking energy: -268.603 Base-Backbone interact. energy: 0.446 local terms energy: -293.307615 where: bonds (distance) C4'-P energy: -55.475 bonds (distance) P-C4' energy: -56.626 flat angles C4'-P-C4' energy: -60.661 flat angles P-C4'-P energy: -41.421 tors. eta vs tors. theta energy: -79.124 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: 3, replica: 3 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -994.668568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.668568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.268568 (E_RNA) where: Base-Base interactions energy: -614.829 where: short stacking energy: -259.200 Base-Backbone interact. energy: -2.325 local terms energy: -255.114452 where: bonds (distance) C4'-P energy: -50.439 bonds (distance) P-C4' energy: -35.837 flat angles C4'-P-C4' energy: -58.139 flat angles P-C4'-P energy: -35.269 tors. eta vs tors. theta energy: -75.432 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: 4, replica: 2 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -982.599079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.599079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.799079 (E_RNA) where: Base-Base interactions energy: -598.653 where: short stacking energy: -260.284 Base-Backbone interact. energy: -0.888 local terms energy: -264.257518 where: bonds (distance) C4'-P energy: -49.744 bonds (distance) P-C4' energy: -51.944 flat angles C4'-P-C4' energy: -55.378 flat angles P-C4'-P energy: -31.123 tors. eta vs tors. theta energy: -76.068 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: 5, replica: 8 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -912.420647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.420647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.820647 (E_RNA) where: Base-Base interactions energy: -556.337 where: short stacking energy: -216.059 Base-Backbone interact. energy: -1.179 local terms energy: -234.305211 where: bonds (distance) C4'-P energy: -39.798 bonds (distance) P-C4' energy: -50.570 flat angles C4'-P-C4' energy: -55.249 flat angles P-C4'-P energy: -32.410 tors. eta vs tors. theta energy: -56.278 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: 6, replica: 4 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -881.678683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.678683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.278683 (E_RNA) where: Base-Base interactions energy: -518.443 where: short stacking energy: -209.331 Base-Backbone interact. energy: -2.465 local terms energy: -238.371117 where: bonds (distance) C4'-P energy: -47.346 bonds (distance) P-C4' energy: -44.413 flat angles C4'-P-C4' energy: -54.176 flat angles P-C4'-P energy: -35.809 tors. eta vs tors. theta energy: -56.627 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: 7, replica: 7 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -771.112929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.112929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.512929 (E_RNA) where: Base-Base interactions energy: -434.443 where: short stacking energy: -173.101 Base-Backbone interact. energy: 2.760 local terms energy: -218.829658 where: bonds (distance) C4'-P energy: -46.403 bonds (distance) P-C4' energy: -54.635 flat angles C4'-P-C4' energy: -52.203 flat angles P-C4'-P energy: -24.930 tors. eta vs tors. theta energy: -40.659 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: 9 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -745.022838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.022838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.222838 (E_RNA) where: Base-Base interactions energy: -417.523 where: short stacking energy: -188.795 Base-Backbone interact. energy: -0.928 local terms energy: -207.772551 where: bonds (distance) C4'-P energy: -44.575 bonds (distance) P-C4' energy: -49.402 flat angles C4'-P-C4' energy: -45.865 flat angles P-C4'-P energy: -25.284 tors. eta vs tors. theta energy: -42.646 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: 9, replica: 1 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -749.948334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.948334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.948334 (E_RNA) where: Base-Base interactions energy: -435.564 where: short stacking energy: -166.308 Base-Backbone interact. energy: 2.584 local terms energy: -199.967884 where: bonds (distance) C4'-P energy: -51.420 bonds (distance) P-C4' energy: -38.841 flat angles C4'-P-C4' energy: -46.807 flat angles P-C4'-P energy: -28.503 tors. eta vs tors. theta energy: -34.397 Dist. restrs. and SS energy: -117.000 (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: 457 Temperature: 1.350000 Total energy: -638.648423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.648423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.448423 (E_RNA) where: Base-Base interactions energy: -350.855 where: short stacking energy: -138.938 Base-Backbone interact. energy: -0.496 local terms energy: -172.098217 where: bonds (distance) C4'-P energy: -43.444 bonds (distance) P-C4' energy: -41.954 flat angles C4'-P-C4' energy: -35.675 flat angles P-C4'-P energy: -27.072 tors. eta vs tors. theta energy: -23.953 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: 10 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -1078.036114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.036114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.436114 (E_RNA) where: Base-Base interactions energy: -667.961 where: short stacking energy: -258.658 Base-Backbone interact. energy: -1.804 local terms energy: -287.670512 where: bonds (distance) C4'-P energy: -63.211 bonds (distance) P-C4' energy: -56.923 flat angles C4'-P-C4' energy: -58.792 flat angles P-C4'-P energy: -44.884 tors. eta vs tors. theta energy: -63.861 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: 2, replica: 5 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -1009.601181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.601181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.201181 (E_RNA) where: Base-Base interactions energy: -598.016 where: short stacking energy: -252.016 Base-Backbone interact. energy: -2.589 local terms energy: -286.596289 where: bonds (distance) C4'-P energy: -59.419 bonds (distance) P-C4' energy: -49.277 flat angles C4'-P-C4' energy: -57.347 flat angles P-C4'-P energy: -39.480 tors. eta vs tors. theta energy: -81.073 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: 3, replica: 2 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -1005.419916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.419916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.019916 (E_RNA) where: Base-Base interactions energy: -609.446 where: short stacking energy: -256.005 Base-Backbone interact. energy: 3.221 local terms energy: -276.794316 where: bonds (distance) C4'-P energy: -50.361 bonds (distance) P-C4' energy: -56.489 flat angles C4'-P-C4' energy: -57.034 flat angles P-C4'-P energy: -36.570 tors. eta vs tors. theta energy: -76.341 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: 4, replica: 3 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -963.178855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.178855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.578855 (E_RNA) where: Base-Base interactions energy: -573.802 where: short stacking energy: -241.586 Base-Backbone interact. energy: -0.244 local terms energy: -268.532921 where: bonds (distance) C4'-P energy: -52.728 bonds (distance) P-C4' energy: -51.580 flat angles C4'-P-C4' energy: -58.886 flat angles P-C4'-P energy: -30.170 tors. eta vs tors. theta energy: -75.168 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: 5, replica: 8 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -943.353319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.353319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.953319 (E_RNA) where: Base-Base interactions energy: -566.432 where: short stacking energy: -220.502 Base-Backbone interact. energy: -1.873 local terms energy: -252.649161 where: bonds (distance) C4'-P energy: -45.051 bonds (distance) P-C4' energy: -44.606 flat angles C4'-P-C4' energy: -58.891 flat angles P-C4'-P energy: -30.051 tors. eta vs tors. theta energy: -74.050 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: 6, replica: 4 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -882.752057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.752057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.952057 (E_RNA) where: Base-Base interactions energy: -544.252 where: short stacking energy: -188.642 Base-Backbone interact. energy: 0.369 local terms energy: -220.069914 where: bonds (distance) C4'-P energy: -40.151 bonds (distance) P-C4' energy: -47.690 flat angles C4'-P-C4' energy: -52.720 flat angles P-C4'-P energy: -37.814 tors. eta vs tors. theta energy: -41.695 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: 458 Temperature: 1.200000 Total energy: -779.210168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.210168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.610168 (E_RNA) where: Base-Base interactions energy: -465.290 where: short stacking energy: -191.616 Base-Backbone interact. energy: 2.378 local terms energy: -195.697997 where: bonds (distance) C4'-P energy: -36.703 bonds (distance) P-C4' energy: -40.092 flat angles C4'-P-C4' energy: -51.615 flat angles P-C4'-P energy: -27.770 tors. eta vs tors. theta energy: -39.518 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: 9 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -697.206709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.206709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.606709 (E_RNA) where: Base-Base interactions energy: -367.859 where: short stacking energy: -158.703 Base-Backbone interact. energy: -0.652 local terms energy: -208.096235 where: bonds (distance) C4'-P energy: -44.215 bonds (distance) P-C4' energy: -48.086 flat angles C4'-P-C4' energy: -53.829 flat angles P-C4'-P energy: -28.143 tors. eta vs tors. theta energy: -33.822 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: 9, replica: 1 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -734.379767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.379767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.779767 (E_RNA) where: Base-Base interactions energy: -425.690 where: short stacking energy: -163.456 Base-Backbone interact. energy: -0.679 local terms energy: -187.410955 where: bonds (distance) C4'-P energy: -38.158 bonds (distance) P-C4' energy: -32.607 flat angles C4'-P-C4' energy: -50.885 flat angles P-C4'-P energy: -22.322 tors. eta vs tors. theta energy: -43.439 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: 10, replica: 6 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -704.799268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.799268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.399268 (E_RNA) where: Base-Base interactions energy: -396.845 where: short stacking energy: -157.072 Base-Backbone interact. energy: -1.310 local terms energy: -184.244101 where: bonds (distance) C4'-P energy: -45.486 bonds (distance) P-C4' energy: -42.102 flat angles C4'-P-C4' energy: -40.079 flat angles P-C4'-P energy: -24.666 tors. eta vs tors. theta energy: -31.911 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: 10 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -1082.701362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.701362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.301362 (E_RNA) where: Base-Base interactions energy: -678.688 where: short stacking energy: -264.610 Base-Backbone interact. energy: -1.738 local terms energy: -279.875514 where: bonds (distance) C4'-P energy: -57.612 bonds (distance) P-C4' energy: -51.675 flat angles C4'-P-C4' energy: -64.987 flat angles P-C4'-P energy: -35.583 tors. eta vs tors. theta energy: -70.018 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: 2, replica: 5 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -1034.092605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.092605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.492605 (E_RNA) where: Base-Base interactions energy: -627.355 where: short stacking energy: -264.083 Base-Backbone interact. energy: -2.659 local terms energy: -283.478668 where: bonds (distance) C4'-P energy: -62.441 bonds (distance) P-C4' energy: -51.970 flat angles C4'-P-C4' energy: -53.006 flat angles P-C4'-P energy: -37.027 tors. eta vs tors. theta energy: -79.035 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: 3, replica: 2 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -1010.553817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.553817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.953817 (E_RNA) where: Base-Base interactions energy: -611.385 where: short stacking energy: -268.805 Base-Backbone interact. energy: -0.446 local terms energy: -278.122399 where: bonds (distance) C4'-P energy: -50.380 bonds (distance) P-C4' energy: -47.676 flat angles C4'-P-C4' energy: -55.326 flat angles P-C4'-P energy: -41.514 tors. eta vs tors. theta energy: -83.226 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: 4, replica: 3 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -953.865275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.865275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.265275 (E_RNA) where: Base-Base interactions energy: -578.334 where: short stacking energy: -243.424 Base-Backbone interact. energy: -1.096 local terms energy: -253.835122 where: bonds (distance) C4'-P energy: -40.907 bonds (distance) P-C4' energy: -50.206 flat angles C4'-P-C4' energy: -51.104 flat angles P-C4'-P energy: -41.339 tors. eta vs tors. theta energy: -70.280 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: 5, replica: 8 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -935.327974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.327974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.727974 (E_RNA) where: Base-Base interactions energy: -557.370 where: short stacking energy: -219.580 Base-Backbone interact. energy: 0.046 local terms energy: -257.404224 where: bonds (distance) C4'-P energy: -40.483 bonds (distance) P-C4' energy: -51.388 flat angles C4'-P-C4' energy: -57.712 flat angles P-C4'-P energy: -41.783 tors. eta vs tors. theta energy: -66.038 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: 6, replica: 4 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -878.864879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.864879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.064879 (E_RNA) where: Base-Base interactions energy: -525.184 where: short stacking energy: -213.773 Base-Backbone interact. energy: 0.095 local terms energy: -234.976714 where: bonds (distance) C4'-P energy: -40.665 bonds (distance) P-C4' energy: -43.579 flat angles C4'-P-C4' energy: -53.248 flat angles P-C4'-P energy: -40.494 tors. eta vs tors. theta energy: -56.990 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: 459 Temperature: 1.200000 Total energy: -820.611368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.611368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.611368 (E_RNA) where: Base-Base interactions energy: -471.593 where: short stacking energy: -203.162 Base-Backbone interact. energy: -1.033 local terms energy: -230.986008 where: bonds (distance) C4'-P energy: -48.909 bonds (distance) P-C4' energy: -54.948 flat angles C4'-P-C4' energy: -49.378 flat angles P-C4'-P energy: -32.754 tors. eta vs tors. theta energy: -44.997 Dist. restrs. and SS energy: -117.000 (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: 459 Temperature: 1.250000 Total energy: -747.311554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.311554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.911554 (E_RNA) where: Base-Base interactions energy: -422.178 where: short stacking energy: -178.386 Base-Backbone interact. energy: -1.634 local terms energy: -201.099597 where: bonds (distance) C4'-P energy: -46.138 bonds (distance) P-C4' energy: -38.558 flat angles C4'-P-C4' energy: -44.552 flat angles P-C4'-P energy: -28.378 tors. eta vs tors. theta energy: -43.473 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: 9, replica: 9 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -672.194803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.194803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.394803 (E_RNA) where: Base-Base interactions energy: -346.445 where: short stacking energy: -149.448 Base-Backbone interact. energy: 2.349 local terms energy: -209.298926 where: bonds (distance) C4'-P energy: -49.698 bonds (distance) P-C4' energy: -41.246 flat angles C4'-P-C4' energy: -52.364 flat angles P-C4'-P energy: -28.776 tors. eta vs tors. theta energy: -37.215 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: 10, replica: 6 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -704.883789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.883789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.283789 (E_RNA) where: Base-Base interactions energy: -388.944 where: short stacking energy: -166.946 Base-Backbone interact. energy: -0.361 local terms energy: -194.978328 where: bonds (distance) C4'-P energy: -45.628 bonds (distance) P-C4' energy: -50.675 flat angles C4'-P-C4' energy: -42.106 flat angles P-C4'-P energy: -19.506 tors. eta vs tors. theta energy: -37.064 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: 1, replica: 10 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -1060.607009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.607009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.207009 (E_RNA) where: Base-Base interactions energy: -657.393 where: short stacking energy: -270.358 Base-Backbone interact. energy: -1.202 local terms energy: -279.612456 where: bonds (distance) C4'-P energy: -52.390 bonds (distance) P-C4' energy: -58.010 flat angles C4'-P-C4' energy: -57.469 flat angles P-C4'-P energy: -38.739 tors. eta vs tors. theta energy: -73.005 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: 2, replica: 5 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -1035.739773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.739773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.339773 (E_RNA) where: Base-Base interactions energy: -635.319 where: short stacking energy: -251.958 Base-Backbone interact. energy: -1.219 local terms energy: -276.801251 where: bonds (distance) C4'-P energy: -52.735 bonds (distance) P-C4' energy: -56.088 flat angles C4'-P-C4' energy: -54.525 flat angles P-C4'-P energy: -31.563 tors. eta vs tors. theta energy: -81.891 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: 3, replica: 2 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -1010.414381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.414381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.614381 (E_RNA) where: Base-Base interactions energy: -618.405 where: short stacking energy: -270.243 Base-Backbone interact. energy: -2.904 local terms energy: -270.305747 where: bonds (distance) C4'-P energy: -57.072 bonds (distance) P-C4' energy: -36.413 flat angles C4'-P-C4' energy: -62.840 flat angles P-C4'-P energy: -34.590 tors. eta vs tors. theta energy: -79.390 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: 4, replica: 3 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -962.937790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.937790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.137790 (E_RNA) where: Base-Base interactions energy: -571.350 where: short stacking energy: -238.334 Base-Backbone interact. energy: -0.382 local terms energy: -272.406327 where: bonds (distance) C4'-P energy: -50.592 bonds (distance) P-C4' energy: -53.642 flat angles C4'-P-C4' energy: -59.932 flat angles P-C4'-P energy: -39.783 tors. eta vs tors. theta energy: -68.456 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: 5, replica: 8 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -947.612124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.612124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.012124 (E_RNA) where: Base-Base interactions energy: -560.569 where: short stacking energy: -228.244 Base-Backbone interact. energy: -0.947 local terms energy: -265.495824 where: bonds (distance) C4'-P energy: -60.671 bonds (distance) P-C4' energy: -48.704 flat angles C4'-P-C4' energy: -53.571 flat angles P-C4'-P energy: -36.342 tors. eta vs tors. theta energy: -66.208 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: 6, replica: 4 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -897.676867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.676867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.276867 (E_RNA) where: Base-Base interactions energy: -542.889 where: short stacking energy: -210.469 Base-Backbone interact. energy: -1.149 local terms energy: -231.238240 where: bonds (distance) C4'-P energy: -57.845 bonds (distance) P-C4' energy: -63.271 flat angles C4'-P-C4' energy: -34.514 flat angles P-C4'-P energy: -25.844 tors. eta vs tors. theta energy: -49.764 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: 7, replica: 7 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -807.476032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.476032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.076032 (E_RNA) where: Base-Base interactions energy: -470.903 where: short stacking energy: -194.509 Base-Backbone interact. energy: -0.702 local terms energy: -222.470256 where: bonds (distance) C4'-P energy: -44.470 bonds (distance) P-C4' energy: -53.072 flat angles C4'-P-C4' energy: -48.970 flat angles P-C4'-P energy: -36.791 tors. eta vs tors. theta energy: -39.168 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: 1 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -677.985942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.985942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.385942 (E_RNA) where: Base-Base interactions energy: -382.989 where: short stacking energy: -155.912 Base-Backbone interact. energy: -0.774 local terms energy: -173.623078 where: bonds (distance) C4'-P energy: -44.349 bonds (distance) P-C4' energy: -52.562 flat angles C4'-P-C4' energy: -33.870 flat angles P-C4'-P energy: -21.566 tors. eta vs tors. theta energy: -21.276 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: 9, replica: 6 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -729.060551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.060551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.860551 (E_RNA) where: Base-Base interactions energy: -400.703 where: short stacking energy: -163.750 Base-Backbone interact. energy: 3.787 local terms energy: -216.944586 where: bonds (distance) C4'-P energy: -45.482 bonds (distance) P-C4' energy: -47.042 flat angles C4'-P-C4' energy: -52.063 flat angles P-C4'-P energy: -35.086 tors. eta vs tors. theta energy: -37.272 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: 10, replica: 9 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -647.744378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.744378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.144378 (E_RNA) where: Base-Base interactions energy: -369.724 where: short stacking energy: -153.852 Base-Backbone interact. energy: -1.201 local terms energy: -156.219365 where: bonds (distance) C4'-P energy: -47.292 bonds (distance) P-C4' energy: -41.891 flat angles C4'-P-C4' energy: -38.783 flat angles P-C4'-P energy: -14.145 tors. eta vs tors. theta energy: -14.109 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: 1, replica: 10 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -1074.825531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.825531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.225531 (E_RNA) where: Base-Base interactions energy: -685.408 where: short stacking energy: -263.924 Base-Backbone interact. energy: 0.158 local terms energy: -268.975550 where: bonds (distance) C4'-P energy: -46.062 bonds (distance) P-C4' energy: -54.577 flat angles C4'-P-C4' energy: -59.712 flat angles P-C4'-P energy: -35.710 tors. eta vs tors. theta energy: -72.915 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: 2, replica: 2 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -1021.788629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.788629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.388629 (E_RNA) where: Base-Base interactions energy: -619.173 where: short stacking energy: -254.621 Base-Backbone interact. energy: -1.953 local terms energy: -278.262603 where: bonds (distance) C4'-P energy: -47.997 bonds (distance) P-C4' energy: -57.397 flat angles C4'-P-C4' energy: -62.735 flat angles P-C4'-P energy: -32.907 tors. eta vs tors. theta energy: -77.227 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: 3, replica: 5 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -1021.461411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.461411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.061411 (E_RNA) where: Base-Base interactions energy: -631.417 where: short stacking energy: -240.306 Base-Backbone interact. energy: -2.961 local terms energy: -264.683849 where: bonds (distance) C4'-P energy: -50.728 bonds (distance) P-C4' energy: -54.852 flat angles C4'-P-C4' energy: -52.390 flat angles P-C4'-P energy: -27.038 tors. eta vs tors. theta energy: -79.675 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: 4, replica: 3 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -962.012243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.012243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.612243 (E_RNA) where: Base-Base interactions energy: -574.668 where: short stacking energy: -228.926 Base-Backbone interact. energy: 4.176 local terms energy: -269.120577 where: bonds (distance) C4'-P energy: -58.206 bonds (distance) P-C4' energy: -47.519 flat angles C4'-P-C4' energy: -53.426 flat angles P-C4'-P energy: -41.565 tors. eta vs tors. theta energy: -68.405 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: 5, replica: 8 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -946.399844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.399844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.799844 (E_RNA) where: Base-Base interactions energy: -565.515 where: short stacking energy: -232.158 Base-Backbone interact. energy: -0.834 local terms energy: -259.451165 where: bonds (distance) C4'-P energy: -59.048 bonds (distance) P-C4' energy: -43.082 flat angles C4'-P-C4' energy: -41.480 flat angles P-C4'-P energy: -41.147 tors. eta vs tors. theta energy: -74.695 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: 6, replica: 4 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -901.755580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.755580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.155580 (E_RNA) where: Base-Base interactions energy: -537.861 where: short stacking energy: -228.036 Base-Backbone interact. energy: 2.072 local terms energy: -245.366016 where: bonds (distance) C4'-P energy: -46.794 bonds (distance) P-C4' energy: -58.940 flat angles C4'-P-C4' energy: -50.364 flat angles P-C4'-P energy: -38.868 tors. eta vs tors. theta energy: -50.400 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: 7, replica: 7 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -830.254117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.254117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.654117 (E_RNA) where: Base-Base interactions energy: -485.592 where: short stacking energy: -189.738 Base-Backbone interact. energy: 0.234 local terms energy: -224.296177 where: bonds (distance) C4'-P energy: -57.125 bonds (distance) P-C4' energy: -47.162 flat angles C4'-P-C4' energy: -56.097 flat angles P-C4'-P energy: -15.004 tors. eta vs tors. theta energy: -48.909 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: 1 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -730.689161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.689161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.289161 (E_RNA) where: Base-Base interactions energy: -414.893 where: short stacking energy: -173.198 Base-Backbone interact. energy: 1.841 local terms energy: -195.237133 where: bonds (distance) C4'-P energy: -39.705 bonds (distance) P-C4' energy: -40.463 flat angles C4'-P-C4' energy: -49.939 flat angles P-C4'-P energy: -35.727 tors. eta vs tors. theta energy: -29.404 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: 9, replica: 6 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -704.525584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.525584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.725584 (E_RNA) where: Base-Base interactions energy: -386.400 where: short stacking energy: -157.498 Base-Backbone interact. energy: -0.823 local terms energy: -198.502607 where: bonds (distance) C4'-P energy: -39.644 bonds (distance) P-C4' energy: -35.629 flat angles C4'-P-C4' energy: -49.666 flat angles P-C4'-P energy: -31.814 tors. eta vs tors. theta energy: -41.751 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: 10, replica: 9 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -629.668665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.668665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.468665 (E_RNA) where: Base-Base interactions energy: -353.863 where: short stacking energy: -141.798 Base-Backbone interact. energy: -0.574 local terms energy: -169.031676 where: bonds (distance) C4'-P energy: -43.600 bonds (distance) P-C4' energy: -40.929 flat angles C4'-P-C4' energy: -41.482 flat angles P-C4'-P energy: -26.086 tors. eta vs tors. theta energy: -16.934 Dist. restrs. and SS energy: -106.200 (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: 462 Temperature: 0.900000 Total energy: -1084.841786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.841786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.441786 (E_RNA) where: Base-Base interactions energy: -675.363 where: short stacking energy: -257.863 Base-Backbone interact. energy: -1.903 local terms energy: -285.175492 where: bonds (distance) C4'-P energy: -47.862 bonds (distance) P-C4' energy: -55.740 flat angles C4'-P-C4' energy: -63.779 flat angles P-C4'-P energy: -50.341 tors. eta vs tors. theta energy: -67.454 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: 2, replica: 2 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -1003.479827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.479827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.079827 (E_RNA) where: Base-Base interactions energy: -605.446 where: short stacking energy: -234.936 Base-Backbone interact. energy: -0.623 local terms energy: -275.011370 where: bonds (distance) C4'-P energy: -61.558 bonds (distance) P-C4' energy: -47.544 flat angles C4'-P-C4' energy: -60.177 flat angles P-C4'-P energy: -38.291 tors. eta vs tors. theta energy: -67.442 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: 3, replica: 3 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -983.634407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.634407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.834407 (E_RNA) where: Base-Base interactions energy: -593.455 where: short stacking energy: -245.162 Base-Backbone interact. energy: -1.170 local terms energy: -270.209188 where: bonds (distance) C4'-P energy: -54.262 bonds (distance) P-C4' energy: -47.400 flat angles C4'-P-C4' energy: -56.604 flat angles P-C4'-P energy: -34.543 tors. eta vs tors. theta energy: -77.400 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: 4, replica: 5 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -960.559763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.559763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.959763 (E_RNA) where: Base-Base interactions energy: -578.037 where: short stacking energy: -221.471 Base-Backbone interact. energy: -2.105 local terms energy: -259.818070 where: bonds (distance) C4'-P energy: -46.045 bonds (distance) P-C4' energy: -55.819 flat angles C4'-P-C4' energy: -48.925 flat angles P-C4'-P energy: -34.494 tors. eta vs tors. theta energy: -74.535 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: 5, replica: 8 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -931.379552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.379552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.979552 (E_RNA) where: Base-Base interactions energy: -553.177 where: short stacking energy: -214.091 Base-Backbone interact. energy: -0.237 local terms energy: -255.564746 where: bonds (distance) C4'-P energy: -54.726 bonds (distance) P-C4' energy: -42.776 flat angles C4'-P-C4' energy: -50.335 flat angles P-C4'-P energy: -41.875 tors. eta vs tors. theta energy: -65.853 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: 6, replica: 4 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -874.167495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.167495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.367495 (E_RNA) where: Base-Base interactions energy: -518.953 where: short stacking energy: -216.446 Base-Backbone interact. energy: -1.174 local terms energy: -235.240052 where: bonds (distance) C4'-P energy: -48.807 bonds (distance) P-C4' energy: -51.814 flat angles C4'-P-C4' energy: -44.876 flat angles P-C4'-P energy: -36.092 tors. eta vs tors. theta energy: -53.651 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: 462 Temperature: 1.200000 Total energy: -850.302563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.302563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.902563 (E_RNA) where: Base-Base interactions energy: -490.624 where: short stacking energy: -209.171 Base-Backbone interact. energy: -1.150 local terms energy: -236.128178 where: bonds (distance) C4'-P energy: -39.659 bonds (distance) P-C4' energy: -52.385 flat angles C4'-P-C4' energy: -58.947 flat angles P-C4'-P energy: -35.397 tors. eta vs tors. theta energy: -49.741 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: 8, replica: 1 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -710.969393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.969393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.969393 (E_RNA) where: Base-Base interactions energy: -398.935 where: short stacking energy: -157.045 Base-Backbone interact. energy: 3.248 local terms energy: -198.282066 where: bonds (distance) C4'-P energy: -41.321 bonds (distance) P-C4' energy: -55.756 flat angles C4'-P-C4' energy: -45.041 flat angles P-C4'-P energy: -31.738 tors. eta vs tors. theta energy: -24.427 Dist. restrs. and SS energy: -117.000 (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: 462 Temperature: 1.300000 Total energy: -702.369328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.369328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.969328 (E_RNA) where: Base-Base interactions energy: -387.691 where: short stacking energy: -156.592 Base-Backbone interact. energy: -0.008 local terms energy: -192.270039 where: bonds (distance) C4'-P energy: -43.999 bonds (distance) P-C4' energy: -50.347 flat angles C4'-P-C4' energy: -47.895 flat angles P-C4'-P energy: -22.542 tors. eta vs tors. theta energy: -27.487 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: 10, replica: 9 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -648.128814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.128814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.128814 (E_RNA) where: Base-Base interactions energy: -347.326 where: short stacking energy: -145.442 Base-Backbone interact. energy: 2.802 local terms energy: -195.604762 where: bonds (distance) C4'-P energy: -34.262 bonds (distance) P-C4' energy: -46.980 flat angles C4'-P-C4' energy: -50.872 flat angles P-C4'-P energy: -35.589 tors. eta vs tors. theta energy: -27.901 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: 1, replica: 10 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -1068.700874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.700874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.300874 (E_RNA) where: Base-Base interactions energy: -674.638 where: short stacking energy: -260.055 Base-Backbone interact. energy: -1.092 local terms energy: -270.570896 where: bonds (distance) C4'-P energy: -45.235 bonds (distance) P-C4' energy: -57.898 flat angles C4'-P-C4' energy: -60.883 flat angles P-C4'-P energy: -36.415 tors. eta vs tors. theta energy: -70.141 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: 2, replica: 2 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -993.534840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.534840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.734840 (E_RNA) where: Base-Base interactions energy: -593.545 where: short stacking energy: -237.804 Base-Backbone interact. energy: -3.763 local terms energy: -277.427758 where: bonds (distance) C4'-P energy: -49.955 bonds (distance) P-C4' energy: -49.938 flat angles C4'-P-C4' energy: -61.334 flat angles P-C4'-P energy: -39.868 tors. eta vs tors. theta energy: -76.333 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: 3, replica: 3 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -992.973406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.973406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.373406 (E_RNA) where: Base-Base interactions energy: -603.841 where: short stacking energy: -264.460 Base-Backbone interact. energy: 0.212 local terms energy: -268.744396 where: bonds (distance) C4'-P energy: -47.203 bonds (distance) P-C4' energy: -52.439 flat angles C4'-P-C4' energy: -59.059 flat angles P-C4'-P energy: -33.488 tors. eta vs tors. theta energy: -76.555 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: 4, replica: 5 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -976.831910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.831910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.431910 (E_RNA) where: Base-Base interactions energy: -588.965 where: short stacking energy: -221.923 Base-Backbone interact. energy: -0.958 local terms energy: -264.509326 where: bonds (distance) C4'-P energy: -48.793 bonds (distance) P-C4' energy: -47.886 flat angles C4'-P-C4' energy: -60.630 flat angles P-C4'-P energy: -38.417 tors. eta vs tors. theta energy: -68.783 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: 5, replica: 8 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -877.717052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.717052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.317052 (E_RNA) where: Base-Base interactions energy: -515.610 where: short stacking energy: -196.342 Base-Backbone interact. energy: -0.436 local terms energy: -239.271604 where: bonds (distance) C4'-P energy: -47.146 bonds (distance) P-C4' energy: -47.984 flat angles C4'-P-C4' energy: -64.078 flat angles P-C4'-P energy: -23.227 tors. eta vs tors. theta energy: -56.836 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: 6, replica: 4 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -889.983826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.983826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.383826 (E_RNA) where: Base-Base interactions energy: -515.826 where: short stacking energy: -218.394 Base-Backbone interact. energy: 0.031 local terms energy: -253.588815 where: bonds (distance) C4'-P energy: -52.062 bonds (distance) P-C4' energy: -53.203 flat angles C4'-P-C4' energy: -55.178 flat angles P-C4'-P energy: -38.367 tors. eta vs tors. theta energy: -54.779 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: 7, replica: 7 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -838.783645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.783645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.983645 (E_RNA) where: Base-Base interactions energy: -492.352 where: short stacking energy: -205.529 Base-Backbone interact. energy: -1.006 local terms energy: -226.625728 where: bonds (distance) C4'-P energy: -37.905 bonds (distance) P-C4' energy: -54.064 flat angles C4'-P-C4' energy: -50.215 flat angles P-C4'-P energy: -30.564 tors. eta vs tors. theta energy: -53.878 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: 6 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -722.312901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.312901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.512901 (E_RNA) where: Base-Base interactions energy: -398.303 where: short stacking energy: -174.716 Base-Backbone interact. energy: -0.630 local terms energy: -204.580264 where: bonds (distance) C4'-P energy: -47.110 bonds (distance) P-C4' energy: -42.826 flat angles C4'-P-C4' energy: -44.828 flat angles P-C4'-P energy: -31.480 tors. eta vs tors. theta energy: -38.337 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: 9, replica: 1 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -707.895219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.895219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.495219 (E_RNA) where: Base-Base interactions energy: -406.485 where: short stacking energy: -158.974 Base-Backbone interact. energy: -0.374 local terms energy: -178.636102 where: bonds (distance) C4'-P energy: -41.297 bonds (distance) P-C4' energy: -50.998 flat angles C4'-P-C4' energy: -36.314 flat angles P-C4'-P energy: -14.679 tors. eta vs tors. theta energy: -35.348 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: 10, replica: 9 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -638.109205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.109205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.509205 (E_RNA) where: Base-Base interactions energy: -341.012 where: short stacking energy: -150.548 Base-Backbone interact. energy: -1.353 local terms energy: -184.144652 where: bonds (distance) C4'-P energy: -42.996 bonds (distance) P-C4' energy: -46.886 flat angles C4'-P-C4' energy: -45.639 flat angles P-C4'-P energy: -26.138 tors. eta vs tors. theta energy: -22.486 Dist. restrs. and SS energy: -111.600 (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: 464 Temperature: 0.900000 Total energy: -1049.347815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.347815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.747815 (E_RNA) where: Base-Base interactions energy: -634.730 where: short stacking energy: -266.472 Base-Backbone interact. energy: -2.385 local terms energy: -291.632982 where: bonds (distance) C4'-P energy: -47.279 bonds (distance) P-C4' energy: -63.889 flat angles C4'-P-C4' energy: -61.010 flat angles P-C4'-P energy: -35.331 tors. eta vs tors. theta energy: -84.124 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: 2, replica: 10 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -1047.330986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.330986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.930986 (E_RNA) where: Base-Base interactions energy: -651.872 where: short stacking energy: -243.891 Base-Backbone interact. energy: -1.157 local terms energy: -271.901240 where: bonds (distance) C4'-P energy: -50.356 bonds (distance) P-C4' energy: -54.965 flat angles C4'-P-C4' energy: -56.372 flat angles P-C4'-P energy: -38.104 tors. eta vs tors. theta energy: -72.104 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: 3, replica: 3 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -991.819430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.819430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.219430 (E_RNA) where: Base-Base interactions energy: -601.569 where: short stacking energy: -272.266 Base-Backbone interact. energy: 0.670 local terms energy: -270.319715 where: bonds (distance) C4'-P energy: -48.163 bonds (distance) P-C4' energy: -52.870 flat angles C4'-P-C4' energy: -56.130 flat angles P-C4'-P energy: -31.174 tors. eta vs tors. theta energy: -81.982 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: 4, replica: 5 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -979.237498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.237498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.437498 (E_RNA) where: Base-Base interactions energy: -586.314 where: short stacking energy: -248.224 Base-Backbone interact. energy: 1.153 local terms energy: -275.276532 where: bonds (distance) C4'-P energy: -51.081 bonds (distance) P-C4' energy: -57.696 flat angles C4'-P-C4' energy: -55.529 flat angles P-C4'-P energy: -40.234 tors. eta vs tors. theta energy: -70.737 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: 5, replica: 8 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -874.495175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.495175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.095175 (E_RNA) where: Base-Base interactions energy: -505.874 where: short stacking energy: -200.050 Base-Backbone interact. energy: -1.967 local terms energy: -244.253923 where: bonds (distance) C4'-P energy: -50.713 bonds (distance) P-C4' energy: -58.539 flat angles C4'-P-C4' energy: -56.373 flat angles P-C4'-P energy: -32.764 tors. eta vs tors. theta energy: -45.864 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: 6, replica: 4 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -908.665087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.665087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.265087 (E_RNA) where: Base-Base interactions energy: -548.661 where: short stacking energy: -237.934 Base-Backbone interact. energy: -1.210 local terms energy: -236.394253 where: bonds (distance) C4'-P energy: -43.875 bonds (distance) P-C4' energy: -49.878 flat angles C4'-P-C4' energy: -55.484 flat angles P-C4'-P energy: -26.681 tors. eta vs tors. theta energy: -60.477 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: 7, replica: 7 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -842.547967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.547967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.347967 (E_RNA) where: Base-Base interactions energy: -505.010 where: short stacking energy: -213.191 Base-Backbone interact. energy: -1.336 local terms energy: -221.001951 where: bonds (distance) C4'-P energy: -36.277 bonds (distance) P-C4' energy: -49.828 flat angles C4'-P-C4' energy: -51.144 flat angles P-C4'-P energy: -32.794 tors. eta vs tors. theta energy: -50.959 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: 8, replica: 6 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -750.489882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.489882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.889882 (E_RNA) where: Base-Base interactions energy: -413.975 where: short stacking energy: -175.253 Base-Backbone interact. energy: -0.845 local terms energy: -215.070110 where: bonds (distance) C4'-P energy: -46.764 bonds (distance) P-C4' energy: -43.491 flat angles C4'-P-C4' energy: -51.894 flat angles P-C4'-P energy: -37.279 tors. eta vs tors. theta energy: -35.642 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: 9, replica: 9 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -651.876577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.876577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.876577 (E_RNA) where: Base-Base interactions energy: -349.788 where: short stacking energy: -144.983 Base-Backbone interact. energy: -2.513 local terms energy: -191.576011 where: bonds (distance) C4'-P energy: -39.904 bonds (distance) P-C4' energy: -53.181 flat angles C4'-P-C4' energy: -43.454 flat angles P-C4'-P energy: -29.053 tors. eta vs tors. theta energy: -25.984 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: 10, replica: 1 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -687.958914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.958914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.958914 (E_RNA) where: Base-Base interactions energy: -381.007 where: short stacking energy: -161.817 Base-Backbone interact. energy: -0.547 local terms energy: -189.405158 where: bonds (distance) C4'-P energy: -38.181 bonds (distance) P-C4' energy: -49.507 flat angles C4'-P-C4' energy: -40.461 flat angles P-C4'-P energy: -27.822 tors. eta vs tors. theta energy: -33.434 Dist. restrs. and SS energy: -117.000 (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: 465 Temperature: 0.900000 Total energy: -1031.608647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.608647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.008647 (E_RNA) where: Base-Base interactions energy: -632.081 where: short stacking energy: -263.548 Base-Backbone interact. energy: -1.654 local terms energy: -277.273697 where: bonds (distance) C4'-P energy: -51.274 bonds (distance) P-C4' energy: -45.164 flat angles C4'-P-C4' energy: -59.156 flat angles P-C4'-P energy: -36.556 tors. eta vs tors. theta energy: -85.122 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: 2, replica: 10 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -1049.572799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.572799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.172799 (E_RNA) where: Base-Base interactions energy: -668.934 where: short stacking energy: -247.664 Base-Backbone interact. energy: -2.186 local terms energy: -256.052919 where: bonds (distance) C4'-P energy: -40.249 bonds (distance) P-C4' energy: -58.805 flat angles C4'-P-C4' energy: -59.420 flat angles P-C4'-P energy: -40.211 tors. eta vs tors. theta energy: -57.368 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: 3, replica: 3 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -997.032297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.032297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.232297 (E_RNA) where: Base-Base interactions energy: -615.231 where: short stacking energy: -250.280 Base-Backbone interact. energy: 0.278 local terms energy: -263.279244 where: bonds (distance) C4'-P energy: -51.481 bonds (distance) P-C4' energy: -52.051 flat angles C4'-P-C4' energy: -57.553 flat angles P-C4'-P energy: -40.122 tors. eta vs tors. theta energy: -62.072 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: 4, replica: 5 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -947.280770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.280770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.680770 (E_RNA) where: Base-Base interactions energy: -570.520 where: short stacking energy: -231.271 Base-Backbone interact. energy: -1.463 local terms energy: -254.698241 where: bonds (distance) C4'-P energy: -46.192 bonds (distance) P-C4' energy: -47.193 flat angles C4'-P-C4' energy: -55.486 flat angles P-C4'-P energy: -40.523 tors. eta vs tors. theta energy: -65.305 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: 5, replica: 8 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -892.649636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.649636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.249636 (E_RNA) where: Base-Base interactions energy: -498.676 where: short stacking energy: -205.492 Base-Backbone interact. energy: 0.678 local terms energy: -272.251963 where: bonds (distance) C4'-P energy: -59.113 bonds (distance) P-C4' energy: -56.594 flat angles C4'-P-C4' energy: -54.293 flat angles P-C4'-P energy: -35.079 tors. eta vs tors. theta energy: -67.172 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: 6, replica: 7 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -856.935049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.935049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.135049 (E_RNA) where: Base-Base interactions energy: -508.950 where: short stacking energy: -197.049 Base-Backbone interact. energy: 2.216 local terms energy: -231.401499 where: bonds (distance) C4'-P energy: -46.560 bonds (distance) P-C4' energy: -52.079 flat angles C4'-P-C4' energy: -52.042 flat angles P-C4'-P energy: -32.411 tors. eta vs tors. theta energy: -48.309 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: 4 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -900.244751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.244751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.444751 (E_RNA) where: Base-Base interactions energy: -543.418 where: short stacking energy: -220.706 Base-Backbone interact. energy: -2.780 local terms energy: -235.246242 where: bonds (distance) C4'-P energy: -41.424 bonds (distance) P-C4' energy: -42.002 flat angles C4'-P-C4' energy: -52.327 flat angles P-C4'-P energy: -35.895 tors. eta vs tors. theta energy: -63.598 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: 9 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -678.493105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.493105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.693105 (E_RNA) where: Base-Base interactions energy: -380.352 where: short stacking energy: -143.313 Base-Backbone interact. energy: -1.253 local terms energy: -187.087752 where: bonds (distance) C4'-P energy: -51.147 bonds (distance) P-C4' energy: -48.767 flat angles C4'-P-C4' energy: -40.422 flat angles P-C4'-P energy: -23.498 tors. eta vs tors. theta energy: -23.254 Dist. restrs. and SS energy: -109.800 (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: 465 Temperature: 1.300000 Total energy: -686.765854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.765854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.965854 (E_RNA) where: Base-Base interactions energy: -375.726 where: short stacking energy: -156.138 Base-Backbone interact. energy: -0.747 local terms energy: -191.492233 where: bonds (distance) C4'-P energy: -36.183 bonds (distance) P-C4' energy: -44.301 flat angles C4'-P-C4' energy: -43.404 flat angles P-C4'-P energy: -28.114 tors. eta vs tors. theta energy: -39.491 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: 10, replica: 1 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -682.611339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.611339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.011339 (E_RNA) where: Base-Base interactions energy: -363.086 where: short stacking energy: -146.767 Base-Backbone interact. energy: 1.660 local terms energy: -200.585672 where: bonds (distance) C4'-P energy: -43.807 bonds (distance) P-C4' energy: -51.425 flat angles C4'-P-C4' energy: -49.416 flat angles P-C4'-P energy: -28.487 tors. eta vs tors. theta energy: -27.451 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: 1, replica: 10 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -1072.609975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.609975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.809975 (E_RNA) where: Base-Base interactions energy: -664.503 where: short stacking energy: -258.732 Base-Backbone interact. energy: -0.709 local terms energy: -288.597864 where: bonds (distance) C4'-P energy: -59.060 bonds (distance) P-C4' energy: -57.514 flat angles C4'-P-C4' energy: -62.169 flat angles P-C4'-P energy: -41.970 tors. eta vs tors. theta energy: -67.885 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: 2, replica: 2 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -1012.885001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.885001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.485001 (E_RNA) where: Base-Base interactions energy: -614.935 where: short stacking energy: -258.413 Base-Backbone interact. energy: -1.011 local terms energy: -274.538713 where: bonds (distance) C4'-P energy: -53.131 bonds (distance) P-C4' energy: -58.542 flat angles C4'-P-C4' energy: -49.423 flat angles P-C4'-P energy: -35.517 tors. eta vs tors. theta energy: -77.927 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: 3, replica: 3 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -987.239502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.239502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.439502 (E_RNA) where: Base-Base interactions energy: -596.260 where: short stacking energy: -248.897 Base-Backbone interact. energy: 2.094 local terms energy: -274.273641 where: bonds (distance) C4'-P energy: -47.404 bonds (distance) P-C4' energy: -44.293 flat angles C4'-P-C4' energy: -63.157 flat angles P-C4'-P energy: -45.281 tors. eta vs tors. theta energy: -74.140 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: 4, replica: 5 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -972.217942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.217942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.617942 (E_RNA) where: Base-Base interactions energy: -590.855 where: short stacking energy: -242.011 Base-Backbone interact. energy: 0.479 local terms energy: -261.242109 where: bonds (distance) C4'-P energy: -51.152 bonds (distance) P-C4' energy: -53.433 flat angles C4'-P-C4' energy: -57.341 flat angles P-C4'-P energy: -36.049 tors. eta vs tors. theta energy: -63.267 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: 5, replica: 8 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -908.032380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.032380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.632380 (E_RNA) where: Base-Base interactions energy: -537.682 where: short stacking energy: -231.187 Base-Backbone interact. energy: 0.449 local terms energy: -248.399188 where: bonds (distance) C4'-P energy: -34.962 bonds (distance) P-C4' energy: -51.579 flat angles C4'-P-C4' energy: -57.526 flat angles P-C4'-P energy: -35.619 tors. eta vs tors. theta energy: -68.714 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: 6, replica: 7 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -850.522544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.522544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.122544 (E_RNA) where: Base-Base interactions energy: -499.461 where: short stacking energy: -219.916 Base-Backbone interact. energy: 5.496 local terms energy: -234.157961 where: bonds (distance) C4'-P energy: -50.192 bonds (distance) P-C4' energy: -46.629 flat angles C4'-P-C4' energy: -46.663 flat angles P-C4'-P energy: -32.084 tors. eta vs tors. theta energy: -58.590 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: 7, replica: 4 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -898.618263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.618263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.818263 (E_RNA) where: Base-Base interactions energy: -531.771 where: short stacking energy: -228.287 Base-Backbone interact. energy: -2.599 local terms energy: -245.448418 where: bonds (distance) C4'-P energy: -29.931 bonds (distance) P-C4' energy: -52.769 flat angles C4'-P-C4' energy: -58.599 flat angles P-C4'-P energy: -41.260 tors. eta vs tors. theta energy: -62.888 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: 9 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -681.262201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.262201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.262201 (E_RNA) where: Base-Base interactions energy: -378.621 where: short stacking energy: -152.721 Base-Backbone interact. energy: -1.355 local terms energy: -193.285694 where: bonds (distance) C4'-P energy: -44.953 bonds (distance) P-C4' energy: -37.834 flat angles C4'-P-C4' energy: -53.171 flat angles P-C4'-P energy: -30.620 tors. eta vs tors. theta energy: -26.708 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: 9, replica: 1 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -681.683522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.683522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.683523 (E_RNA) where: Base-Base interactions energy: -380.871 where: short stacking energy: -153.266 Base-Backbone interact. energy: -0.996 local terms energy: -182.816537 where: bonds (distance) C4'-P energy: -31.842 bonds (distance) P-C4' energy: -48.613 flat angles C4'-P-C4' energy: -48.110 flat angles P-C4'-P energy: -31.042 tors. eta vs tors. theta energy: -23.210 Dist. restrs. and SS energy: -117.000 (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: 466 Temperature: 1.350000 Total energy: -680.582530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.582530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.182530 (E_RNA) where: Base-Base interactions energy: -364.721 where: short stacking energy: -163.733 Base-Backbone interact. energy: 0.392 local terms energy: -193.853736 where: bonds (distance) C4'-P energy: -34.828 bonds (distance) P-C4' energy: -53.462 flat angles C4'-P-C4' energy: -40.092 flat angles P-C4'-P energy: -29.470 tors. eta vs tors. theta energy: -36.002 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: 10 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -1079.167036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.167036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.767036 (E_RNA) where: Base-Base interactions energy: -673.512 where: short stacking energy: -265.375 Base-Backbone interact. energy: -1.480 local terms energy: -281.775976 where: bonds (distance) C4'-P energy: -53.157 bonds (distance) P-C4' energy: -55.617 flat angles C4'-P-C4' energy: -53.869 flat angles P-C4'-P energy: -48.304 tors. eta vs tors. theta energy: -70.830 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: 2, replica: 3 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -1003.767256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.767256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.167256 (E_RNA) where: Base-Base interactions energy: -603.613 where: short stacking energy: -253.346 Base-Backbone interact. energy: -1.610 local terms energy: -277.943834 where: bonds (distance) C4'-P energy: -44.466 bonds (distance) P-C4' energy: -58.155 flat angles C4'-P-C4' energy: -61.957 flat angles P-C4'-P energy: -38.613 tors. eta vs tors. theta energy: -74.752 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: 3, replica: 2 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -1004.193723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.193723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.793723 (E_RNA) where: Base-Base interactions energy: -596.713 where: short stacking energy: -250.403 Base-Backbone interact. energy: -0.564 local terms energy: -284.516299 where: bonds (distance) C4'-P energy: -53.131 bonds (distance) P-C4' energy: -54.366 flat angles C4'-P-C4' energy: -56.184 flat angles P-C4'-P energy: -43.166 tors. eta vs tors. theta energy: -77.670 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: 4, replica: 5 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -955.873745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.873745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.273745 (E_RNA) where: Base-Base interactions energy: -571.483 where: short stacking energy: -245.327 Base-Backbone interact. energy: -1.908 local terms energy: -261.882090 where: bonds (distance) C4'-P energy: -50.400 bonds (distance) P-C4' energy: -53.081 flat angles C4'-P-C4' energy: -51.723 flat angles P-C4'-P energy: -35.270 tors. eta vs tors. theta energy: -71.409 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: 5, replica: 8 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -906.636040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.636040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.036040 (E_RNA) where: Base-Base interactions energy: -547.339 where: short stacking energy: -218.102 Base-Backbone interact. energy: -1.104 local terms energy: -237.592785 where: bonds (distance) C4'-P energy: -41.584 bonds (distance) P-C4' energy: -48.043 flat angles C4'-P-C4' energy: -50.634 flat angles P-C4'-P energy: -36.918 tors. eta vs tors. theta energy: -60.413 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: 6, replica: 4 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -891.274222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.274222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.874222 (E_RNA) where: Base-Base interactions energy: -528.903 where: short stacking energy: -230.279 Base-Backbone interact. energy: -0.941 local terms energy: -239.029415 where: bonds (distance) C4'-P energy: -41.550 bonds (distance) P-C4' energy: -43.939 flat angles C4'-P-C4' energy: -47.136 flat angles P-C4'-P energy: -40.703 tors. eta vs tors. theta energy: -65.701 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: 7, replica: 7 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -826.883482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.883482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.283482 (E_RNA) where: Base-Base interactions energy: -491.716 where: short stacking energy: -196.843 Base-Backbone interact. energy: 0.022 local terms energy: -214.589123 where: bonds (distance) C4'-P energy: -59.084 bonds (distance) P-C4' energy: -38.238 flat angles C4'-P-C4' energy: -48.763 flat angles P-C4'-P energy: -27.186 tors. eta vs tors. theta energy: -41.319 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: 1 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -730.961663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.961663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.561663 (E_RNA) where: Base-Base interactions energy: -388.817 where: short stacking energy: -170.224 Base-Backbone interact. energy: 1.715 local terms energy: -221.459663 where: bonds (distance) C4'-P energy: -40.200 bonds (distance) P-C4' energy: -52.108 flat angles C4'-P-C4' energy: -52.529 flat angles P-C4'-P energy: -35.375 tors. eta vs tors. theta energy: -41.248 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: 9, replica: 9 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -741.903064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.903064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.303064 (E_RNA) where: Base-Base interactions energy: -413.671 where: short stacking energy: -166.902 Base-Backbone interact. energy: -1.760 local terms energy: -205.872760 where: bonds (distance) C4'-P energy: -47.455 bonds (distance) P-C4' energy: -35.645 flat angles C4'-P-C4' energy: -54.727 flat angles P-C4'-P energy: -36.509 tors. eta vs tors. theta energy: -31.536 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: 10, replica: 6 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -677.072075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.072075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.872075 (E_RNA) where: Base-Base interactions energy: -354.172 where: short stacking energy: -139.628 Base-Backbone interact. energy: -0.733 local terms energy: -206.966810 where: bonds (distance) C4'-P energy: -53.540 bonds (distance) P-C4' energy: -47.008 flat angles C4'-P-C4' energy: -45.448 flat angles P-C4'-P energy: -30.293 tors. eta vs tors. theta energy: -30.678 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: 10 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -1083.902586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.902586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.902586 (E_RNA) where: Base-Base interactions energy: -681.548 where: short stacking energy: -267.796 Base-Backbone interact. energy: -1.936 local terms energy: -283.419233 where: bonds (distance) C4'-P energy: -59.092 bonds (distance) P-C4' energy: -55.130 flat angles C4'-P-C4' energy: -52.874 flat angles P-C4'-P energy: -39.330 tors. eta vs tors. theta energy: -76.994 Dist. restrs. and SS energy: -117.000 (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: 468 Temperature: 0.950000 Total energy: -1016.992207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.992207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.392207 (E_RNA) where: Base-Base interactions energy: -610.249 where: short stacking energy: -252.400 Base-Backbone interact. energy: -1.660 local terms energy: -284.482846 where: bonds (distance) C4'-P energy: -58.239 bonds (distance) P-C4' energy: -59.537 flat angles C4'-P-C4' energy: -61.999 flat angles P-C4'-P energy: -39.243 tors. eta vs tors. theta energy: -65.465 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: 3, replica: 2 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -1020.910817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.910817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.310817 (E_RNA) where: Base-Base interactions energy: -608.079 where: short stacking energy: -261.445 Base-Backbone interact. energy: -0.475 local terms energy: -291.756880 where: bonds (distance) C4'-P energy: -52.191 bonds (distance) P-C4' energy: -54.203 flat angles C4'-P-C4' energy: -60.592 flat angles P-C4'-P energy: -38.756 tors. eta vs tors. theta energy: -86.016 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: 4, replica: 5 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -972.597912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.597912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.797912 (E_RNA) where: Base-Base interactions energy: -579.335 where: short stacking energy: -239.049 Base-Backbone interact. energy: -2.026 local terms energy: -272.436676 where: bonds (distance) C4'-P energy: -56.635 bonds (distance) P-C4' energy: -53.140 flat angles C4'-P-C4' energy: -52.999 flat angles P-C4'-P energy: -35.751 tors. eta vs tors. theta energy: -73.912 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: 5, replica: 4 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -919.747306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.747306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.347306 (E_RNA) where: Base-Base interactions energy: -550.090 where: short stacking energy: -233.206 Base-Backbone interact. energy: 2.325 local terms energy: -249.581822 where: bonds (distance) C4'-P energy: -46.867 bonds (distance) P-C4' energy: -46.437 flat angles C4'-P-C4' energy: -54.776 flat angles P-C4'-P energy: -33.038 tors. eta vs tors. theta energy: -68.465 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: 6, replica: 8 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -875.485399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.485399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.885399 (E_RNA) where: Base-Base interactions energy: -516.153 where: short stacking energy: -202.377 Base-Backbone interact. energy: 1.817 local terms energy: -240.549320 where: bonds (distance) C4'-P energy: -45.173 bonds (distance) P-C4' energy: -47.142 flat angles C4'-P-C4' energy: -52.242 flat angles P-C4'-P energy: -43.430 tors. eta vs tors. theta energy: -52.562 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: 7, replica: 7 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -855.248796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.248796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.648796 (E_RNA) where: Base-Base interactions energy: -515.873 where: short stacking energy: -199.974 Base-Backbone interact. energy: -2.071 local terms energy: -216.704699 where: bonds (distance) C4'-P energy: -45.063 bonds (distance) P-C4' energy: -51.203 flat angles C4'-P-C4' energy: -42.309 flat angles P-C4'-P energy: -29.261 tors. eta vs tors. theta energy: -48.868 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: 1 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -735.370746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.370746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.370746 (E_RNA) where: Base-Base interactions energy: -400.580 where: short stacking energy: -164.269 Base-Backbone interact. energy: 0.282 local terms energy: -218.072837 where: bonds (distance) C4'-P energy: -47.235 bonds (distance) P-C4' energy: -54.812 flat angles C4'-P-C4' energy: -46.938 flat angles P-C4'-P energy: -32.758 tors. eta vs tors. theta energy: -36.330 Dist. restrs. and SS energy: -117.000 (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: -732.371119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.371119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.571119 (E_RNA) where: Base-Base interactions energy: -409.441 where: short stacking energy: -164.398 Base-Backbone interact. energy: 2.051 local terms energy: -206.181126 where: bonds (distance) C4'-P energy: -43.075 bonds (distance) P-C4' energy: -54.178 flat angles C4'-P-C4' energy: -46.339 flat angles P-C4'-P energy: -30.883 tors. eta vs tors. theta energy: -31.706 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: 10, replica: 6 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -682.654720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.654720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.054720 (E_RNA) where: Base-Base interactions energy: -367.039 where: short stacking energy: -142.677 Base-Backbone interact. energy: -1.118 local terms energy: -193.898128 where: bonds (distance) C4'-P energy: -28.076 bonds (distance) P-C4' energy: -57.391 flat angles C4'-P-C4' energy: -56.910 flat angles P-C4'-P energy: -18.463 tors. eta vs tors. theta energy: -33.058 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: 1, replica: 10 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -1070.249639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.249639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.649639 (E_RNA) where: Base-Base interactions energy: -675.113 where: short stacking energy: -254.437 Base-Backbone interact. energy: -2.205 local terms energy: -272.331169 where: bonds (distance) C4'-P energy: -51.701 bonds (distance) P-C4' energy: -57.175 flat angles C4'-P-C4' energy: -57.477 flat angles P-C4'-P energy: -42.426 tors. eta vs tors. theta energy: -63.552 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: 2, replica: 2 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -1012.227394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.227394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.627394 (E_RNA) where: Base-Base interactions energy: -612.280 where: short stacking energy: -274.203 Base-Backbone interact. energy: -0.452 local terms energy: -278.896088 where: bonds (distance) C4'-P energy: -47.742 bonds (distance) P-C4' energy: -57.646 flat angles C4'-P-C4' energy: -57.640 flat angles P-C4'-P energy: -36.731 tors. eta vs tors. theta energy: -79.137 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: 3, replica: 3 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -1002.991039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.991039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.191039 (E_RNA) where: Base-Base interactions energy: -601.828 where: short stacking energy: -250.359 Base-Backbone interact. energy: -2.153 local terms energy: -280.210400 where: bonds (distance) C4'-P energy: -45.043 bonds (distance) P-C4' energy: -63.541 flat angles C4'-P-C4' energy: -55.616 flat angles P-C4'-P energy: -35.183 tors. eta vs tors. theta energy: -80.827 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: 4, replica: 5 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -986.784404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.784404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.384404 (E_RNA) where: Base-Base interactions energy: -592.443 where: short stacking energy: -249.210 Base-Backbone interact. energy: 0.074 local terms energy: -272.014610 where: bonds (distance) C4'-P energy: -54.891 bonds (distance) P-C4' energy: -47.313 flat angles C4'-P-C4' energy: -60.692 flat angles P-C4'-P energy: -38.210 tors. eta vs tors. theta energy: -70.908 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: 5, replica: 4 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -950.336260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.336260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.736260 (E_RNA) where: Base-Base interactions energy: -570.586 where: short stacking energy: -219.777 Base-Backbone interact. energy: -2.425 local terms energy: -256.724902 where: bonds (distance) C4'-P energy: -51.109 bonds (distance) P-C4' energy: -50.741 flat angles C4'-P-C4' energy: -56.275 flat angles P-C4'-P energy: -36.763 tors. eta vs tors. theta energy: -61.836 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: 6, replica: 8 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -899.563747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.563747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.163747 (E_RNA) where: Base-Base interactions energy: -533.661 where: short stacking energy: -228.053 Base-Backbone interact. energy: -1.743 local terms energy: -241.760001 where: bonds (distance) C4'-P energy: -51.919 bonds (distance) P-C4' energy: -58.139 flat angles C4'-P-C4' energy: -49.467 flat angles P-C4'-P energy: -21.837 tors. eta vs tors. theta energy: -60.398 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: 7, replica: 7 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -855.090205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.090205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.490205 (E_RNA) where: Base-Base interactions energy: -507.896 where: short stacking energy: -201.826 Base-Backbone interact. energy: -0.974 local terms energy: -225.619812 where: bonds (distance) C4'-P energy: -49.691 bonds (distance) P-C4' energy: -36.406 flat angles C4'-P-C4' energy: -54.009 flat angles P-C4'-P energy: -30.646 tors. eta vs tors. theta energy: -54.867 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: 9 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -746.039920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.039920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.639920 (E_RNA) where: Base-Base interactions energy: -419.435 where: short stacking energy: -158.971 Base-Backbone interact. energy: -0.988 local terms energy: -212.216981 where: bonds (distance) C4'-P energy: -51.691 bonds (distance) P-C4' energy: -46.126 flat angles C4'-P-C4' energy: -45.266 flat angles P-C4'-P energy: -31.011 tors. eta vs tors. theta energy: -38.123 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: 9, replica: 1 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -664.393449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.393449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.793449 (E_RNA) where: Base-Base interactions energy: -362.872 where: short stacking energy: -144.227 Base-Backbone interact. energy: -2.006 local terms energy: -178.915433 where: bonds (distance) C4'-P energy: -47.761 bonds (distance) P-C4' energy: -45.951 flat angles C4'-P-C4' energy: -38.375 flat angles P-C4'-P energy: -26.298 tors. eta vs tors. theta energy: -20.531 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: 10, replica: 6 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -688.911194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.911194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.711194 (E_RNA) where: Base-Base interactions energy: -383.781 where: short stacking energy: -150.952 Base-Backbone interact. energy: 4.398 local terms energy: -194.328757 where: bonds (distance) C4'-P energy: -42.387 bonds (distance) P-C4' energy: -51.298 flat angles C4'-P-C4' energy: -36.438 flat angles P-C4'-P energy: -32.340 tors. eta vs tors. theta energy: -31.866 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: 10 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -1077.567947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.567947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.767947 (E_RNA) where: Base-Base interactions energy: -685.629 where: short stacking energy: -248.746 Base-Backbone interact. energy: 1.865 local terms energy: -275.004131 where: bonds (distance) C4'-P energy: -48.324 bonds (distance) P-C4' energy: -56.142 flat angles C4'-P-C4' energy: -60.877 flat angles P-C4'-P energy: -43.668 tors. eta vs tors. theta energy: -65.993 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: 2, replica: 2 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -1017.634030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.634030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.234030 (E_RNA) where: Base-Base interactions energy: -582.405 where: short stacking energy: -257.427 Base-Backbone interact. energy: -0.405 local terms energy: -312.423797 where: bonds (distance) C4'-P energy: -60.385 bonds (distance) P-C4' energy: -58.607 flat angles C4'-P-C4' energy: -67.942 flat angles P-C4'-P energy: -40.410 tors. eta vs tors. theta energy: -85.080 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: 3, replica: 5 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -999.805945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.805945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.005945 (E_RNA) where: Base-Base interactions energy: -608.369 where: short stacking energy: -252.246 Base-Backbone interact. energy: -1.747 local terms energy: -270.889743 where: bonds (distance) C4'-P energy: -49.092 bonds (distance) P-C4' energy: -47.527 flat angles C4'-P-C4' energy: -60.703 flat angles P-C4'-P energy: -38.648 tors. eta vs tors. theta energy: -74.920 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: 4, replica: 3 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -980.670523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.670523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.270523 (E_RNA) where: Base-Base interactions energy: -575.111 where: short stacking energy: -237.690 Base-Backbone interact. energy: 0.328 local terms energy: -283.487308 where: bonds (distance) C4'-P energy: -57.605 bonds (distance) P-C4' energy: -55.089 flat angles C4'-P-C4' energy: -62.257 flat angles P-C4'-P energy: -35.485 tors. eta vs tors. theta energy: -73.051 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: 5, replica: 4 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -942.666863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.666863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.266863 (E_RNA) where: Base-Base interactions energy: -560.347 where: short stacking energy: -232.657 Base-Backbone interact. energy: -2.872 local terms energy: -257.047887 where: bonds (distance) C4'-P energy: -49.373 bonds (distance) P-C4' energy: -47.828 flat angles C4'-P-C4' energy: -56.346 flat angles P-C4'-P energy: -35.753 tors. eta vs tors. theta energy: -67.749 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: 6, replica: 8 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -884.211684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.211684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.811684 (E_RNA) where: Base-Base interactions energy: -519.833 where: short stacking energy: -220.872 Base-Backbone interact. energy: 0.038 local terms energy: -242.016739 where: bonds (distance) C4'-P energy: -45.800 bonds (distance) P-C4' energy: -47.582 flat angles C4'-P-C4' energy: -50.153 flat angles P-C4'-P energy: -37.327 tors. eta vs tors. theta energy: -61.155 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: 7, replica: 7 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -835.507085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.507085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.107085 (E_RNA) where: Base-Base interactions energy: -492.447 where: short stacking energy: -195.829 Base-Backbone interact. energy: 1.163 local terms energy: -221.823061 where: bonds (distance) C4'-P energy: -43.896 bonds (distance) P-C4' energy: -34.477 flat angles C4'-P-C4' energy: -58.357 flat angles P-C4'-P energy: -33.872 tors. eta vs tors. theta energy: -51.222 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: 8, replica: 9 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -738.838330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.838330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.038330 (E_RNA) where: Base-Base interactions energy: -425.067 where: short stacking energy: -170.308 Base-Backbone interact. energy: 0.271 local terms energy: -195.242332 where: bonds (distance) C4'-P energy: -50.305 bonds (distance) P-C4' energy: -39.616 flat angles C4'-P-C4' energy: -42.197 flat angles P-C4'-P energy: -26.877 tors. eta vs tors. theta energy: -36.248 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: 9, replica: 6 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -754.160499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.160499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.160499 (E_RNA) where: Base-Base interactions energy: -440.865 where: short stacking energy: -182.226 Base-Backbone interact. energy: 1.935 local terms energy: -198.230187 where: bonds (distance) C4'-P energy: -39.241 bonds (distance) P-C4' energy: -44.564 flat angles C4'-P-C4' energy: -41.207 flat angles P-C4'-P energy: -31.406 tors. eta vs tors. theta energy: -41.812 Dist. restrs. and SS energy: -117.000 (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: 470 Temperature: 1.350000 Total energy: -669.481858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.481858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.481858 (E_RNA) where: Base-Base interactions energy: -355.290 where: short stacking energy: -147.763 Base-Backbone interact. energy: -0.007 local terms energy: -197.184905 where: bonds (distance) C4'-P energy: -39.585 bonds (distance) P-C4' energy: -45.576 flat angles C4'-P-C4' energy: -41.081 flat angles P-C4'-P energy: -31.659 tors. eta vs tors. theta energy: -39.285 Dist. restrs. and SS energy: -117.000 (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: 471 Temperature: 0.900000 Total energy: -1071.966704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.966704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.566704 (E_RNA) where: Base-Base interactions energy: -668.213 where: short stacking energy: -250.424 Base-Backbone interact. energy: 0.251 local terms energy: -281.604217 where: bonds (distance) C4'-P energy: -54.739 bonds (distance) P-C4' energy: -51.839 flat angles C4'-P-C4' energy: -61.707 flat angles P-C4'-P energy: -44.145 tors. eta vs tors. theta energy: -69.174 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: 2, replica: 2 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -1015.384005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.384005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.784005 (E_RNA) where: Base-Base interactions energy: -597.378 where: short stacking energy: -268.535 Base-Backbone interact. energy: -0.470 local terms energy: -296.936038 where: bonds (distance) C4'-P energy: -52.902 bonds (distance) P-C4' energy: -53.754 flat angles C4'-P-C4' energy: -64.481 flat angles P-C4'-P energy: -39.208 tors. eta vs tors. theta energy: -86.591 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: 3, replica: 5 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -983.913305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.913305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.513305 (E_RNA) where: Base-Base interactions energy: -583.436 where: short stacking energy: -230.635 Base-Backbone interact. energy: -1.616 local terms energy: -276.461056 where: bonds (distance) C4'-P energy: -52.079 bonds (distance) P-C4' energy: -58.834 flat angles C4'-P-C4' energy: -56.662 flat angles P-C4'-P energy: -35.393 tors. eta vs tors. theta energy: -73.494 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: 4, replica: 3 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -973.552453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.552453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.952453 (E_RNA) where: Base-Base interactions energy: -584.290 where: short stacking energy: -234.941 Base-Backbone interact. energy: -0.776 local terms energy: -267.886047 where: bonds (distance) C4'-P energy: -52.983 bonds (distance) P-C4' energy: -51.274 flat angles C4'-P-C4' energy: -63.503 flat angles P-C4'-P energy: -28.211 tors. eta vs tors. theta energy: -71.916 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: 5, replica: 4 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -914.305001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.305001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.505001 (E_RNA) where: Base-Base interactions energy: -548.957 where: short stacking energy: -220.777 Base-Backbone interact. energy: 1.849 local terms energy: -248.396037 where: bonds (distance) C4'-P energy: -37.149 bonds (distance) P-C4' energy: -59.939 flat angles C4'-P-C4' energy: -56.332 flat angles P-C4'-P energy: -39.138 tors. eta vs tors. theta energy: -55.838 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: 6, replica: 8 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -874.338238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.338238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.538238 (E_RNA) where: Base-Base interactions energy: -527.153 where: short stacking energy: -211.056 Base-Backbone interact. energy: -0.646 local terms energy: -227.738616 where: bonds (distance) C4'-P energy: -46.388 bonds (distance) P-C4' energy: -50.957 flat angles C4'-P-C4' energy: -46.275 flat angles P-C4'-P energy: -36.267 tors. eta vs tors. theta energy: -47.852 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: 471 Temperature: 1.200000 Total energy: -840.390373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.390373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.990373 (E_RNA) where: Base-Base interactions energy: -489.399 where: short stacking energy: -214.500 Base-Backbone interact. energy: -0.369 local terms energy: -228.221693 where: bonds (distance) C4'-P energy: -47.590 bonds (distance) P-C4' energy: -47.874 flat angles C4'-P-C4' energy: -45.579 flat angles P-C4'-P energy: -27.772 tors. eta vs tors. theta energy: -59.406 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: 8, replica: 6 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -781.478711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.478711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.878711 (E_RNA) where: Base-Base interactions energy: -454.382 where: short stacking energy: -190.669 Base-Backbone interact. energy: 1.324 local terms energy: -207.819924 where: bonds (distance) C4'-P energy: -39.997 bonds (distance) P-C4' energy: -40.418 flat angles C4'-P-C4' energy: -57.741 flat angles P-C4'-P energy: -21.719 tors. eta vs tors. theta energy: -47.945 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: 9, replica: 9 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -695.616185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.616185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.016185 (E_RNA) where: Base-Base interactions energy: -384.989 where: short stacking energy: -142.659 Base-Backbone interact. energy: -0.982 local terms energy: -189.045222 where: bonds (distance) C4'-P energy: -56.931 bonds (distance) P-C4' energy: -42.946 flat angles C4'-P-C4' energy: -44.134 flat angles P-C4'-P energy: -18.744 tors. eta vs tors. theta energy: -26.289 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: 10, replica: 1 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -665.226598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.226598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.426598 (E_RNA) where: Base-Base interactions energy: -341.495 where: short stacking energy: -128.029 Base-Backbone interact. energy: -1.247 local terms energy: -203.684932 where: bonds (distance) C4'-P energy: -49.880 bonds (distance) P-C4' energy: -42.325 flat angles C4'-P-C4' energy: -51.846 flat angles P-C4'-P energy: -31.895 tors. eta vs tors. theta energy: -27.740 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: 1, replica: 10 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -1072.779691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.779691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.379691 (E_RNA) where: Base-Base interactions energy: -685.795 where: short stacking energy: -257.640 Base-Backbone interact. energy: 0.354 local terms energy: -264.938770 where: bonds (distance) C4'-P energy: -47.540 bonds (distance) P-C4' energy: -50.082 flat angles C4'-P-C4' energy: -56.612 flat angles P-C4'-P energy: -38.909 tors. eta vs tors. theta energy: -71.795 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: 2, replica: 2 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -1026.089725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.089725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.489725 (E_RNA) where: Base-Base interactions energy: -616.197 where: short stacking energy: -273.284 Base-Backbone interact. energy: -1.003 local terms energy: -288.289022 where: bonds (distance) C4'-P energy: -48.005 bonds (distance) P-C4' energy: -55.061 flat angles C4'-P-C4' energy: -60.956 flat angles P-C4'-P energy: -39.870 tors. eta vs tors. theta energy: -84.397 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: 3, replica: 3 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -985.261117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.261117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.861117 (E_RNA) where: Base-Base interactions energy: -598.750 where: short stacking energy: -252.385 Base-Backbone interact. energy: -2.860 local terms energy: -261.250637 where: bonds (distance) C4'-P energy: -48.402 bonds (distance) P-C4' energy: -56.743 flat angles C4'-P-C4' energy: -48.607 flat angles P-C4'-P energy: -31.020 tors. eta vs tors. theta energy: -76.479 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: 4, replica: 5 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -988.532745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.532745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.132745 (E_RNA) where: Base-Base interactions energy: -596.739 where: short stacking energy: -247.029 Base-Backbone interact. energy: -2.454 local terms energy: -266.940066 where: bonds (distance) C4'-P energy: -48.401 bonds (distance) P-C4' energy: -45.579 flat angles C4'-P-C4' energy: -56.726 flat angles P-C4'-P energy: -39.591 tors. eta vs tors. theta energy: -76.643 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: 5, replica: 4 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -913.424375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.424375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.624375 (E_RNA) where: Base-Base interactions energy: -553.544 where: short stacking energy: -217.043 Base-Backbone interact. energy: -0.786 local terms energy: -240.294045 where: bonds (distance) C4'-P energy: -38.792 bonds (distance) P-C4' energy: -46.229 flat angles C4'-P-C4' energy: -52.020 flat angles P-C4'-P energy: -36.948 tors. eta vs tors. theta energy: -66.305 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: 6, replica: 8 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -889.805429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.805429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.205429 (E_RNA) where: Base-Base interactions energy: -520.775 where: short stacking energy: -217.251 Base-Backbone interact. energy: -2.510 local terms energy: -245.920366 where: bonds (distance) C4'-P energy: -42.172 bonds (distance) P-C4' energy: -58.381 flat angles C4'-P-C4' energy: -48.347 flat angles P-C4'-P energy: -36.605 tors. eta vs tors. theta energy: -60.415 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: 7, replica: 7 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -871.259681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.259681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.859681 (E_RNA) where: Base-Base interactions energy: -521.135 where: short stacking energy: -211.124 Base-Backbone interact. energy: -0.634 local terms energy: -227.090664 where: bonds (distance) C4'-P energy: -52.232 bonds (distance) P-C4' energy: -49.152 flat angles C4'-P-C4' energy: -52.095 flat angles P-C4'-P energy: -26.958 tors. eta vs tors. theta energy: -46.654 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: 8, replica: 6 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -762.019328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.019328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.219328 (E_RNA) where: Base-Base interactions energy: -431.809 where: short stacking energy: -166.900 Base-Backbone interact. energy: -0.785 local terms energy: -210.626097 where: bonds (distance) C4'-P energy: -44.555 bonds (distance) P-C4' energy: -46.476 flat angles C4'-P-C4' energy: -52.946 flat angles P-C4'-P energy: -35.646 tors. eta vs tors. theta energy: -31.003 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: 9, replica: 1 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -712.136735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.136735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.536735 (E_RNA) where: Base-Base interactions energy: -406.559 where: short stacking energy: -144.638 Base-Backbone interact. energy: -1.436 local terms energy: -183.541774 where: bonds (distance) C4'-P energy: -44.997 bonds (distance) P-C4' energy: -51.965 flat angles C4'-P-C4' energy: -37.133 flat angles P-C4'-P energy: -23.869 tors. eta vs tors. theta energy: -25.577 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: 10, replica: 9 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -680.281421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.281421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.681421 (E_RNA) where: Base-Base interactions energy: -380.791 where: short stacking energy: -130.443 Base-Backbone interact. energy: -0.671 local terms energy: -187.219342 where: bonds (distance) C4'-P energy: -44.163 bonds (distance) P-C4' energy: -45.204 flat angles C4'-P-C4' energy: -37.129 flat angles P-C4'-P energy: -29.680 tors. eta vs tors. theta energy: -31.043 Dist. restrs. and SS energy: -111.600 (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: 10 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -1071.592473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.592473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.192473 (E_RNA) where: Base-Base interactions energy: -682.906 where: short stacking energy: -263.368 Base-Backbone interact. energy: -1.068 local terms energy: -265.218308 where: bonds (distance) C4'-P energy: -47.369 bonds (distance) P-C4' energy: -53.901 flat angles C4'-P-C4' energy: -62.891 flat angles P-C4'-P energy: -42.818 tors. eta vs tors. theta energy: -58.239 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: 2, replica: 3 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -1003.042693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.042693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.642693 (E_RNA) where: Base-Base interactions energy: -593.860 where: short stacking energy: -253.489 Base-Backbone interact. energy: -2.417 local terms energy: -284.365636 where: bonds (distance) C4'-P energy: -53.777 bonds (distance) P-C4' energy: -50.657 flat angles C4'-P-C4' energy: -60.931 flat angles P-C4'-P energy: -36.357 tors. eta vs tors. theta energy: -82.645 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: 3, replica: 2 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -1018.103963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.103963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.703963 (E_RNA) where: Base-Base interactions energy: -611.561 where: short stacking energy: -247.694 Base-Backbone interact. energy: -1.160 local terms energy: -282.983297 where: bonds (distance) C4'-P energy: -55.133 bonds (distance) P-C4' energy: -49.943 flat angles C4'-P-C4' energy: -54.591 flat angles P-C4'-P energy: -43.731 tors. eta vs tors. theta energy: -79.585 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: 4, replica: 4 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -956.541574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.541574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.141574 (E_RNA) where: Base-Base interactions energy: -578.824 where: short stacking energy: -238.267 Base-Backbone interact. energy: -0.449 local terms energy: -254.868830 where: bonds (distance) C4'-P energy: -43.731 bonds (distance) P-C4' energy: -45.264 flat angles C4'-P-C4' energy: -58.199 flat angles P-C4'-P energy: -34.513 tors. eta vs tors. theta energy: -73.162 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: 5, replica: 5 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -929.281124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.281124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.681124 (E_RNA) where: Base-Base interactions energy: -556.134 where: short stacking energy: -241.474 Base-Backbone interact. energy: 0.058 local terms energy: -252.605635 where: bonds (distance) C4'-P energy: -46.096 bonds (distance) P-C4' energy: -53.817 flat angles C4'-P-C4' energy: -50.445 flat angles P-C4'-P energy: -30.354 tors. eta vs tors. theta energy: -71.894 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: 6, replica: 8 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -874.048358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.048358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.648358 (E_RNA) where: Base-Base interactions energy: -517.874 where: short stacking energy: -186.972 Base-Backbone interact. energy: -1.273 local terms energy: -232.501439 where: bonds (distance) C4'-P energy: -51.075 bonds (distance) P-C4' energy: -48.947 flat angles C4'-P-C4' energy: -53.644 flat angles P-C4'-P energy: -33.964 tors. eta vs tors. theta energy: -44.872 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: 7, replica: 7 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -866.367702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.367702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.567702 (E_RNA) where: Base-Base interactions energy: -495.895 where: short stacking energy: -210.202 Base-Backbone interact. energy: -1.887 local terms energy: -249.785673 where: bonds (distance) C4'-P energy: -49.056 bonds (distance) P-C4' energy: -51.596 flat angles C4'-P-C4' energy: -52.405 flat angles P-C4'-P energy: -42.463 tors. eta vs tors. theta energy: -54.266 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: 6 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -764.586707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.586707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.586707 (E_RNA) where: Base-Base interactions energy: -453.376 where: short stacking energy: -178.394 Base-Backbone interact. energy: 1.884 local terms energy: -196.095248 where: bonds (distance) C4'-P energy: -41.656 bonds (distance) P-C4' energy: -43.062 flat angles C4'-P-C4' energy: -41.059 flat angles P-C4'-P energy: -34.574 tors. eta vs tors. theta energy: -35.745 Dist. restrs. and SS energy: -117.000 (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: 473 Temperature: 1.300000 Total energy: -654.500567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.500567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.900567 (E_RNA) where: Base-Base interactions energy: -342.620 where: short stacking energy: -140.961 Base-Backbone interact. energy: -1.022 local terms energy: -190.258534 where: bonds (distance) C4'-P energy: -46.851 bonds (distance) P-C4' energy: -40.744 flat angles C4'-P-C4' energy: -49.008 flat angles P-C4'-P energy: -28.818 tors. eta vs tors. theta energy: -24.838 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: 10, replica: 9 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -669.526386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.526386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.126386 (E_RNA) where: Base-Base interactions energy: -379.267 where: short stacking energy: -148.625 Base-Backbone interact. energy: 0.097 local terms energy: -176.955828 where: bonds (distance) C4'-P energy: -35.469 bonds (distance) P-C4' energy: -43.490 flat angles C4'-P-C4' energy: -45.944 flat angles P-C4'-P energy: -27.485 tors. eta vs tors. theta energy: -24.568 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: 1, replica: 10 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -1072.368244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.368244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.768244 (E_RNA) where: Base-Base interactions energy: -669.731 where: short stacking energy: -267.401 Base-Backbone interact. energy: 2.252 local terms energy: -284.288685 where: bonds (distance) C4'-P energy: -56.784 bonds (distance) P-C4' energy: -58.977 flat angles C4'-P-C4' energy: -48.553 flat angles P-C4'-P energy: -46.599 tors. eta vs tors. theta energy: -73.376 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: 2, replica: 3 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -1012.216875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.216875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.816875 (E_RNA) where: Base-Base interactions energy: -625.982 where: short stacking energy: -258.373 Base-Backbone interact. energy: -2.263 local terms energy: -261.571740 where: bonds (distance) C4'-P energy: -45.416 bonds (distance) P-C4' energy: -53.511 flat angles C4'-P-C4' energy: -55.462 flat angles P-C4'-P energy: -37.327 tors. eta vs tors. theta energy: -69.856 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: 3, replica: 4 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -948.633493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.633493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.233493 (E_RNA) where: Base-Base interactions energy: -557.931 where: short stacking energy: -235.704 Base-Backbone interact. energy: -1.957 local terms energy: -266.344876 where: bonds (distance) C4'-P energy: -41.941 bonds (distance) P-C4' energy: -55.768 flat angles C4'-P-C4' energy: -58.456 flat angles P-C4'-P energy: -33.466 tors. eta vs tors. theta energy: -76.713 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: 4, replica: 2 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -952.161298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.161298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.161298 (E_RNA) where: Base-Base interactions energy: -580.164 where: short stacking energy: -240.489 Base-Backbone interact. energy: -0.810 local terms energy: -254.187431 where: bonds (distance) C4'-P energy: -31.066 bonds (distance) P-C4' energy: -47.430 flat angles C4'-P-C4' energy: -62.138 flat angles P-C4'-P energy: -37.002 tors. eta vs tors. theta energy: -76.552 Dist. restrs. and SS energy: -117.000 (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: 474 Temperature: 1.100000 Total energy: -921.654051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.654051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.054051 (E_RNA) where: Base-Base interactions energy: -538.659 where: short stacking energy: -213.629 Base-Backbone interact. energy: -0.838 local terms energy: -261.557289 where: bonds (distance) C4'-P energy: -56.169 bonds (distance) P-C4' energy: -56.415 flat angles C4'-P-C4' energy: -51.710 flat angles P-C4'-P energy: -43.876 tors. eta vs tors. theta energy: -53.387 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: 6, replica: 8 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -907.334206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.334206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.734206 (E_RNA) where: Base-Base interactions energy: -517.153 where: short stacking energy: -224.105 Base-Backbone interact. energy: -1.005 local terms energy: -268.576565 where: bonds (distance) C4'-P energy: -53.539 bonds (distance) P-C4' energy: -53.186 flat angles C4'-P-C4' energy: -59.943 flat angles P-C4'-P energy: -38.014 tors. eta vs tors. theta energy: -63.895 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: 7, replica: 7 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -861.473772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.473772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.873772 (E_RNA) where: Base-Base interactions energy: -506.793 where: short stacking energy: -205.928 Base-Backbone interact. energy: -1.496 local terms energy: -232.585704 where: bonds (distance) C4'-P energy: -44.988 bonds (distance) P-C4' energy: -49.802 flat angles C4'-P-C4' energy: -43.325 flat angles P-C4'-P energy: -35.309 tors. eta vs tors. theta energy: -59.162 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: 6 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -791.766072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.766072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.966072 (E_RNA) where: Base-Base interactions energy: -461.483 where: short stacking energy: -184.505 Base-Backbone interact. energy: -0.825 local terms energy: -210.658884 where: bonds (distance) C4'-P energy: -42.835 bonds (distance) P-C4' energy: -45.395 flat angles C4'-P-C4' energy: -50.241 flat angles P-C4'-P energy: -29.137 tors. eta vs tors. theta energy: -43.052 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: 9, replica: 9 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -673.363256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.363256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.563256 (E_RNA) where: Base-Base interactions energy: -393.231 where: short stacking energy: -169.067 Base-Backbone interact. energy: -0.210 local terms energy: -170.122811 where: bonds (distance) C4'-P energy: -26.927 bonds (distance) P-C4' energy: -40.254 flat angles C4'-P-C4' energy: -44.035 flat angles P-C4'-P energy: -26.502 tors. eta vs tors. theta energy: -32.405 Dist. restrs. and SS energy: -109.800 (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: 474 Temperature: 1.350000 Total energy: -639.213549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.213549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.813549 (E_RNA) where: Base-Base interactions energy: -344.469 where: short stacking energy: -143.399 Base-Backbone interact. energy: -1.085 local terms energy: -171.259706 where: bonds (distance) C4'-P energy: -41.508 bonds (distance) P-C4' energy: -37.148 flat angles C4'-P-C4' energy: -40.109 flat angles P-C4'-P energy: -34.627 tors. eta vs tors. theta energy: -17.869 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: 10 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -1063.028986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.028986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.428986 (E_RNA) where: Base-Base interactions energy: -667.914 where: short stacking energy: -247.012 Base-Backbone interact. energy: -1.510 local terms energy: -273.005319 where: bonds (distance) C4'-P energy: -54.209 bonds (distance) P-C4' energy: -55.879 flat angles C4'-P-C4' energy: -50.200 flat angles P-C4'-P energy: -48.680 tors. eta vs tors. theta energy: -64.038 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: 2, replica: 3 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -1013.834345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.834345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.434345 (E_RNA) where: Base-Base interactions energy: -624.633 where: short stacking energy: -246.758 Base-Backbone interact. energy: -2.629 local terms energy: -264.172510 where: bonds (distance) C4'-P energy: -46.947 bonds (distance) P-C4' energy: -50.508 flat angles C4'-P-C4' energy: -57.192 flat angles P-C4'-P energy: -35.528 tors. eta vs tors. theta energy: -73.998 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: 3, replica: 4 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -999.786640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.786640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.386640 (E_RNA) where: Base-Base interactions energy: -613.029 where: short stacking energy: -253.590 Base-Backbone interact. energy: -4.028 local terms energy: -260.329522 where: bonds (distance) C4'-P energy: -47.478 bonds (distance) P-C4' energy: -51.860 flat angles C4'-P-C4' energy: -55.964 flat angles P-C4'-P energy: -30.219 tors. eta vs tors. theta energy: -74.808 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: 4, replica: 2 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -979.696254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.696254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.096254 (E_RNA) where: Base-Base interactions energy: -605.165 where: short stacking energy: -239.717 Base-Backbone interact. energy: -1.664 local terms energy: -252.266804 where: bonds (distance) C4'-P energy: -51.591 bonds (distance) P-C4' energy: -54.644 flat angles C4'-P-C4' energy: -47.571 flat angles P-C4'-P energy: -28.360 tors. eta vs tors. theta energy: -70.101 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: 5, replica: 5 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -913.971728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.971728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.571728 (E_RNA) where: Base-Base interactions energy: -545.985 where: short stacking energy: -229.351 Base-Backbone interact. energy: -0.507 local terms energy: -245.079549 where: bonds (distance) C4'-P energy: -46.556 bonds (distance) P-C4' energy: -48.803 flat angles C4'-P-C4' energy: -51.253 flat angles P-C4'-P energy: -40.485 tors. eta vs tors. theta energy: -57.982 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: 6, replica: 7 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -891.038963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.038963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.638963 (E_RNA) where: Base-Base interactions energy: -534.357 where: short stacking energy: -208.834 Base-Backbone interact. energy: -0.457 local terms energy: -233.825762 where: bonds (distance) C4'-P energy: -52.658 bonds (distance) P-C4' energy: -38.514 flat angles C4'-P-C4' energy: -56.572 flat angles P-C4'-P energy: -26.809 tors. eta vs tors. theta energy: -59.274 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: 7, replica: 8 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -858.207795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.207795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.807795 (E_RNA) where: Base-Base interactions energy: -500.177 where: short stacking energy: -209.953 Base-Backbone interact. energy: -1.137 local terms energy: -234.493296 where: bonds (distance) C4'-P energy: -41.670 bonds (distance) P-C4' energy: -51.463 flat angles C4'-P-C4' energy: -48.074 flat angles P-C4'-P energy: -35.851 tors. eta vs tors. theta energy: -57.436 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: 8, replica: 6 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -834.713684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.713684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.913684 (E_RNA) where: Base-Base interactions energy: -499.280 where: short stacking energy: -211.921 Base-Backbone interact. energy: 0.034 local terms energy: -216.667693 where: bonds (distance) C4'-P energy: -42.909 bonds (distance) P-C4' energy: -44.532 flat angles C4'-P-C4' energy: -46.274 flat angles P-C4'-P energy: -32.839 tors. eta vs tors. theta energy: -50.114 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: 9, replica: 9 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -680.505694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.505694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.505694 (E_RNA) where: Base-Base interactions energy: -352.735 where: short stacking energy: -135.504 Base-Backbone interact. energy: -0.065 local terms energy: -210.706162 where: bonds (distance) C4'-P energy: -46.289 bonds (distance) P-C4' energy: -42.348 flat angles C4'-P-C4' energy: -48.628 flat angles P-C4'-P energy: -33.506 tors. eta vs tors. theta energy: -39.935 Dist. restrs. and SS energy: -117.000 (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: 475 Temperature: 1.350000 Total energy: -656.158585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.158585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.158585 (E_RNA) where: Base-Base interactions energy: -370.405 where: short stacking energy: -156.561 Base-Backbone interact. energy: 1.851 local terms energy: -170.604236 where: bonds (distance) C4'-P energy: -44.713 bonds (distance) P-C4' energy: -39.596 flat angles C4'-P-C4' energy: -40.522 flat angles P-C4'-P energy: -17.170 tors. eta vs tors. theta energy: -28.604 Dist. restrs. and SS energy: -117.000 (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: 476 Temperature: 0.900000 Total energy: -1066.043872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.043872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.643872 (E_RNA) where: Base-Base interactions energy: -666.006 where: short stacking energy: -259.499 Base-Backbone interact. energy: -2.471 local terms energy: -275.167461 where: bonds (distance) C4'-P energy: -49.095 bonds (distance) P-C4' energy: -62.138 flat angles C4'-P-C4' energy: -61.714 flat angles P-C4'-P energy: -35.658 tors. eta vs tors. theta energy: -66.563 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: 2, replica: 3 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -1016.885073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.885073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.285073 (E_RNA) where: Base-Base interactions energy: -626.381 where: short stacking energy: -248.625 Base-Backbone interact. energy: 0.499 local terms energy: -270.403249 where: bonds (distance) C4'-P energy: -52.984 bonds (distance) P-C4' energy: -56.853 flat angles C4'-P-C4' energy: -62.009 flat angles P-C4'-P energy: -30.995 tors. eta vs tors. theta energy: -67.563 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: 3, replica: 2 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -1001.803141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.803141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.203141 (E_RNA) where: Base-Base interactions energy: -612.516 where: short stacking energy: -236.465 Base-Backbone interact. energy: 0.798 local terms energy: -269.484794 where: bonds (distance) C4'-P energy: -60.015 bonds (distance) P-C4' energy: -41.751 flat angles C4'-P-C4' energy: -52.627 flat angles P-C4'-P energy: -46.962 tors. eta vs tors. theta energy: -68.129 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: 4, replica: 4 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -968.335997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.335997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.735997 (E_RNA) where: Base-Base interactions energy: -588.944 where: short stacking energy: -242.199 Base-Backbone interact. energy: -1.928 local terms energy: -256.863755 where: bonds (distance) C4'-P energy: -49.907 bonds (distance) P-C4' energy: -53.083 flat angles C4'-P-C4' energy: -49.603 flat angles P-C4'-P energy: -27.150 tors. eta vs tors. theta energy: -77.120 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: 5, replica: 7 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -905.048830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.048830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.648830 (E_RNA) where: Base-Base interactions energy: -528.758 where: short stacking energy: -214.033 Base-Backbone interact. energy: -2.644 local terms energy: -251.246919 where: bonds (distance) C4'-P energy: -49.287 bonds (distance) P-C4' energy: -52.996 flat angles C4'-P-C4' energy: -59.910 flat angles P-C4'-P energy: -33.109 tors. eta vs tors. theta energy: -55.944 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: 6, replica: 5 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -897.077302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.077302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.677302 (E_RNA) where: Base-Base interactions energy: -544.869 where: short stacking energy: -202.350 Base-Backbone interact. energy: -1.008 local terms energy: -228.800263 where: bonds (distance) C4'-P energy: -44.289 bonds (distance) P-C4' energy: -43.746 flat angles C4'-P-C4' energy: -54.432 flat angles P-C4'-P energy: -39.078 tors. eta vs tors. theta energy: -47.255 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: 7, replica: 8 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -830.080196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.080196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.680196 (E_RNA) where: Base-Base interactions energy: -485.139 where: short stacking energy: -201.872 Base-Backbone interact. energy: -1.386 local terms energy: -221.155440 where: bonds (distance) C4'-P energy: -42.574 bonds (distance) P-C4' energy: -47.058 flat angles C4'-P-C4' energy: -49.875 flat angles P-C4'-P energy: -32.376 tors. eta vs tors. theta energy: -49.272 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: 8, replica: 6 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -743.247604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.247604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.447604 (E_RNA) where: Base-Base interactions energy: -410.324 where: short stacking energy: -173.320 Base-Backbone interact. energy: 3.211 local terms energy: -217.333805 where: bonds (distance) C4'-P energy: -46.960 bonds (distance) P-C4' energy: -52.607 flat angles C4'-P-C4' energy: -49.933 flat angles P-C4'-P energy: -35.018 tors. eta vs tors. theta energy: -32.816 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: 9, replica: 9 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -682.261370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.261370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.461370 (E_RNA) where: Base-Base interactions energy: -381.488 where: short stacking energy: -161.219 Base-Backbone interact. energy: 1.236 local terms energy: -183.209667 where: bonds (distance) C4'-P energy: -32.907 bonds (distance) P-C4' energy: -41.126 flat angles C4'-P-C4' energy: -51.964 flat angles P-C4'-P energy: -24.846 tors. eta vs tors. theta energy: -32.368 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: 10, replica: 1 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -650.937691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.937691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.337691 (E_RNA) where: Base-Base interactions energy: -345.740 where: short stacking energy: -141.459 Base-Backbone interact. energy: 0.554 local terms energy: -185.151840 where: bonds (distance) C4'-P energy: -47.128 bonds (distance) P-C4' energy: -45.609 flat angles C4'-P-C4' energy: -35.326 flat angles P-C4'-P energy: -27.912 tors. eta vs tors. theta energy: -29.177 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: 1, replica: 10 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -1078.668747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.668747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.068747 (E_RNA) where: Base-Base interactions energy: -676.771 where: short stacking energy: -256.118 Base-Backbone interact. energy: -0.835 local terms energy: -280.462843 where: bonds (distance) C4'-P energy: -57.560 bonds (distance) P-C4' energy: -46.563 flat angles C4'-P-C4' energy: -62.928 flat angles P-C4'-P energy: -44.735 tors. eta vs tors. theta energy: -68.677 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: 2, replica: 2 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -1026.058690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.058690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.658690 (E_RNA) where: Base-Base interactions energy: -619.020 where: short stacking energy: -252.634 Base-Backbone interact. energy: -0.767 local terms energy: -283.872277 where: bonds (distance) C4'-P energy: -48.209 bonds (distance) P-C4' energy: -56.805 flat angles C4'-P-C4' energy: -56.484 flat angles P-C4'-P energy: -47.431 tors. eta vs tors. theta energy: -74.943 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: 3, replica: 3 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -995.062164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.062164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.662164 (E_RNA) where: Base-Base interactions energy: -604.419 where: short stacking energy: -246.275 Base-Backbone interact. energy: 1.842 local terms energy: -270.085405 where: bonds (distance) C4'-P energy: -50.333 bonds (distance) P-C4' energy: -56.532 flat angles C4'-P-C4' energy: -57.923 flat angles P-C4'-P energy: -35.889 tors. eta vs tors. theta energy: -69.409 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: 4, replica: 4 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -966.853906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.853906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.453906 (E_RNA) where: Base-Base interactions energy: -594.085 where: short stacking energy: -248.014 Base-Backbone interact. energy: -0.950 local terms energy: -249.419162 where: bonds (distance) C4'-P energy: -42.260 bonds (distance) P-C4' energy: -51.551 flat angles C4'-P-C4' energy: -49.637 flat angles P-C4'-P energy: -35.807 tors. eta vs tors. theta energy: -70.163 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: 5, replica: 7 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -903.668906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.668906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.268906 (E_RNA) where: Base-Base interactions energy: -533.470 where: short stacking energy: -217.075 Base-Backbone interact. energy: 0.494 local terms energy: -248.292647 where: bonds (distance) C4'-P energy: -52.134 bonds (distance) P-C4' energy: -40.983 flat angles C4'-P-C4' energy: -56.571 flat angles P-C4'-P energy: -38.197 tors. eta vs tors. theta energy: -60.409 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: 6, replica: 5 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -870.678262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.678262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.278262 (E_RNA) where: Base-Base interactions energy: -501.554 where: short stacking energy: -212.035 Base-Backbone interact. energy: -0.495 local terms energy: -246.228975 where: bonds (distance) C4'-P energy: -49.858 bonds (distance) P-C4' energy: -57.926 flat angles C4'-P-C4' energy: -52.282 flat angles P-C4'-P energy: -38.854 tors. eta vs tors. theta energy: -47.309 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: 7, replica: 8 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -852.611723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.611723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.011723 (E_RNA) where: Base-Base interactions energy: -490.888 where: short stacking energy: -206.890 Base-Backbone interact. energy: 2.079 local terms energy: -243.202798 where: bonds (distance) C4'-P energy: -49.278 bonds (distance) P-C4' energy: -49.419 flat angles C4'-P-C4' energy: -48.042 flat angles P-C4'-P energy: -37.442 tors. eta vs tors. theta energy: -59.021 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: 9 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -733.940827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.940827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.940827 (E_RNA) where: Base-Base interactions energy: -416.311 where: short stacking energy: -191.227 Base-Backbone interact. energy: 2.185 local terms energy: -202.814475 where: bonds (distance) C4'-P energy: -35.908 bonds (distance) P-C4' energy: -34.127 flat angles C4'-P-C4' energy: -47.667 flat angles P-C4'-P energy: -30.646 tors. eta vs tors. theta energy: -54.467 Dist. restrs. and SS energy: -117.000 (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: 477 Temperature: 1.300000 Total energy: -704.651863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.651863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.251863 (E_RNA) where: Base-Base interactions energy: -381.922 where: short stacking energy: -155.720 Base-Backbone interact. energy: -0.443 local terms energy: -199.887277 where: bonds (distance) C4'-P energy: -45.468 bonds (distance) P-C4' energy: -45.040 flat angles C4'-P-C4' energy: -47.897 flat angles P-C4'-P energy: -29.243 tors. eta vs tors. theta energy: -32.239 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: 10, replica: 1 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -661.767365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.767365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.967365 (E_RNA) where: Base-Base interactions energy: -348.023 where: short stacking energy: -127.098 Base-Backbone interact. energy: 0.622 local terms energy: -195.566568 where: bonds (distance) C4'-P energy: -45.275 bonds (distance) P-C4' energy: -44.618 flat angles C4'-P-C4' energy: -43.231 flat angles P-C4'-P energy: -32.520 tors. eta vs tors. theta energy: -29.922 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: 1, replica: 10 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -1079.982814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.982814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.382814 (E_RNA) where: Base-Base interactions energy: -678.460 where: short stacking energy: -269.366 Base-Backbone interact. energy: -0.707 local terms energy: -280.215611 where: bonds (distance) C4'-P energy: -57.177 bonds (distance) P-C4' energy: -53.200 flat angles C4'-P-C4' energy: -58.619 flat angles P-C4'-P energy: -36.579 tors. eta vs tors. theta energy: -74.641 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: 2, replica: 2 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -1030.171132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.171132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.771132 (E_RNA) where: Base-Base interactions energy: -600.372 where: short stacking energy: -243.905 Base-Backbone interact. energy: -1.641 local terms energy: -305.758636 where: bonds (distance) C4'-P energy: -57.382 bonds (distance) P-C4' energy: -53.850 flat angles C4'-P-C4' energy: -66.417 flat angles P-C4'-P energy: -48.952 tors. eta vs tors. theta energy: -79.157 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: 3, replica: 3 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -1002.282824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.282824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.482824 (E_RNA) where: Base-Base interactions energy: -621.909 where: short stacking energy: -225.561 Base-Backbone interact. energy: -0.692 local terms energy: -260.881319 where: bonds (distance) C4'-P energy: -49.203 bonds (distance) P-C4' energy: -48.854 flat angles C4'-P-C4' energy: -59.086 flat angles P-C4'-P energy: -37.452 tors. eta vs tors. theta energy: -66.287 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: 4, replica: 4 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -967.647452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.647452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.047452 (E_RNA) where: Base-Base interactions energy: -586.571 where: short stacking energy: -234.296 Base-Backbone interact. energy: 1.065 local terms energy: -261.540620 where: bonds (distance) C4'-P energy: -53.691 bonds (distance) P-C4' energy: -55.104 flat angles C4'-P-C4' energy: -57.517 flat angles P-C4'-P energy: -31.278 tors. eta vs tors. theta energy: -63.950 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: 5, replica: 7 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -908.773274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.773274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.173274 (E_RNA) where: Base-Base interactions energy: -537.424 where: short stacking energy: -226.647 Base-Backbone interact. energy: -0.430 local terms energy: -250.319126 where: bonds (distance) C4'-P energy: -42.506 bonds (distance) P-C4' energy: -58.140 flat angles C4'-P-C4' energy: -54.042 flat angles P-C4'-P energy: -26.626 tors. eta vs tors. theta energy: -69.005 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: 6, replica: 5 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -835.646986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.646986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.246986 (E_RNA) where: Base-Base interactions energy: -485.281 where: short stacking energy: -192.875 Base-Backbone interact. energy: 0.301 local terms energy: -228.266612 where: bonds (distance) C4'-P energy: -43.315 bonds (distance) P-C4' energy: -49.809 flat angles C4'-P-C4' energy: -52.293 flat angles P-C4'-P energy: -32.367 tors. eta vs tors. theta energy: -50.482 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: 7, replica: 8 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -840.070983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.070983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.070983 (E_RNA) where: Base-Base interactions energy: -492.138 where: short stacking energy: -210.562 Base-Backbone interact. energy: 1.300 local terms energy: -232.233051 where: bonds (distance) C4'-P energy: -39.735 bonds (distance) P-C4' energy: -50.187 flat angles C4'-P-C4' energy: -48.267 flat angles P-C4'-P energy: -30.237 tors. eta vs tors. theta energy: -63.806 Dist. restrs. and SS energy: -117.000 (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: 478 Temperature: 1.250000 Total energy: -735.954922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.954922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.354922 (E_RNA) where: Base-Base interactions energy: -417.232 where: short stacking energy: -173.238 Base-Backbone interact. energy: 0.265 local terms energy: -198.388106 where: bonds (distance) C4'-P energy: -49.812 bonds (distance) P-C4' energy: -41.315 flat angles C4'-P-C4' energy: -52.750 flat angles P-C4'-P energy: -15.354 tors. eta vs tors. theta energy: -39.156 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: 9, replica: 6 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -672.051625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.051625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.251625 (E_RNA) where: Base-Base interactions energy: -366.802 where: short stacking energy: -153.956 Base-Backbone interact. energy: 0.895 local terms energy: -187.343998 where: bonds (distance) C4'-P energy: -51.269 bonds (distance) P-C4' energy: -46.278 flat angles C4'-P-C4' energy: -39.750 flat angles P-C4'-P energy: -17.380 tors. eta vs tors. theta energy: -32.668 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: 10, replica: 1 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -648.876872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.876872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.076872 (E_RNA) where: Base-Base interactions energy: -352.382 where: short stacking energy: -148.126 Base-Backbone interact. energy: -1.078 local terms energy: -185.617159 where: bonds (distance) C4'-P energy: -56.411 bonds (distance) P-C4' energy: -40.508 flat angles C4'-P-C4' energy: -40.309 flat angles P-C4'-P energy: -34.302 tors. eta vs tors. theta energy: -14.087 Dist. restrs. and SS energy: -109.800 (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: 479 Temperature: 0.900000 Total energy: -1083.816251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.816251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.416251 (E_RNA) where: Base-Base interactions energy: -667.531 where: short stacking energy: -268.000 Base-Backbone interact. energy: 0.268 local terms energy: -294.154147 where: bonds (distance) C4'-P energy: -46.721 bonds (distance) P-C4' energy: -61.605 flat angles C4'-P-C4' energy: -67.126 flat angles P-C4'-P energy: -46.781 tors. eta vs tors. theta energy: -71.922 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: 2, replica: 2 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -1010.789572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.789572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.189572 (E_RNA) where: Base-Base interactions energy: -608.096 where: short stacking energy: -251.601 Base-Backbone interact. energy: -1.614 local terms energy: -280.480118 where: bonds (distance) C4'-P energy: -51.084 bonds (distance) P-C4' energy: -51.791 flat angles C4'-P-C4' energy: -66.847 flat angles P-C4'-P energy: -37.995 tors. eta vs tors. theta energy: -72.764 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: 3, replica: 3 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -1014.081392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.081392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.481392 (E_RNA) where: Base-Base interactions energy: -619.103 where: short stacking energy: -234.589 Base-Backbone interact. energy: -2.257 local terms energy: -272.121460 where: bonds (distance) C4'-P energy: -46.860 bonds (distance) P-C4' energy: -56.689 flat angles C4'-P-C4' energy: -64.260 flat angles P-C4'-P energy: -37.019 tors. eta vs tors. theta energy: -67.294 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: 4, replica: 4 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -979.744031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.744031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.144031 (E_RNA) where: Base-Base interactions energy: -594.240 where: short stacking energy: -241.158 Base-Backbone interact. energy: 2.232 local terms energy: -267.136204 where: bonds (distance) C4'-P energy: -47.760 bonds (distance) P-C4' energy: -56.031 flat angles C4'-P-C4' energy: -54.895 flat angles P-C4'-P energy: -35.672 tors. eta vs tors. theta energy: -72.778 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: 5, replica: 7 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -900.361317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.361317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.961317 (E_RNA) where: Base-Base interactions energy: -540.064 where: short stacking energy: -225.037 Base-Backbone interact. energy: 6.799 local terms energy: -244.695551 where: bonds (distance) C4'-P energy: -47.512 bonds (distance) P-C4' energy: -51.719 flat angles C4'-P-C4' energy: -51.170 flat angles P-C4'-P energy: -32.826 tors. eta vs tors. theta energy: -61.469 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: 6, replica: 8 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -889.937952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.937952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.537952 (E_RNA) where: Base-Base interactions energy: -526.662 where: short stacking energy: -214.501 Base-Backbone interact. energy: -0.759 local terms energy: -240.117247 where: bonds (distance) C4'-P energy: -48.458 bonds (distance) P-C4' energy: -51.186 flat angles C4'-P-C4' energy: -52.360 flat angles P-C4'-P energy: -33.414 tors. eta vs tors. theta energy: -54.699 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: 7, replica: 5 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -842.379623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.379623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.379623 (E_RNA) where: Base-Base interactions energy: -498.146 where: short stacking energy: -199.165 Base-Backbone interact. energy: -0.568 local terms energy: -226.665055 where: bonds (distance) C4'-P energy: -39.124 bonds (distance) P-C4' energy: -45.825 flat angles C4'-P-C4' energy: -50.969 flat angles P-C4'-P energy: -37.140 tors. eta vs tors. theta energy: -53.607 Dist. restrs. and SS energy: -117.000 (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: 479 Temperature: 1.250000 Total energy: -752.004324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.004324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.404324 (E_RNA) where: Base-Base interactions energy: -415.704 where: short stacking energy: -153.709 Base-Backbone interact. energy: 3.286 local terms energy: -218.986015 where: bonds (distance) C4'-P energy: -51.105 bonds (distance) P-C4' energy: -47.428 flat angles C4'-P-C4' energy: -41.017 flat angles P-C4'-P energy: -36.766 tors. eta vs tors. theta energy: -42.669 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: 9, replica: 6 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -685.552341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.552341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.152341 (E_RNA) where: Base-Base interactions energy: -368.627 where: short stacking energy: -146.495 Base-Backbone interact. energy: 3.579 local terms energy: -198.104425 where: bonds (distance) C4'-P energy: -46.705 bonds (distance) P-C4' energy: -54.768 flat angles C4'-P-C4' energy: -39.528 flat angles P-C4'-P energy: -33.361 tors. eta vs tors. theta energy: -23.743 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: 10, replica: 1 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -671.230111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.230111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.230111 (E_RNA) where: Base-Base interactions energy: -349.984 where: short stacking energy: -126.520 Base-Backbone interact. energy: 0.659 local terms energy: -204.905055 where: bonds (distance) C4'-P energy: -49.348 bonds (distance) P-C4' energy: -50.575 flat angles C4'-P-C4' energy: -45.066 flat angles P-C4'-P energy: -35.481 tors. eta vs tors. theta energy: -24.435 Dist. restrs. and SS energy: -117.000 (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: 480 Temperature: 0.900000 Total energy: -1087.356903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.356903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.756903 (E_RNA) where: Base-Base interactions energy: -683.897 where: short stacking energy: -270.482 Base-Backbone interact. energy: -3.038 local terms energy: -279.822358 where: bonds (distance) C4'-P energy: -56.251 bonds (distance) P-C4' energy: -52.957 flat angles C4'-P-C4' energy: -58.957 flat angles P-C4'-P energy: -40.459 tors. eta vs tors. theta energy: -71.199 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: 2, replica: 2 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -1023.073342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.073342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.673342 (E_RNA) where: Base-Base interactions energy: -615.270 where: short stacking energy: -252.940 Base-Backbone interact. energy: -2.058 local terms energy: -283.345282 where: bonds (distance) C4'-P energy: -49.772 bonds (distance) P-C4' energy: -48.262 flat angles C4'-P-C4' energy: -63.840 flat angles P-C4'-P energy: -44.670 tors. eta vs tors. theta energy: -76.802 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: 3, replica: 3 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -1020.994565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.994565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.394565 (E_RNA) where: Base-Base interactions energy: -628.219 where: short stacking energy: -239.981 Base-Backbone interact. energy: -1.905 local terms energy: -270.269707 where: bonds (distance) C4'-P energy: -51.630 bonds (distance) P-C4' energy: -53.222 flat angles C4'-P-C4' energy: -58.892 flat angles P-C4'-P energy: -38.797 tors. eta vs tors. theta energy: -67.728 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: 4, replica: 4 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -949.924723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.924723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.524723 (E_RNA) where: Base-Base interactions energy: -570.519 where: short stacking energy: -255.153 Base-Backbone interact. energy: -1.092 local terms energy: -255.914111 where: bonds (distance) C4'-P energy: -55.927 bonds (distance) P-C4' energy: -47.559 flat angles C4'-P-C4' energy: -54.725 flat angles P-C4'-P energy: -33.926 tors. eta vs tors. theta energy: -63.777 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: 5, replica: 7 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -889.232106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.232106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.632106 (E_RNA) where: Base-Base interactions energy: -523.648 where: short stacking energy: -209.806 Base-Backbone interact. energy: -0.890 local terms energy: -244.094366 where: bonds (distance) C4'-P energy: -55.285 bonds (distance) P-C4' energy: -59.152 flat angles C4'-P-C4' energy: -50.538 flat angles P-C4'-P energy: -32.737 tors. eta vs tors. theta energy: -46.382 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: 6, replica: 8 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -851.893411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.893411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.093411 (E_RNA) where: Base-Base interactions energy: -500.249 where: short stacking energy: -204.865 Base-Backbone interact. energy: -0.655 local terms energy: -232.189122 where: bonds (distance) C4'-P energy: -34.848 bonds (distance) P-C4' energy: -47.883 flat angles C4'-P-C4' energy: -59.997 flat angles P-C4'-P energy: -32.010 tors. eta vs tors. theta energy: -57.452 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: 5 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -839.406839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.406839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.006839 (E_RNA) where: Base-Base interactions energy: -490.544 where: short stacking energy: -206.516 Base-Backbone interact. energy: -0.382 local terms energy: -226.081435 where: bonds (distance) C4'-P energy: -42.448 bonds (distance) P-C4' energy: -47.419 flat angles C4'-P-C4' energy: -52.282 flat angles P-C4'-P energy: -35.469 tors. eta vs tors. theta energy: -48.463 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: 8, replica: 9 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -719.374168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.374168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.574168 (E_RNA) where: Base-Base interactions energy: -391.427 where: short stacking energy: -166.698 Base-Backbone interact. energy: -1.565 local terms energy: -207.581798 where: bonds (distance) C4'-P energy: -41.793 bonds (distance) P-C4' energy: -53.067 flat angles C4'-P-C4' energy: -47.021 flat angles P-C4'-P energy: -33.615 tors. eta vs tors. theta energy: -32.086 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: 9, replica: 6 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -709.003164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.003164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.203164 (E_RNA) where: Base-Base interactions energy: -392.896 where: short stacking energy: -161.997 Base-Backbone interact. energy: -4.149 local terms energy: -193.158078 where: bonds (distance) C4'-P energy: -22.140 bonds (distance) P-C4' energy: -54.731 flat angles C4'-P-C4' energy: -48.110 flat angles P-C4'-P energy: -35.630 tors. eta vs tors. theta energy: -32.548 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: 10, replica: 1 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -663.872372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.872372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.272372 (E_RNA) where: Base-Base interactions energy: -353.973 where: short stacking energy: -140.690 Base-Backbone interact. energy: -0.738 local terms energy: -188.560958 where: bonds (distance) C4'-P energy: -49.521 bonds (distance) P-C4' energy: -46.914 flat angles C4'-P-C4' energy: -45.569 flat angles P-C4'-P energy: -19.579 tors. eta vs tors. theta energy: -26.977 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: 1, replica: 10 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -1077.217163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.217163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.817163 (E_RNA) where: Base-Base interactions energy: -681.626 where: short stacking energy: -262.392 Base-Backbone interact. energy: 2.262 local terms energy: -275.452302 where: bonds (distance) C4'-P energy: -50.772 bonds (distance) P-C4' energy: -54.310 flat angles C4'-P-C4' energy: -60.156 flat angles P-C4'-P energy: -39.439 tors. eta vs tors. theta energy: -70.775 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: 2, replica: 2 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -1026.110902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.110902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.710902 (E_RNA) where: Base-Base interactions energy: -619.412 where: short stacking energy: -258.882 Base-Backbone interact. energy: -1.642 local terms energy: -282.656240 where: bonds (distance) C4'-P energy: -50.560 bonds (distance) P-C4' energy: -59.394 flat angles C4'-P-C4' energy: -61.638 flat angles P-C4'-P energy: -32.612 tors. eta vs tors. theta energy: -78.452 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: 3, replica: 3 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -977.192568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.192568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.392568 (E_RNA) where: Base-Base interactions energy: -595.379 where: short stacking energy: -236.920 Base-Backbone interact. energy: -1.864 local terms energy: -261.149942 where: bonds (distance) C4'-P energy: -53.239 bonds (distance) P-C4' energy: -43.747 flat angles C4'-P-C4' energy: -59.410 flat angles P-C4'-P energy: -37.767 tors. eta vs tors. theta energy: -66.988 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: 4, replica: 4 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -975.861194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.861194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.461194 (E_RNA) where: Base-Base interactions energy: -589.476 where: short stacking energy: -244.624 Base-Backbone interact. energy: 2.383 local terms energy: -266.367684 where: bonds (distance) C4'-P energy: -37.375 bonds (distance) P-C4' energy: -61.210 flat angles C4'-P-C4' energy: -57.788 flat angles P-C4'-P energy: -41.413 tors. eta vs tors. theta energy: -68.582 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: 5, replica: 7 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -894.188621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.188621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.588621 (E_RNA) where: Base-Base interactions energy: -512.994 where: short stacking energy: -213.620 Base-Backbone interact. energy: 1.329 local terms energy: -261.923287 where: bonds (distance) C4'-P energy: -52.802 bonds (distance) P-C4' energy: -57.172 flat angles C4'-P-C4' energy: -58.045 flat angles P-C4'-P energy: -35.792 tors. eta vs tors. theta energy: -58.112 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: 6, replica: 5 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -891.017233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.017233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.417233 (E_RNA) where: Base-Base interactions energy: -532.156 where: short stacking energy: -222.079 Base-Backbone interact. energy: -3.259 local terms energy: -235.002010 where: bonds (distance) C4'-P energy: -45.564 bonds (distance) P-C4' energy: -46.053 flat angles C4'-P-C4' energy: -49.545 flat angles P-C4'-P energy: -32.213 tors. eta vs tors. theta energy: -61.626 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: 7, replica: 8 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -822.022773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.022773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.422773 (E_RNA) where: Base-Base interactions energy: -477.379 where: short stacking energy: -207.272 Base-Backbone interact. energy: 0.055 local terms energy: -224.098587 where: bonds (distance) C4'-P energy: -43.500 bonds (distance) P-C4' energy: -47.042 flat angles C4'-P-C4' energy: -46.419 flat angles P-C4'-P energy: -33.692 tors. eta vs tors. theta energy: -53.446 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: 6 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -704.001088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.001088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.401088 (E_RNA) where: Base-Base interactions energy: -383.195 where: short stacking energy: -157.956 Base-Backbone interact. energy: -1.257 local terms energy: -198.948970 where: bonds (distance) C4'-P energy: -39.518 bonds (distance) P-C4' energy: -41.231 flat angles C4'-P-C4' energy: -52.081 flat angles P-C4'-P energy: -35.471 tors. eta vs tors. theta energy: -30.649 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: 9, replica: 9 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -672.127788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.127788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.527788 (E_RNA) where: Base-Base interactions energy: -369.055 where: short stacking energy: -144.491 Base-Backbone interact. energy: -0.397 local terms energy: -182.075290 where: bonds (distance) C4'-P energy: -34.646 bonds (distance) P-C4' energy: -58.440 flat angles C4'-P-C4' energy: -44.463 flat angles P-C4'-P energy: -23.514 tors. eta vs tors. theta energy: -21.011 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: 10, replica: 1 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -674.824473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.824473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.624473 (E_RNA) where: Base-Base interactions energy: -383.860 where: short stacking energy: -161.361 Base-Backbone interact. energy: -1.273 local terms energy: -174.491469 where: bonds (distance) C4'-P energy: -38.236 bonds (distance) P-C4' energy: -39.716 flat angles C4'-P-C4' energy: -38.995 flat angles P-C4'-P energy: -28.108 tors. eta vs tors. theta energy: -29.437 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: 10 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -1074.530235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.530235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.130235 (E_RNA) where: Base-Base interactions energy: -680.787 where: short stacking energy: -276.553 Base-Backbone interact. energy: -0.943 local terms energy: -270.400185 where: bonds (distance) C4'-P energy: -48.680 bonds (distance) P-C4' energy: -48.101 flat angles C4'-P-C4' energy: -54.457 flat angles P-C4'-P energy: -48.495 tors. eta vs tors. theta energy: -70.668 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: 2, replica: 2 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -1005.565155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.565155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.765155 (E_RNA) where: Base-Base interactions energy: -598.188 where: short stacking energy: -250.330 Base-Backbone interact. energy: -1.605 local terms energy: -286.972055 where: bonds (distance) C4'-P energy: -55.509 bonds (distance) P-C4' energy: -58.397 flat angles C4'-P-C4' energy: -58.481 flat angles P-C4'-P energy: -39.699 tors. eta vs tors. theta energy: -74.886 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: 3, replica: 4 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -980.408581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.408581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.008581 (E_RNA) where: Base-Base interactions energy: -590.717 where: short stacking energy: -235.238 Base-Backbone interact. energy: 0.352 local terms energy: -267.643475 where: bonds (distance) C4'-P energy: -55.109 bonds (distance) P-C4' energy: -48.992 flat angles C4'-P-C4' energy: -56.736 flat angles P-C4'-P energy: -41.807 tors. eta vs tors. theta energy: -65.000 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: 4, replica: 3 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -971.692244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.692244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.292244 (E_RNA) where: Base-Base interactions energy: -582.181 where: short stacking energy: -235.179 Base-Backbone interact. energy: -2.332 local terms energy: -264.779736 where: bonds (distance) C4'-P energy: -41.395 bonds (distance) P-C4' energy: -45.394 flat angles C4'-P-C4' energy: -67.830 flat angles P-C4'-P energy: -37.847 tors. eta vs tors. theta energy: -72.313 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: 5, replica: 7 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -909.571327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.571327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.971327 (E_RNA) where: Base-Base interactions energy: -533.406 where: short stacking energy: -213.722 Base-Backbone interact. energy: -0.307 local terms energy: -255.257648 where: bonds (distance) C4'-P energy: -51.994 bonds (distance) P-C4' energy: -58.493 flat angles C4'-P-C4' energy: -54.763 flat angles P-C4'-P energy: -33.745 tors. eta vs tors. theta energy: -56.263 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: 6, replica: 5 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -884.450260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.450260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.050260 (E_RNA) where: Base-Base interactions energy: -516.728 where: short stacking energy: -192.700 Base-Backbone interact. energy: -1.287 local terms energy: -253.035146 where: bonds (distance) C4'-P energy: -42.707 bonds (distance) P-C4' energy: -55.465 flat angles C4'-P-C4' energy: -58.204 flat angles P-C4'-P energy: -45.150 tors. eta vs tors. theta energy: -51.508 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: 7, replica: 8 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -835.862371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.862371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.062371 (E_RNA) where: Base-Base interactions energy: -469.344 where: short stacking energy: -208.837 Base-Backbone interact. energy: -0.749 local terms energy: -246.969795 where: bonds (distance) C4'-P energy: -42.469 bonds (distance) P-C4' energy: -50.901 flat angles C4'-P-C4' energy: -55.916 flat angles P-C4'-P energy: -36.272 tors. eta vs tors. theta energy: -61.412 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: 6 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -725.903683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.903683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.703683 (E_RNA) where: Base-Base interactions energy: -396.150 where: short stacking energy: -165.706 Base-Backbone interact. energy: -0.314 local terms energy: -214.239873 where: bonds (distance) C4'-P energy: -47.294 bonds (distance) P-C4' energy: -52.659 flat angles C4'-P-C4' energy: -46.037 flat angles P-C4'-P energy: -27.157 tors. eta vs tors. theta energy: -41.093 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: 1 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -683.053433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.053433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.453433 (E_RNA) where: Base-Base interactions energy: -377.273 where: short stacking energy: -152.530 Base-Backbone interact. energy: -0.718 local terms energy: -184.462556 where: bonds (distance) C4'-P energy: -46.027 bonds (distance) P-C4' energy: -54.807 flat angles C4'-P-C4' energy: -35.825 flat angles P-C4'-P energy: -27.958 tors. eta vs tors. theta energy: -19.846 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: 10, replica: 9 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -674.092484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.092484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.292484 (E_RNA) where: Base-Base interactions energy: -381.917 where: short stacking energy: -152.960 Base-Backbone interact. energy: 0.164 local terms energy: -173.539226 where: bonds (distance) C4'-P energy: -38.113 bonds (distance) P-C4' energy: -45.275 flat angles C4'-P-C4' energy: -37.064 flat angles P-C4'-P energy: -27.286 tors. eta vs tors. theta energy: -25.801 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: 1, replica: 10 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -1081.170106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.170106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.770106 (E_RNA) where: Base-Base interactions energy: -687.990 where: short stacking energy: -267.129 Base-Backbone interact. energy: -1.058 local terms energy: -269.722564 where: bonds (distance) C4'-P energy: -53.569 bonds (distance) P-C4' energy: -49.869 flat angles C4'-P-C4' energy: -58.145 flat angles P-C4'-P energy: -44.495 tors. eta vs tors. theta energy: -63.643 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: 2, replica: 2 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -1017.423812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.423812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.023812 (E_RNA) where: Base-Base interactions energy: -604.878 where: short stacking energy: -272.643 Base-Backbone interact. energy: -0.821 local terms energy: -289.325241 where: bonds (distance) C4'-P energy: -56.043 bonds (distance) P-C4' energy: -51.458 flat angles C4'-P-C4' energy: -63.345 flat angles P-C4'-P energy: -35.112 tors. eta vs tors. theta energy: -83.368 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: 3, replica: 4 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -985.871669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.871669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.271669 (E_RNA) where: Base-Base interactions energy: -599.337 where: short stacking energy: -239.072 Base-Backbone interact. energy: 2.458 local terms energy: -268.392799 where: bonds (distance) C4'-P energy: -53.101 bonds (distance) P-C4' energy: -52.002 flat angles C4'-P-C4' energy: -58.242 flat angles P-C4'-P energy: -38.959 tors. eta vs tors. theta energy: -66.089 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: 4, replica: 3 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -955.218571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.218571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.818571 (E_RNA) where: Base-Base interactions energy: -570.410 where: short stacking energy: -239.705 Base-Backbone interact. energy: -0.443 local terms energy: -261.965034 where: bonds (distance) C4'-P energy: -41.910 bonds (distance) P-C4' energy: -52.520 flat angles C4'-P-C4' energy: -53.518 flat angles P-C4'-P energy: -38.496 tors. eta vs tors. theta energy: -75.521 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: 5, replica: 7 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -898.843881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.843881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.843881 (E_RNA) where: Base-Base interactions energy: -518.848 where: short stacking energy: -204.651 Base-Backbone interact. energy: 1.352 local terms energy: -264.348031 where: bonds (distance) C4'-P energy: -53.950 bonds (distance) P-C4' energy: -57.728 flat angles C4'-P-C4' energy: -58.054 flat angles P-C4'-P energy: -37.411 tors. eta vs tors. theta energy: -57.206 Dist. restrs. and SS energy: -117.000 (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: 483 Temperature: 1.150000 Total energy: -887.974675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.974675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.374675 (E_RNA) where: Base-Base interactions energy: -525.484 where: short stacking energy: -222.533 Base-Backbone interact. energy: -0.250 local terms energy: -241.640028 where: bonds (distance) C4'-P energy: -37.832 bonds (distance) P-C4' energy: -49.947 flat angles C4'-P-C4' energy: -51.494 flat angles P-C4'-P energy: -38.483 tors. eta vs tors. theta energy: -63.883 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: 7, replica: 8 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -839.626274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.626274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.426274 (E_RNA) where: Base-Base interactions energy: -493.849 where: short stacking energy: -199.360 Base-Backbone interact. energy: -1.102 local terms energy: -229.475372 where: bonds (distance) C4'-P energy: -39.039 bonds (distance) P-C4' energy: -51.198 flat angles C4'-P-C4' energy: -56.383 flat angles P-C4'-P energy: -37.383 tors. eta vs tors. theta energy: -45.472 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: 8, replica: 6 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -759.595237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.595237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.995237 (E_RNA) where: Base-Base interactions energy: -413.468 where: short stacking energy: -173.946 Base-Backbone interact. energy: -0.443 local terms energy: -225.083897 where: bonds (distance) C4'-P energy: -51.705 bonds (distance) P-C4' energy: -45.650 flat angles C4'-P-C4' energy: -54.187 flat angles P-C4'-P energy: -34.598 tors. eta vs tors. theta energy: -38.943 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: 9, replica: 1 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -711.492792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.492792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.892792 (E_RNA) where: Base-Base interactions energy: -398.999 where: short stacking energy: -165.287 Base-Backbone interact. energy: -1.004 local terms energy: -190.889962 where: bonds (distance) C4'-P energy: -39.987 bonds (distance) P-C4' energy: -49.379 flat angles C4'-P-C4' energy: -45.519 flat angles P-C4'-P energy: -29.031 tors. eta vs tors. theta energy: -26.973 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: 10, replica: 9 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -653.229163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.229163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.229163 (E_RNA) where: Base-Base interactions energy: -358.585 where: short stacking energy: -141.708 Base-Backbone interact. energy: 0.145 local terms energy: -177.789647 where: bonds (distance) C4'-P energy: -37.324 bonds (distance) P-C4' energy: -42.304 flat angles C4'-P-C4' energy: -45.790 flat angles P-C4'-P energy: -26.445 tors. eta vs tors. theta energy: -25.925 Dist. restrs. and SS energy: -117.000 (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: 484 Temperature: 0.900000 Total energy: -1075.042880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.042880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.442880 (E_RNA) where: Base-Base interactions energy: -670.792 where: short stacking energy: -254.880 Base-Backbone interact. energy: -1.362 local terms energy: -282.288495 where: bonds (distance) C4'-P energy: -52.212 bonds (distance) P-C4' energy: -54.670 flat angles C4'-P-C4' energy: -65.588 flat angles P-C4'-P energy: -41.917 tors. eta vs tors. theta energy: -67.901 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: 2, replica: 2 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -1019.648688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.648688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.248688 (E_RNA) where: Base-Base interactions energy: -627.985 where: short stacking energy: -249.580 Base-Backbone interact. energy: -0.685 local terms energy: -268.578447 where: bonds (distance) C4'-P energy: -58.268 bonds (distance) P-C4' energy: -38.416 flat angles C4'-P-C4' energy: -58.873 flat angles P-C4'-P energy: -37.103 tors. eta vs tors. theta energy: -75.919 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: 3, replica: 3 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -991.693071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.693071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.893071 (E_RNA) where: Base-Base interactions energy: -589.538 where: short stacking energy: -239.594 Base-Backbone interact. energy: -2.155 local terms energy: -281.199721 where: bonds (distance) C4'-P energy: -60.438 bonds (distance) P-C4' energy: -52.895 flat angles C4'-P-C4' energy: -54.217 flat angles P-C4'-P energy: -48.424 tors. eta vs tors. theta energy: -65.225 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: 4, replica: 4 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -948.379574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.379574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.779574 (E_RNA) where: Base-Base interactions energy: -565.800 where: short stacking energy: -236.356 Base-Backbone interact. energy: -0.814 local terms energy: -261.165745 where: bonds (distance) C4'-P energy: -45.708 bonds (distance) P-C4' energy: -53.823 flat angles C4'-P-C4' energy: -54.897 flat angles P-C4'-P energy: -37.716 tors. eta vs tors. theta energy: -69.023 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: 5, replica: 5 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -930.964724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.964724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.364724 (E_RNA) where: Base-Base interactions energy: -557.212 where: short stacking energy: -238.017 Base-Backbone interact. energy: -0.909 local terms energy: -252.243406 where: bonds (distance) C4'-P energy: -47.902 bonds (distance) P-C4' energy: -44.155 flat angles C4'-P-C4' energy: -55.936 flat angles P-C4'-P energy: -37.180 tors. eta vs tors. theta energy: -67.070 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: 6, replica: 7 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -882.691606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.691606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.291606 (E_RNA) where: Base-Base interactions energy: -524.753 where: short stacking energy: -214.790 Base-Backbone interact. energy: -0.466 local terms energy: -235.072308 where: bonds (distance) C4'-P energy: -41.593 bonds (distance) P-C4' energy: -44.049 flat angles C4'-P-C4' energy: -48.295 flat angles P-C4'-P energy: -34.049 tors. eta vs tors. theta energy: -67.085 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: 7, replica: 8 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -860.076628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.076628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.276628 (E_RNA) where: Base-Base interactions energy: -504.006 where: short stacking energy: -207.444 Base-Backbone interact. energy: -1.608 local terms energy: -235.662318 where: bonds (distance) C4'-P energy: -53.005 bonds (distance) P-C4' energy: -50.127 flat angles C4'-P-C4' energy: -46.524 flat angles P-C4'-P energy: -33.302 tors. eta vs tors. theta energy: -52.704 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: 6 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -748.497260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.497260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.497260 (E_RNA) where: Base-Base interactions energy: -408.327 where: short stacking energy: -153.231 Base-Backbone interact. energy: -0.808 local terms energy: -222.361801 where: bonds (distance) C4'-P energy: -54.012 bonds (distance) P-C4' energy: -48.008 flat angles C4'-P-C4' energy: -49.336 flat angles P-C4'-P energy: -39.995 tors. eta vs tors. theta energy: -31.011 Dist. restrs. and SS energy: -117.000 (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: 484 Temperature: 1.300000 Total energy: -707.282364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.282364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.482364 (E_RNA) where: Base-Base interactions energy: -391.581 where: short stacking energy: -166.878 Base-Backbone interact. energy: -1.827 local terms energy: -195.074554 where: bonds (distance) C4'-P energy: -36.685 bonds (distance) P-C4' energy: -54.685 flat angles C4'-P-C4' energy: -48.011 flat angles P-C4'-P energy: -33.562 tors. eta vs tors. theta energy: -22.131 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: 10, replica: 9 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -669.648186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.648186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.048186 (E_RNA) where: Base-Base interactions energy: -356.804 where: short stacking energy: -142.983 Base-Backbone interact. energy: 0.220 local terms energy: -192.463596 where: bonds (distance) C4'-P energy: -44.312 bonds (distance) P-C4' energy: -46.517 flat angles C4'-P-C4' energy: -47.151 flat angles P-C4'-P energy: -30.513 tors. eta vs tors. theta energy: -23.970 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: 1, replica: 10 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -1081.483477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.483477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.083477 (E_RNA) where: Base-Base interactions energy: -683.117 where: short stacking energy: -270.790 Base-Backbone interact. energy: 0.199 local terms energy: -276.165421 where: bonds (distance) C4'-P energy: -58.021 bonds (distance) P-C4' energy: -55.616 flat angles C4'-P-C4' energy: -52.588 flat angles P-C4'-P energy: -43.247 tors. eta vs tors. theta energy: -66.693 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: 2, replica: 2 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -1028.071312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.071312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.071312 (E_RNA) where: Base-Base interactions energy: -625.645 where: short stacking energy: -264.988 Base-Backbone interact. energy: -1.525 local terms energy: -283.901244 where: bonds (distance) C4'-P energy: -55.691 bonds (distance) P-C4' energy: -52.029 flat angles C4'-P-C4' energy: -65.076 flat angles P-C4'-P energy: -35.189 tors. eta vs tors. theta energy: -75.916 Dist. restrs. and SS energy: -117.000 (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: 485 Temperature: 1.000000 Total energy: -1000.409974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.409974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.609974 (E_RNA) where: Base-Base interactions energy: -602.184 where: short stacking energy: -250.799 Base-Backbone interact. energy: -1.930 local terms energy: -277.495727 where: bonds (distance) C4'-P energy: -54.395 bonds (distance) P-C4' energy: -56.438 flat angles C4'-P-C4' energy: -55.600 flat angles P-C4'-P energy: -37.912 tors. eta vs tors. theta energy: -73.151 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: 4, replica: 5 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -931.412320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.412320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.812320 (E_RNA) where: Base-Base interactions energy: -554.932 where: short stacking energy: -234.940 Base-Backbone interact. energy: 0.987 local terms energy: -256.866732 where: bonds (distance) C4'-P energy: -55.321 bonds (distance) P-C4' energy: -51.933 flat angles C4'-P-C4' energy: -56.171 flat angles P-C4'-P energy: -30.898 tors. eta vs tors. theta energy: -62.543 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: 5, replica: 4 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -920.252164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.252164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.652164 (E_RNA) where: Base-Base interactions energy: -542.792 where: short stacking energy: -221.836 Base-Backbone interact. energy: -0.790 local terms energy: -256.070478 where: bonds (distance) C4'-P energy: -54.282 bonds (distance) P-C4' energy: -46.325 flat angles C4'-P-C4' energy: -58.693 flat angles P-C4'-P energy: -36.509 tors. eta vs tors. theta energy: -60.262 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: 6, replica: 8 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -854.318320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.318320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.918320 (E_RNA) where: Base-Base interactions energy: -486.756 where: short stacking energy: -199.610 Base-Backbone interact. energy: -1.168 local terms energy: -243.993742 where: bonds (distance) C4'-P energy: -43.215 bonds (distance) P-C4' energy: -43.750 flat angles C4'-P-C4' energy: -61.186 flat angles P-C4'-P energy: -41.835 tors. eta vs tors. theta energy: -54.008 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: 7, replica: 7 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -862.726648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.726648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.926648 (E_RNA) where: Base-Base interactions energy: -507.763 where: short stacking energy: -197.274 Base-Backbone interact. energy: -1.239 local terms energy: -234.925385 where: bonds (distance) C4'-P energy: -51.633 bonds (distance) P-C4' energy: -45.706 flat angles C4'-P-C4' energy: -47.867 flat angles P-C4'-P energy: -36.893 tors. eta vs tors. theta energy: -52.827 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: 6 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -750.375315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.375315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.975315 (E_RNA) where: Base-Base interactions energy: -417.674 where: short stacking energy: -164.028 Base-Backbone interact. energy: 1.263 local terms energy: -211.564375 where: bonds (distance) C4'-P energy: -44.441 bonds (distance) P-C4' energy: -45.692 flat angles C4'-P-C4' energy: -46.885 flat angles P-C4'-P energy: -35.203 tors. eta vs tors. theta energy: -39.343 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: 9, replica: 1 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -680.329963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.329963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.929963 (E_RNA) where: Base-Base interactions energy: -367.492 where: short stacking energy: -156.912 Base-Backbone interact. energy: -0.369 local terms energy: -199.069474 where: bonds (distance) C4'-P energy: -42.989 bonds (distance) P-C4' energy: -60.291 flat angles C4'-P-C4' energy: -48.075 flat angles P-C4'-P energy: -23.771 tors. eta vs tors. theta energy: -23.943 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: 10, replica: 9 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -692.467265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.467265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.867265 (E_RNA) where: Base-Base interactions energy: -396.211 where: short stacking energy: -171.416 Base-Backbone interact. energy: -0.657 local terms energy: -175.000038 where: bonds (distance) C4'-P energy: -28.421 bonds (distance) P-C4' energy: -45.609 flat angles C4'-P-C4' energy: -30.375 flat angles P-C4'-P energy: -31.933 tors. eta vs tors. theta energy: -38.661 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: 1, replica: 10 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -1072.863437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.863437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.063437 (E_RNA) where: Base-Base interactions energy: -673.050 where: short stacking energy: -277.311 Base-Backbone interact. energy: -0.211 local terms energy: -280.803025 where: bonds (distance) C4'-P energy: -48.172 bonds (distance) P-C4' energy: -53.715 flat angles C4'-P-C4' energy: -62.073 flat angles P-C4'-P energy: -45.860 tors. eta vs tors. theta energy: -70.984 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: 2, replica: 2 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -1032.919126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.919126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.519126 (E_RNA) where: Base-Base interactions energy: -621.422 where: short stacking energy: -261.857 Base-Backbone interact. energy: -1.195 local terms energy: -287.901936 where: bonds (distance) C4'-P energy: -53.991 bonds (distance) P-C4' energy: -59.887 flat angles C4'-P-C4' energy: -55.109 flat angles P-C4'-P energy: -40.958 tors. eta vs tors. theta energy: -77.955 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: 3, replica: 3 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -982.122803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.122803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.322803 (E_RNA) where: Base-Base interactions energy: -594.077 where: short stacking energy: -245.299 Base-Backbone interact. energy: 0.379 local terms energy: -269.624719 where: bonds (distance) C4'-P energy: -50.041 bonds (distance) P-C4' energy: -51.643 flat angles C4'-P-C4' energy: -61.478 flat angles P-C4'-P energy: -33.711 tors. eta vs tors. theta energy: -72.752 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: 4, replica: 5 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -928.793423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.793423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.793423 (E_RNA) where: Base-Base interactions energy: -551.168 where: short stacking energy: -218.822 Base-Backbone interact. energy: -0.350 local terms energy: -260.274686 where: bonds (distance) C4'-P energy: -51.792 bonds (distance) P-C4' energy: -54.763 flat angles C4'-P-C4' energy: -57.387 flat angles P-C4'-P energy: -35.778 tors. eta vs tors. theta energy: -60.555 Dist. restrs. and SS energy: -117.000 (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: 486 Temperature: 1.100000 Total energy: -940.710097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.710097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.910097 (E_RNA) where: Base-Base interactions energy: -556.482 where: short stacking energy: -237.172 Base-Backbone interact. energy: -0.202 local terms energy: -265.225851 where: bonds (distance) C4'-P energy: -47.578 bonds (distance) P-C4' energy: -58.333 flat angles C4'-P-C4' energy: -61.592 flat angles P-C4'-P energy: -36.540 tors. eta vs tors. theta energy: -61.182 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: 6, replica: 8 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -864.399892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.399892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.799892 (E_RNA) where: Base-Base interactions energy: -498.330 where: short stacking energy: -205.009 Base-Backbone interact. energy: -1.620 local terms energy: -243.849970 where: bonds (distance) C4'-P energy: -39.073 bonds (distance) P-C4' energy: -58.377 flat angles C4'-P-C4' energy: -58.929 flat angles P-C4'-P energy: -38.219 tors. eta vs tors. theta energy: -49.251 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: 7, replica: 7 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -863.826903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.826903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.426903 (E_RNA) where: Base-Base interactions energy: -516.819 where: short stacking energy: -210.066 Base-Backbone interact. energy: 2.268 local terms energy: -226.875766 where: bonds (distance) C4'-P energy: -45.033 bonds (distance) P-C4' energy: -42.398 flat angles C4'-P-C4' energy: -53.454 flat angles P-C4'-P energy: -24.398 tors. eta vs tors. theta energy: -61.593 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: 8, replica: 6 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -713.569845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.569845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.169845 (E_RNA) where: Base-Base interactions energy: -379.793 where: short stacking energy: -159.122 Base-Backbone interact. energy: -0.175 local terms energy: -211.201362 where: bonds (distance) C4'-P energy: -37.637 bonds (distance) P-C4' energy: -53.797 flat angles C4'-P-C4' energy: -45.876 flat angles P-C4'-P energy: -35.909 tors. eta vs tors. theta energy: -37.983 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: 9, replica: 1 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -679.592888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.592888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.392888 (E_RNA) where: Base-Base interactions energy: -388.100 where: short stacking energy: -152.631 Base-Backbone interact. energy: 1.134 local terms energy: -177.427016 where: bonds (distance) C4'-P energy: -34.620 bonds (distance) P-C4' energy: -38.338 flat angles C4'-P-C4' energy: -46.587 flat angles P-C4'-P energy: -24.307 tors. eta vs tors. theta energy: -33.575 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: 10, replica: 9 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -651.248330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.248330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.248330 (E_RNA) where: Base-Base interactions energy: -345.028 where: short stacking energy: -139.077 Base-Backbone interact. energy: -0.768 local terms energy: -188.452072 where: bonds (distance) C4'-P energy: -45.519 bonds (distance) P-C4' energy: -51.644 flat angles C4'-P-C4' energy: -44.814 flat angles P-C4'-P energy: -26.360 tors. eta vs tors. theta energy: -20.116 Dist. restrs. and SS energy: -117.000 (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: 487 Temperature: 0.900000 Total energy: -1072.338635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.338635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.938635 (E_RNA) where: Base-Base interactions energy: -682.317 where: short stacking energy: -256.680 Base-Backbone interact. energy: -0.676 local terms energy: -266.944950 where: bonds (distance) C4'-P energy: -54.750 bonds (distance) P-C4' energy: -47.203 flat angles C4'-P-C4' energy: -67.171 flat angles P-C4'-P energy: -38.894 tors. eta vs tors. theta energy: -58.927 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: 2, replica: 2 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -1022.601432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.601432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.201432 (E_RNA) where: Base-Base interactions energy: -607.296 where: short stacking energy: -259.417 Base-Backbone interact. energy: -0.245 local terms energy: -292.660193 where: bonds (distance) C4'-P energy: -56.444 bonds (distance) P-C4' energy: -58.777 flat angles C4'-P-C4' energy: -58.148 flat angles P-C4'-P energy: -39.484 tors. eta vs tors. theta energy: -79.808 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: 3, replica: 3 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -997.484432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.484432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.084432 (E_RNA) where: Base-Base interactions energy: -605.363 where: short stacking energy: -242.583 Base-Backbone interact. energy: -1.357 local terms energy: -268.363831 where: bonds (distance) C4'-P energy: -51.850 bonds (distance) P-C4' energy: -59.927 flat angles C4'-P-C4' energy: -49.331 flat angles P-C4'-P energy: -36.671 tors. eta vs tors. theta energy: -70.586 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: 4, replica: 5 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -917.213132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.213132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.413132 (E_RNA) where: Base-Base interactions energy: -536.399 where: short stacking energy: -223.428 Base-Backbone interact. energy: 1.162 local terms energy: -263.175872 where: bonds (distance) C4'-P energy: -50.792 bonds (distance) P-C4' energy: -53.578 flat angles C4'-P-C4' energy: -56.668 flat angles P-C4'-P energy: -35.704 tors. eta vs tors. theta energy: -66.433 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: 5, replica: 4 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -927.825093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.825093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.425093 (E_RNA) where: Base-Base interactions energy: -570.635 where: short stacking energy: -234.623 Base-Backbone interact. energy: -0.701 local terms energy: -234.088652 where: bonds (distance) C4'-P energy: -42.692 bonds (distance) P-C4' energy: -39.875 flat angles C4'-P-C4' energy: -56.462 flat angles P-C4'-P energy: -28.299 tors. eta vs tors. theta energy: -66.761 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: 6, replica: 7 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -876.025404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.025404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.625404 (E_RNA) where: Base-Base interactions energy: -503.506 where: short stacking energy: -212.692 Base-Backbone interact. energy: 0.165 local terms energy: -250.284478 where: bonds (distance) C4'-P energy: -42.176 bonds (distance) P-C4' energy: -58.285 flat angles C4'-P-C4' energy: -53.429 flat angles P-C4'-P energy: -29.432 tors. eta vs tors. theta energy: -66.963 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: 7, replica: 8 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -819.979806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.979806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.179806 (E_RNA) where: Base-Base interactions energy: -472.871 where: short stacking energy: -193.931 Base-Backbone interact. energy: -0.264 local terms energy: -228.044888 where: bonds (distance) C4'-P energy: -48.586 bonds (distance) P-C4' energy: -47.963 flat angles C4'-P-C4' energy: -45.610 flat angles P-C4'-P energy: -32.734 tors. eta vs tors. theta energy: -53.152 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: 6 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -743.547872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.547872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.947872 (E_RNA) where: Base-Base interactions energy: -418.760 where: short stacking energy: -166.408 Base-Backbone interact. energy: -1.731 local terms energy: -202.457457 where: bonds (distance) C4'-P energy: -40.015 bonds (distance) P-C4' energy: -46.347 flat angles C4'-P-C4' energy: -47.570 flat angles P-C4'-P energy: -32.085 tors. eta vs tors. theta energy: -36.439 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: 9, replica: 1 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -672.983849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.983849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.383849 (E_RNA) where: Base-Base interactions energy: -344.008 where: short stacking energy: -146.381 Base-Backbone interact. energy: -1.134 local terms energy: -207.242116 where: bonds (distance) C4'-P energy: -54.249 bonds (distance) P-C4' energy: -38.947 flat angles C4'-P-C4' energy: -50.630 flat angles P-C4'-P energy: -34.696 tors. eta vs tors. theta energy: -28.719 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: 10, replica: 9 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -683.589059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.589059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.989059 (E_RNA) where: Base-Base interactions energy: -388.616 where: short stacking energy: -157.889 Base-Backbone interact. energy: -0.290 local terms energy: -174.083198 where: bonds (distance) C4'-P energy: -48.342 bonds (distance) P-C4' energy: -49.255 flat angles C4'-P-C4' energy: -34.063 flat angles P-C4'-P energy: -24.198 tors. eta vs tors. theta energy: -18.225 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: 1, replica: 10 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -1066.937631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.937631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.537631 (E_RNA) where: Base-Base interactions energy: -679.079 where: short stacking energy: -249.733 Base-Backbone interact. energy: 0.043 local terms energy: -265.501718 where: bonds (distance) C4'-P energy: -49.400 bonds (distance) P-C4' energy: -50.792 flat angles C4'-P-C4' energy: -55.156 flat angles P-C4'-P energy: -43.358 tors. eta vs tors. theta energy: -66.795 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: 2, replica: 2 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -1027.606398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.606398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.806398 (E_RNA) where: Base-Base interactions energy: -622.547 where: short stacking energy: -262.621 Base-Backbone interact. energy: -1.142 local terms energy: -285.117428 where: bonds (distance) C4'-P energy: -55.155 bonds (distance) P-C4' energy: -46.600 flat angles C4'-P-C4' energy: -65.779 flat angles P-C4'-P energy: -37.316 tors. eta vs tors. theta energy: -80.268 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: 3, replica: 3 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -989.270655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.270655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.670655 (E_RNA) where: Base-Base interactions energy: -597.833 where: short stacking energy: -241.859 Base-Backbone interact. energy: -3.372 local terms energy: -267.465357 where: bonds (distance) C4'-P energy: -47.424 bonds (distance) P-C4' energy: -61.916 flat angles C4'-P-C4' energy: -58.349 flat angles P-C4'-P energy: -27.261 tors. eta vs tors. theta energy: -72.515 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: 4, replica: 5 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -959.767243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.767243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.167243 (E_RNA) where: Base-Base interactions energy: -587.452 where: short stacking energy: -231.690 Base-Backbone interact. energy: -1.775 local terms energy: -249.940751 where: bonds (distance) C4'-P energy: -49.820 bonds (distance) P-C4' energy: -47.947 flat angles C4'-P-C4' energy: -47.221 flat angles P-C4'-P energy: -39.612 tors. eta vs tors. theta energy: -65.341 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: 5, replica: 4 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -957.077098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.077098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.477098 (E_RNA) where: Base-Base interactions energy: -588.158 where: short stacking energy: -227.244 Base-Backbone interact. energy: 1.007 local terms energy: -249.326157 where: bonds (distance) C4'-P energy: -43.369 bonds (distance) P-C4' energy: -49.964 flat angles C4'-P-C4' energy: -54.100 flat angles P-C4'-P energy: -30.413 tors. eta vs tors. theta energy: -71.480 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: 6, replica: 7 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -907.102260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.102260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.302260 (E_RNA) where: Base-Base interactions energy: -515.018 where: short stacking energy: -227.429 Base-Backbone interact. energy: -1.395 local terms energy: -271.889067 where: bonds (distance) C4'-P energy: -45.580 bonds (distance) P-C4' energy: -53.063 flat angles C4'-P-C4' energy: -59.553 flat angles P-C4'-P energy: -36.089 tors. eta vs tors. theta energy: -77.605 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: 8 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -850.194312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.194312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.794312 (E_RNA) where: Base-Base interactions energy: -501.574 where: short stacking energy: -202.251 Base-Backbone interact. energy: -0.838 local terms energy: -225.382159 where: bonds (distance) C4'-P energy: -32.668 bonds (distance) P-C4' energy: -47.147 flat angles C4'-P-C4' energy: -58.066 flat angles P-C4'-P energy: -33.843 tors. eta vs tors. theta energy: -53.658 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: 8, replica: 6 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -689.024764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.024764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.024764 (E_RNA) where: Base-Base interactions energy: -379.945 where: short stacking energy: -155.618 Base-Backbone interact. energy: -1.530 local terms energy: -190.550140 where: bonds (distance) C4'-P energy: -40.293 bonds (distance) P-C4' energy: -44.435 flat angles C4'-P-C4' energy: -48.910 flat angles P-C4'-P energy: -31.142 tors. eta vs tors. theta energy: -25.771 Dist. restrs. and SS energy: -117.000 (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: 488 Temperature: 1.300000 Total energy: -682.262641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.262641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.662641 (E_RNA) where: Base-Base interactions energy: -369.981 where: short stacking energy: -149.628 Base-Backbone interact. energy: 0.163 local terms energy: -191.844494 where: bonds (distance) C4'-P energy: -42.845 bonds (distance) P-C4' energy: -45.928 flat angles C4'-P-C4' energy: -42.532 flat angles P-C4'-P energy: -21.200 tors. eta vs tors. theta energy: -39.340 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: 10, replica: 1 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -687.368920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.368920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.768920 (E_RNA) where: Base-Base interactions energy: -375.435 where: short stacking energy: -157.797 Base-Backbone interact. energy: -0.965 local terms energy: -190.369347 where: bonds (distance) C4'-P energy: -35.753 bonds (distance) P-C4' energy: -48.762 flat angles C4'-P-C4' energy: -50.416 flat angles P-C4'-P energy: -25.932 tors. eta vs tors. theta energy: -29.507 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: 1, replica: 10 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -1085.701693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.701693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.301693 (E_RNA) where: Base-Base interactions energy: -663.222 where: short stacking energy: -255.617 Base-Backbone interact. energy: -1.708 local terms energy: -298.371774 where: bonds (distance) C4'-P energy: -60.222 bonds (distance) P-C4' energy: -61.018 flat angles C4'-P-C4' energy: -60.314 flat angles P-C4'-P energy: -43.711 tors. eta vs tors. theta energy: -73.107 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: 2, replica: 3 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -1016.201711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.201711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.801711 (E_RNA) where: Base-Base interactions energy: -630.620 where: short stacking energy: -254.751 Base-Backbone interact. energy: -0.243 local terms energy: -262.938280 where: bonds (distance) C4'-P energy: -52.385 bonds (distance) P-C4' energy: -50.155 flat angles C4'-P-C4' energy: -59.140 flat angles P-C4'-P energy: -30.959 tors. eta vs tors. theta energy: -70.299 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: 3, replica: 2 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -994.635235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.635235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.235235 (E_RNA) where: Base-Base interactions energy: -599.378 where: short stacking energy: -243.869 Base-Backbone interact. energy: 1.339 local terms energy: -274.196326 where: bonds (distance) C4'-P energy: -53.251 bonds (distance) P-C4' energy: -57.053 flat angles C4'-P-C4' energy: -53.500 flat angles P-C4'-P energy: -38.267 tors. eta vs tors. theta energy: -72.126 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: 4, replica: 5 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -965.568670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.568670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.968670 (E_RNA) where: Base-Base interactions energy: -589.285 where: short stacking energy: -233.562 Base-Backbone interact. energy: -1.961 local terms energy: -253.722884 where: bonds (distance) C4'-P energy: -42.974 bonds (distance) P-C4' energy: -49.059 flat angles C4'-P-C4' energy: -58.511 flat angles P-C4'-P energy: -35.787 tors. eta vs tors. theta energy: -67.392 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: 5, replica: 4 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -943.748745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.748745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.148745 (E_RNA) where: Base-Base interactions energy: -575.733 where: short stacking energy: -227.354 Base-Backbone interact. energy: -0.303 local terms energy: -247.113236 where: bonds (distance) C4'-P energy: -46.141 bonds (distance) P-C4' energy: -51.968 flat angles C4'-P-C4' energy: -48.554 flat angles P-C4'-P energy: -34.493 tors. eta vs tors. theta energy: -65.958 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: 6, replica: 7 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -905.480604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.480604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.880604 (E_RNA) where: Base-Base interactions energy: -536.522 where: short stacking energy: -218.636 Base-Backbone interact. energy: -0.665 local terms energy: -247.693175 where: bonds (distance) C4'-P energy: -51.869 bonds (distance) P-C4' energy: -52.445 flat angles C4'-P-C4' energy: -48.397 flat angles P-C4'-P energy: -31.975 tors. eta vs tors. theta energy: -63.007 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: 7, replica: 8 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -840.347603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.347603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.747603 (E_RNA) where: Base-Base interactions energy: -497.214 where: short stacking energy: -220.941 Base-Backbone interact. energy: -1.522 local terms energy: -221.011416 where: bonds (distance) C4'-P energy: -44.333 bonds (distance) P-C4' energy: -40.542 flat angles C4'-P-C4' energy: -41.313 flat angles P-C4'-P energy: -27.667 tors. eta vs tors. theta energy: -67.157 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: 6 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -713.870234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.870234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.270234 (E_RNA) where: Base-Base interactions energy: -385.071 where: short stacking energy: -166.897 Base-Backbone interact. energy: -0.760 local terms energy: -207.439896 where: bonds (distance) C4'-P energy: -57.224 bonds (distance) P-C4' energy: -42.289 flat angles C4'-P-C4' energy: -49.586 flat angles P-C4'-P energy: -30.816 tors. eta vs tors. theta energy: -27.524 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: 9, replica: 9 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -673.263406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.263406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.263406 (E_RNA) where: Base-Base interactions energy: -389.745 where: short stacking energy: -147.753 Base-Backbone interact. energy: 1.398 local terms energy: -167.915861 where: bonds (distance) C4'-P energy: -46.501 bonds (distance) P-C4' energy: -42.853 flat angles C4'-P-C4' energy: -37.436 flat angles P-C4'-P energy: -22.633 tors. eta vs tors. theta energy: -18.492 Dist. restrs. and SS energy: -117.000 (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: 489 Temperature: 1.350000 Total energy: -682.715576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.715576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.715576 (E_RNA) where: Base-Base interactions energy: -384.277 where: short stacking energy: -157.566 Base-Backbone interact. energy: 0.204 local terms energy: -181.642996 where: bonds (distance) C4'-P energy: -47.268 bonds (distance) P-C4' energy: -48.342 flat angles C4'-P-C4' energy: -51.183 flat angles P-C4'-P energy: -18.544 tors. eta vs tors. theta energy: -16.306 Dist. restrs. and SS energy: -117.000 (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: 490 Temperature: 0.900000 Total energy: -1076.572529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.572529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.172529 (E_RNA) where: Base-Base interactions energy: -670.030 where: short stacking energy: -261.633 Base-Backbone interact. energy: -0.219 local terms energy: -283.923659 where: bonds (distance) C4'-P energy: -51.137 bonds (distance) P-C4' energy: -59.125 flat angles C4'-P-C4' energy: -56.551 flat angles P-C4'-P energy: -45.688 tors. eta vs tors. theta energy: -71.423 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: 2, replica: 3 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -1001.634611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.634611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.634611 (E_RNA) where: Base-Base interactions energy: -614.767 where: short stacking energy: -249.020 Base-Backbone interact. energy: -1.319 local terms energy: -268.548392 where: bonds (distance) C4'-P energy: -52.229 bonds (distance) P-C4' energy: -47.652 flat angles C4'-P-C4' energy: -61.127 flat angles P-C4'-P energy: -36.442 tors. eta vs tors. theta energy: -71.099 Dist. restrs. and SS energy: -117.000 (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: 490 Temperature: 1.000000 Total energy: -992.258464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.258464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.658464 (E_RNA) where: Base-Base interactions energy: -580.045 where: short stacking energy: -254.460 Base-Backbone interact. energy: -1.174 local terms energy: -290.438866 where: bonds (distance) C4'-P energy: -56.638 bonds (distance) P-C4' energy: -48.624 flat angles C4'-P-C4' energy: -63.092 flat angles P-C4'-P energy: -44.633 tors. eta vs tors. theta energy: -77.452 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: 4, replica: 5 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -953.041635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.041635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.441635 (E_RNA) where: Base-Base interactions energy: -577.856 where: short stacking energy: -216.274 Base-Backbone interact. energy: -1.263 local terms energy: -253.323392 where: bonds (distance) C4'-P energy: -43.876 bonds (distance) P-C4' energy: -55.648 flat angles C4'-P-C4' energy: -49.639 flat angles P-C4'-P energy: -40.791 tors. eta vs tors. theta energy: -63.369 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: 5, replica: 4 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -907.706911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.706911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.306911 (E_RNA) where: Base-Base interactions energy: -547.404 where: short stacking energy: -219.116 Base-Backbone interact. energy: -0.608 local terms energy: -237.295613 where: bonds (distance) C4'-P energy: -47.369 bonds (distance) P-C4' energy: -52.290 flat angles C4'-P-C4' energy: -51.915 flat angles P-C4'-P energy: -34.029 tors. eta vs tors. theta energy: -51.693 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: 6, replica: 7 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -864.808918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.808918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.208918 (E_RNA) where: Base-Base interactions energy: -527.167 where: short stacking energy: -201.604 Base-Backbone interact. energy: -1.155 local terms energy: -215.887062 where: bonds (distance) C4'-P energy: -39.206 bonds (distance) P-C4' energy: -42.186 flat angles C4'-P-C4' energy: -55.854 flat angles P-C4'-P energy: -27.683 tors. eta vs tors. theta energy: -50.958 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: 7, replica: 8 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -886.893493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.893493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.493493 (E_RNA) where: Base-Base interactions energy: -517.444 where: short stacking energy: -219.660 Base-Backbone interact. energy: -0.907 local terms energy: -246.143116 where: bonds (distance) C4'-P energy: -50.436 bonds (distance) P-C4' energy: -44.999 flat angles C4'-P-C4' energy: -51.360 flat angles P-C4'-P energy: -33.696 tors. eta vs tors. theta energy: -65.652 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: 8, replica: 6 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -712.680201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.680201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.280201 (E_RNA) where: Base-Base interactions energy: -387.677 where: short stacking energy: -164.751 Base-Backbone interact. energy: -0.011 local terms energy: -202.593136 where: bonds (distance) C4'-P energy: -38.339 bonds (distance) P-C4' energy: -53.803 flat angles C4'-P-C4' energy: -46.283 flat angles P-C4'-P energy: -31.300 tors. eta vs tors. theta energy: -32.868 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: 9, replica: 9 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -665.577761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.577761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.377761 (E_RNA) where: Base-Base interactions energy: -357.060 where: short stacking energy: -140.438 Base-Backbone interact. energy: 0.910 local terms energy: -194.227382 where: bonds (distance) C4'-P energy: -40.776 bonds (distance) P-C4' energy: -52.791 flat angles C4'-P-C4' energy: -52.397 flat angles P-C4'-P energy: -26.894 tors. eta vs tors. theta energy: -21.370 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: 10, replica: 1 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -651.200490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.200490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.600490 (E_RNA) where: Base-Base interactions energy: -349.828 where: short stacking energy: -148.177 Base-Backbone interact. energy: -0.022 local terms energy: -189.750603 where: bonds (distance) C4'-P energy: -45.558 bonds (distance) P-C4' energy: -47.650 flat angles C4'-P-C4' energy: -49.936 flat angles P-C4'-P energy: -23.984 tors. eta vs tors. theta energy: -22.623 Dist. restrs. and SS energy: -111.600 (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: 10 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -1070.905732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.905732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.305732 (E_RNA) where: Base-Base interactions energy: -678.679 where: short stacking energy: -256.211 Base-Backbone interact. energy: -0.369 local terms energy: -271.256986 where: bonds (distance) C4'-P energy: -60.655 bonds (distance) P-C4' energy: -57.313 flat angles C4'-P-C4' energy: -55.992 flat angles P-C4'-P energy: -37.089 tors. eta vs tors. theta energy: -60.209 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: 2, replica: 3 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -1016.529142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.529142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.129142 (E_RNA) where: Base-Base interactions energy: -623.608 where: short stacking energy: -262.894 Base-Backbone interact. energy: -0.815 local terms energy: -269.706297 where: bonds (distance) C4'-P energy: -47.372 bonds (distance) P-C4' energy: -47.271 flat angles C4'-P-C4' energy: -56.784 flat angles P-C4'-P energy: -41.965 tors. eta vs tors. theta energy: -76.315 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: 3, replica: 2 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -978.190295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.190295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.590295 (E_RNA) where: Base-Base interactions energy: -588.414 where: short stacking energy: -241.084 Base-Backbone interact. energy: -0.922 local terms energy: -268.254046 where: bonds (distance) C4'-P energy: -48.360 bonds (distance) P-C4' energy: -57.001 flat angles C4'-P-C4' energy: -55.036 flat angles P-C4'-P energy: -38.456 tors. eta vs tors. theta energy: -69.401 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: 4, replica: 5 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -966.787146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.787146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.187146 (E_RNA) where: Base-Base interactions energy: -607.965 where: short stacking energy: -248.646 Base-Backbone interact. energy: -4.318 local terms energy: -233.904129 where: bonds (distance) C4'-P energy: -48.789 bonds (distance) P-C4' energy: -45.497 flat angles C4'-P-C4' energy: -47.779 flat angles P-C4'-P energy: -29.859 tors. eta vs tors. theta energy: -61.981 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: 5, replica: 4 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -923.890731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.890731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.090731 (E_RNA) where: Base-Base interactions energy: -554.893 where: short stacking energy: -213.277 Base-Backbone interact. energy: -0.343 local terms energy: -249.854999 where: bonds (distance) C4'-P energy: -51.132 bonds (distance) P-C4' energy: -48.350 flat angles C4'-P-C4' energy: -60.830 flat angles P-C4'-P energy: -28.300 tors. eta vs tors. theta energy: -61.242 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: 6, replica: 7 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -869.753156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.753156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.353156 (E_RNA) where: Base-Base interactions energy: -503.601 where: short stacking energy: -180.656 Base-Backbone interact. energy: -0.646 local terms energy: -243.106110 where: bonds (distance) C4'-P energy: -52.311 bonds (distance) P-C4' energy: -55.797 flat angles C4'-P-C4' energy: -49.565 flat angles P-C4'-P energy: -30.465 tors. eta vs tors. theta energy: -54.969 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: 7, replica: 8 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -861.202354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.202354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.202354 (E_RNA) where: Base-Base interactions energy: -500.540 where: short stacking energy: -210.258 Base-Backbone interact. energy: -1.000 local terms energy: -242.662843 where: bonds (distance) C4'-P energy: -48.006 bonds (distance) P-C4' energy: -49.022 flat angles C4'-P-C4' energy: -56.531 flat angles P-C4'-P energy: -36.789 tors. eta vs tors. theta energy: -52.315 Dist. restrs. and SS energy: -117.000 (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: 491 Temperature: 1.250000 Total energy: -681.775088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.775088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.175088 (E_RNA) where: Base-Base interactions energy: -377.854 where: short stacking energy: -144.314 Base-Backbone interact. energy: 6.260 local terms energy: -189.581092 where: bonds (distance) C4'-P energy: -42.083 bonds (distance) P-C4' energy: -44.937 flat angles C4'-P-C4' energy: -51.149 flat angles P-C4'-P energy: -22.001 tors. eta vs tors. theta energy: -29.410 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: 9, replica: 6 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -709.150489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.150489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.350489 (E_RNA) where: Base-Base interactions energy: -383.809 where: short stacking energy: -139.283 Base-Backbone interact. energy: 0.533 local terms energy: -207.075201 where: bonds (distance) C4'-P energy: -43.197 bonds (distance) P-C4' energy: -44.640 flat angles C4'-P-C4' energy: -49.024 flat angles P-C4'-P energy: -35.628 tors. eta vs tors. theta energy: -34.587 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: 10, replica: 1 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -642.040989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.040989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.040989 (E_RNA) where: Base-Base interactions energy: -354.820 where: short stacking energy: -147.042 Base-Backbone interact. energy: -0.508 local terms energy: -169.712491 where: bonds (distance) C4'-P energy: -45.703 bonds (distance) P-C4' energy: -35.449 flat angles C4'-P-C4' energy: -41.276 flat angles P-C4'-P energy: -26.905 tors. eta vs tors. theta energy: -20.380 Dist. restrs. and SS energy: -117.000 (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: 492 Temperature: 0.900000 Total energy: -1071.012628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.012628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.612628 (E_RNA) where: Base-Base interactions energy: -671.626 where: short stacking energy: -250.225 Base-Backbone interact. energy: -0.788 local terms energy: -276.198481 where: bonds (distance) C4'-P energy: -56.001 bonds (distance) P-C4' energy: -53.735 flat angles C4'-P-C4' energy: -52.821 flat angles P-C4'-P energy: -38.237 tors. eta vs tors. theta energy: -75.404 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: 2, replica: 3 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -1001.823725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.823725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.423725 (E_RNA) where: Base-Base interactions energy: -607.504 where: short stacking energy: -241.930 Base-Backbone interact. energy: -1.139 local terms energy: -270.781003 where: bonds (distance) C4'-P energy: -54.615 bonds (distance) P-C4' energy: -44.145 flat angles C4'-P-C4' energy: -53.714 flat angles P-C4'-P energy: -43.965 tors. eta vs tors. theta energy: -74.342 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: 3, replica: 5 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -990.163385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.163385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.763385 (E_RNA) where: Base-Base interactions energy: -617.458 where: short stacking energy: -235.693 Base-Backbone interact. energy: -1.809 local terms energy: -248.495529 where: bonds (distance) C4'-P energy: -51.007 bonds (distance) P-C4' energy: -40.980 flat angles C4'-P-C4' energy: -53.239 flat angles P-C4'-P energy: -38.703 tors. eta vs tors. theta energy: -64.566 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: 4, replica: 2 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -929.061175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.061175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.461175 (E_RNA) where: Base-Base interactions energy: -558.918 where: short stacking energy: -224.532 Base-Backbone interact. energy: -0.687 local terms energy: -248.856393 where: bonds (distance) C4'-P energy: -54.203 bonds (distance) P-C4' energy: -50.847 flat angles C4'-P-C4' energy: -50.847 flat angles P-C4'-P energy: -29.656 tors. eta vs tors. theta energy: -63.304 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: 5, replica: 4 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -939.491414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.491414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.691414 (E_RNA) where: Base-Base interactions energy: -570.891 where: short stacking energy: -225.841 Base-Backbone interact. energy: -0.506 local terms energy: -249.294226 where: bonds (distance) C4'-P energy: -42.335 bonds (distance) P-C4' energy: -48.373 flat angles C4'-P-C4' energy: -59.923 flat angles P-C4'-P energy: -35.813 tors. eta vs tors. theta energy: -62.851 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: 6, replica: 7 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -871.294013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.294013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.894013 (E_RNA) where: Base-Base interactions energy: -523.988 where: short stacking energy: -210.780 Base-Backbone interact. energy: -0.800 local terms energy: -224.106611 where: bonds (distance) C4'-P energy: -52.888 bonds (distance) P-C4' energy: -44.628 flat angles C4'-P-C4' energy: -52.317 flat angles P-C4'-P energy: -18.560 tors. eta vs tors. theta energy: -55.714 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: 7, replica: 8 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -879.538920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.538920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.938920 (E_RNA) where: Base-Base interactions energy: -528.176 where: short stacking energy: -223.553 Base-Backbone interact. energy: -1.168 local terms energy: -229.595636 where: bonds (distance) C4'-P energy: -35.288 bonds (distance) P-C4' energy: -48.627 flat angles C4'-P-C4' energy: -54.822 flat angles P-C4'-P energy: -35.497 tors. eta vs tors. theta energy: -55.362 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: 9 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -688.509378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.509378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.109378 (E_RNA) where: Base-Base interactions energy: -377.994 where: short stacking energy: -162.195 Base-Backbone interact. energy: -1.025 local terms energy: -187.090540 where: bonds (distance) C4'-P energy: -47.476 bonds (distance) P-C4' energy: -38.750 flat angles C4'-P-C4' energy: -48.358 flat angles P-C4'-P energy: -22.298 tors. eta vs tors. theta energy: -30.209 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: 9, replica: 6 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -731.506767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.506767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.706767 (E_RNA) where: Base-Base interactions energy: -393.252 where: short stacking energy: -181.442 Base-Backbone interact. energy: -0.997 local terms energy: -218.457341 where: bonds (distance) C4'-P energy: -40.367 bonds (distance) P-C4' energy: -49.246 flat angles C4'-P-C4' energy: -48.262 flat angles P-C4'-P energy: -36.390 tors. eta vs tors. theta energy: -44.192 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: 10, replica: 1 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -661.749874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.749874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.149874 (E_RNA) where: Base-Base interactions energy: -368.948 where: short stacking energy: -136.054 Base-Backbone interact. energy: -0.490 local terms energy: -171.712010 where: bonds (distance) C4'-P energy: -40.716 bonds (distance) P-C4' energy: -51.365 flat angles C4'-P-C4' energy: -37.361 flat angles P-C4'-P energy: -23.022 tors. eta vs tors. theta energy: -19.249 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: 1, replica: 10 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -1071.265651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.265651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.665651 (E_RNA) where: Base-Base interactions energy: -662.029 where: short stacking energy: -265.676 Base-Backbone interact. energy: -1.145 local terms energy: -287.491352 where: bonds (distance) C4'-P energy: -49.088 bonds (distance) P-C4' energy: -55.320 flat angles C4'-P-C4' energy: -64.832 flat angles P-C4'-P energy: -47.831 tors. eta vs tors. theta energy: -70.421 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: 2, replica: 3 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -1009.115205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.115205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.315205 (E_RNA) where: Base-Base interactions energy: -606.844 where: short stacking energy: -258.712 Base-Backbone interact. energy: -1.304 local terms energy: -282.166684 where: bonds (distance) C4'-P energy: -57.261 bonds (distance) P-C4' energy: -51.400 flat angles C4'-P-C4' energy: -61.989 flat angles P-C4'-P energy: -34.946 tors. eta vs tors. theta energy: -76.570 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: 3, replica: 5 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -980.817717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.817717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.017717 (E_RNA) where: Base-Base interactions energy: -590.411 where: short stacking energy: -238.865 Base-Backbone interact. energy: -2.590 local terms energy: -269.016303 where: bonds (distance) C4'-P energy: -53.618 bonds (distance) P-C4' energy: -58.076 flat angles C4'-P-C4' energy: -48.234 flat angles P-C4'-P energy: -45.247 tors. eta vs tors. theta energy: -63.840 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: 4, replica: 4 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -983.162701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.162701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.762701 (E_RNA) where: Base-Base interactions energy: -608.499 where: short stacking energy: -223.840 Base-Backbone interact. energy: -0.886 local terms energy: -251.377328 where: bonds (distance) C4'-P energy: -40.930 bonds (distance) P-C4' energy: -52.210 flat angles C4'-P-C4' energy: -60.944 flat angles P-C4'-P energy: -35.060 tors. eta vs tors. theta energy: -62.234 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: 5, replica: 2 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -911.310894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.310894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.710894 (E_RNA) where: Base-Base interactions energy: -531.136 where: short stacking energy: -215.371 Base-Backbone interact. energy: -0.915 local terms energy: -258.660361 where: bonds (distance) C4'-P energy: -51.204 bonds (distance) P-C4' energy: -57.152 flat angles C4'-P-C4' energy: -51.838 flat angles P-C4'-P energy: -36.817 tors. eta vs tors. theta energy: -61.650 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: 6, replica: 8 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -905.048416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.048416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.448416 (E_RNA) where: Base-Base interactions energy: -532.183 where: short stacking energy: -200.029 Base-Backbone interact. energy: -0.591 local terms energy: -251.674156 where: bonds (distance) C4'-P energy: -49.329 bonds (distance) P-C4' energy: -50.737 flat angles C4'-P-C4' energy: -54.142 flat angles P-C4'-P energy: -37.668 tors. eta vs tors. theta energy: -59.798 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: 7, replica: 7 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -874.425285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.425285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.825285 (E_RNA) where: Base-Base interactions energy: -519.585 where: short stacking energy: -215.690 Base-Backbone interact. energy: 0.443 local terms energy: -234.683665 where: bonds (distance) C4'-P energy: -52.610 bonds (distance) P-C4' energy: -42.376 flat angles C4'-P-C4' energy: -49.581 flat angles P-C4'-P energy: -34.761 tors. eta vs tors. theta energy: -55.355 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: 6 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -739.066915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.066915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.866915 (E_RNA) where: Base-Base interactions energy: -415.913 where: short stacking energy: -162.973 Base-Backbone interact. energy: 1.094 local terms energy: -209.047666 where: bonds (distance) C4'-P energy: -41.194 bonds (distance) P-C4' energy: -53.545 flat angles C4'-P-C4' energy: -40.239 flat angles P-C4'-P energy: -35.579 tors. eta vs tors. theta energy: -38.491 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: 9 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -664.005703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.005703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.405703 (E_RNA) where: Base-Base interactions energy: -357.645 where: short stacking energy: -150.356 Base-Backbone interact. energy: -1.603 local terms energy: -184.156829 where: bonds (distance) C4'-P energy: -45.161 bonds (distance) P-C4' energy: -53.658 flat angles C4'-P-C4' energy: -37.169 flat angles P-C4'-P energy: -23.626 tors. eta vs tors. theta energy: -24.543 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: 10, replica: 1 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -676.464083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.464083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.464083 (E_RNA) where: Base-Base interactions energy: -359.927 where: short stacking energy: -145.911 Base-Backbone interact. energy: -0.399 local terms energy: -199.138381 where: bonds (distance) C4'-P energy: -44.633 bonds (distance) P-C4' energy: -43.882 flat angles C4'-P-C4' energy: -47.316 flat angles P-C4'-P energy: -31.730 tors. eta vs tors. theta energy: -31.578 Dist. restrs. and SS energy: -117.000 (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: 494 Temperature: 0.900000 Total energy: -1065.333743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.333743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.733743 (E_RNA) where: Base-Base interactions energy: -664.838 where: short stacking energy: -245.833 Base-Backbone interact. energy: 0.503 local terms energy: -280.398742 where: bonds (distance) C4'-P energy: -60.778 bonds (distance) P-C4' energy: -48.528 flat angles C4'-P-C4' energy: -60.928 flat angles P-C4'-P energy: -44.315 tors. eta vs tors. theta energy: -65.850 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: 2, replica: 3 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -1023.461172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.461172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.061172 (E_RNA) where: Base-Base interactions energy: -619.196 where: short stacking energy: -267.074 Base-Backbone interact. energy: -2.226 local terms energy: -279.639609 where: bonds (distance) C4'-P energy: -51.835 bonds (distance) P-C4' energy: -56.686 flat angles C4'-P-C4' energy: -48.207 flat angles P-C4'-P energy: -45.132 tors. eta vs tors. theta energy: -77.779 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: 3, replica: 4 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -949.442874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.442874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.842874 (E_RNA) where: Base-Base interactions energy: -567.575 where: short stacking energy: -239.202 Base-Backbone interact. energy: -0.626 local terms energy: -260.641552 where: bonds (distance) C4'-P energy: -40.231 bonds (distance) P-C4' energy: -55.713 flat angles C4'-P-C4' energy: -57.828 flat angles P-C4'-P energy: -34.577 tors. eta vs tors. theta energy: -72.292 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: 4, replica: 5 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -951.546281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.546281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.946281 (E_RNA) where: Base-Base interactions energy: -580.692 where: short stacking energy: -225.042 Base-Backbone interact. energy: -2.118 local terms energy: -248.136217 where: bonds (distance) C4'-P energy: -43.205 bonds (distance) P-C4' energy: -46.905 flat angles C4'-P-C4' energy: -54.987 flat angles P-C4'-P energy: -37.873 tors. eta vs tors. theta energy: -65.165 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: 5, replica: 8 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -916.215375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.215375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.815375 (E_RNA) where: Base-Base interactions energy: -549.008 where: short stacking energy: -227.225 Base-Backbone interact. energy: 1.705 local terms energy: -246.512017 where: bonds (distance) C4'-P energy: -50.231 bonds (distance) P-C4' energy: -43.485 flat angles C4'-P-C4' energy: -58.025 flat angles P-C4'-P energy: -42.526 tors. eta vs tors. theta energy: -52.245 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: 6, replica: 2 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -891.498797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.498797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.898797 (E_RNA) where: Base-Base interactions energy: -519.002 where: short stacking energy: -200.991 Base-Backbone interact. energy: -0.237 local terms energy: -251.659782 where: bonds (distance) C4'-P energy: -46.396 bonds (distance) P-C4' energy: -60.495 flat angles C4'-P-C4' energy: -48.561 flat angles P-C4'-P energy: -34.010 tors. eta vs tors. theta energy: -62.198 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: 7, replica: 7 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -840.017500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.017500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.417500 (E_RNA) where: Base-Base interactions energy: -497.484 where: short stacking energy: -201.271 Base-Backbone interact. energy: 2.073 local terms energy: -224.006659 where: bonds (distance) C4'-P energy: -49.226 bonds (distance) P-C4' energy: -39.433 flat angles C4'-P-C4' energy: -47.830 flat angles P-C4'-P energy: -38.839 tors. eta vs tors. theta energy: -48.679 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: 6 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -709.746969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.746969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.146969 (E_RNA) where: Base-Base interactions energy: -387.115 where: short stacking energy: -150.010 Base-Backbone interact. energy: 3.042 local terms energy: -205.074274 where: bonds (distance) C4'-P energy: -39.754 bonds (distance) P-C4' energy: -55.358 flat angles C4'-P-C4' energy: -45.029 flat angles P-C4'-P energy: -29.920 tors. eta vs tors. theta energy: -35.014 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: 9, replica: 1 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -688.622946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.622946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.222946 (E_RNA) where: Base-Base interactions energy: -378.201 where: short stacking energy: -160.782 Base-Backbone interact. energy: -0.273 local terms energy: -187.748744 where: bonds (distance) C4'-P energy: -42.391 bonds (distance) P-C4' energy: -42.205 flat angles C4'-P-C4' energy: -49.781 flat angles P-C4'-P energy: -20.022 tors. eta vs tors. theta energy: -33.350 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: 10, replica: 9 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -671.944540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.944540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.544540 (E_RNA) where: Base-Base interactions energy: -347.393 where: short stacking energy: -136.511 Base-Backbone interact. energy: -1.514 local terms energy: -200.637578 where: bonds (distance) C4'-P energy: -41.003 bonds (distance) P-C4' energy: -55.138 flat angles C4'-P-C4' energy: -50.498 flat angles P-C4'-P energy: -28.157 tors. eta vs tors. theta energy: -25.841 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: 10 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -1070.994812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.994812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.394812 (E_RNA) where: Base-Base interactions energy: -672.717 where: short stacking energy: -269.894 Base-Backbone interact. energy: -2.984 local terms energy: -274.693807 where: bonds (distance) C4'-P energy: -55.472 bonds (distance) P-C4' energy: -50.290 flat angles C4'-P-C4' energy: -56.402 flat angles P-C4'-P energy: -43.349 tors. eta vs tors. theta energy: -69.179 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: 2, replica: 4 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -1002.633332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.633332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.033332 (E_RNA) where: Base-Base interactions energy: -599.205 where: short stacking energy: -235.419 Base-Backbone interact. energy: -0.088 local terms energy: -282.739878 where: bonds (distance) C4'-P energy: -49.379 bonds (distance) P-C4' energy: -61.915 flat angles C4'-P-C4' energy: -56.634 flat angles P-C4'-P energy: -45.331 tors. eta vs tors. theta energy: -69.481 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: 3, replica: 3 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -987.224842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.224842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.824842 (E_RNA) where: Base-Base interactions energy: -600.819 where: short stacking energy: -240.202 Base-Backbone interact. energy: -0.710 local terms energy: -263.295529 where: bonds (distance) C4'-P energy: -49.250 bonds (distance) P-C4' energy: -52.785 flat angles C4'-P-C4' energy: -61.097 flat angles P-C4'-P energy: -30.741 tors. eta vs tors. theta energy: -69.422 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: 4, replica: 8 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -932.085918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.085918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.685918 (E_RNA) where: Base-Base interactions energy: -544.572 where: short stacking energy: -235.398 Base-Backbone interact. energy: 0.977 local terms energy: -266.090859 where: bonds (distance) C4'-P energy: -47.041 bonds (distance) P-C4' energy: -60.442 flat angles C4'-P-C4' energy: -51.406 flat angles P-C4'-P energy: -43.300 tors. eta vs tors. theta energy: -63.901 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: 5, replica: 5 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -956.895442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.895442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.495442 (E_RNA) where: Base-Base interactions energy: -585.880 where: short stacking energy: -245.818 Base-Backbone interact. energy: 0.456 local terms energy: -249.072093 where: bonds (distance) C4'-P energy: -48.507 bonds (distance) P-C4' energy: -47.806 flat angles C4'-P-C4' energy: -49.962 flat angles P-C4'-P energy: -38.109 tors. eta vs tors. theta energy: -64.687 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: 6, replica: 7 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -884.210310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.210310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.610310 (E_RNA) where: Base-Base interactions energy: -522.510 where: short stacking energy: -232.379 Base-Backbone interact. energy: -2.362 local terms energy: -238.738494 where: bonds (distance) C4'-P energy: -37.166 bonds (distance) P-C4' energy: -45.472 flat angles C4'-P-C4' energy: -56.007 flat angles P-C4'-P energy: -42.410 tors. eta vs tors. theta energy: -57.683 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: 7, replica: 2 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -908.339962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.339962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.539962 (E_RNA) where: Base-Base interactions energy: -536.038 where: short stacking energy: -215.908 Base-Backbone interact. energy: -1.068 local terms energy: -252.433172 where: bonds (distance) C4'-P energy: -49.640 bonds (distance) P-C4' energy: -58.014 flat angles C4'-P-C4' energy: -53.707 flat angles P-C4'-P energy: -30.657 tors. eta vs tors. theta energy: -60.415 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: 6 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -735.998961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.998961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.398961 (E_RNA) where: Base-Base interactions energy: -424.954 where: short stacking energy: -183.214 Base-Backbone interact. energy: -0.392 local terms energy: -199.052635 where: bonds (distance) C4'-P energy: -40.822 bonds (distance) P-C4' energy: -39.708 flat angles C4'-P-C4' energy: -55.823 flat angles P-C4'-P energy: -23.798 tors. eta vs tors. theta energy: -38.901 Dist. restrs. and SS energy: -111.600 (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: 495 Temperature: 1.300000 Total energy: -698.950279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.950279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.550279 (E_RNA) where: Base-Base interactions energy: -361.281 where: short stacking energy: -149.926 Base-Backbone interact. energy: 2.510 local terms energy: -217.778933 where: bonds (distance) C4'-P energy: -38.933 bonds (distance) P-C4' energy: -60.452 flat angles C4'-P-C4' energy: -54.792 flat angles P-C4'-P energy: -29.290 tors. eta vs tors. theta energy: -34.312 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: 10, replica: 9 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -627.520641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.520641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.120641 (E_RNA) where: Base-Base interactions energy: -355.234 where: short stacking energy: -136.976 Base-Backbone interact. energy: 0.562 local terms energy: -159.448357 where: bonds (distance) C4'-P energy: -44.178 bonds (distance) P-C4' energy: -49.646 flat angles C4'-P-C4' energy: -33.400 flat angles P-C4'-P energy: -18.466 tors. eta vs tors. theta energy: -13.758 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: 1, replica: 10 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -1083.282594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.282594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.882594 (E_RNA) where: Base-Base interactions energy: -675.965 where: short stacking energy: -257.321 Base-Backbone interact. energy: -2.108 local terms energy: -282.810052 where: bonds (distance) C4'-P energy: -52.926 bonds (distance) P-C4' energy: -56.621 flat angles C4'-P-C4' energy: -61.229 flat angles P-C4'-P energy: -40.386 tors. eta vs tors. theta energy: -71.648 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: 2, replica: 4 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -1004.340696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.340696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.940696 (E_RNA) where: Base-Base interactions energy: -614.859 where: short stacking energy: -240.026 Base-Backbone interact. energy: -1.411 local terms energy: -265.671179 where: bonds (distance) C4'-P energy: -59.855 bonds (distance) P-C4' energy: -44.269 flat angles C4'-P-C4' energy: -54.032 flat angles P-C4'-P energy: -43.559 tors. eta vs tors. theta energy: -63.956 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: 3, replica: 3 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -1009.751260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.751260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.151260 (E_RNA) where: Base-Base interactions energy: -627.441 where: short stacking energy: -261.498 Base-Backbone interact. energy: -0.443 local terms energy: -261.267727 where: bonds (distance) C4'-P energy: -53.733 bonds (distance) P-C4' energy: -47.394 flat angles C4'-P-C4' energy: -54.261 flat angles P-C4'-P energy: -32.290 tors. eta vs tors. theta energy: -73.589 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: 4, replica: 8 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -937.723755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.723755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.123755 (E_RNA) where: Base-Base interactions energy: -557.894 where: short stacking energy: -235.393 Base-Backbone interact. energy: 0.738 local terms energy: -259.968006 where: bonds (distance) C4'-P energy: -49.945 bonds (distance) P-C4' energy: -50.650 flat angles C4'-P-C4' energy: -52.841 flat angles P-C4'-P energy: -35.744 tors. eta vs tors. theta energy: -70.788 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: 5, replica: 5 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -953.501226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.501226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.101226 (E_RNA) where: Base-Base interactions energy: -573.449 where: short stacking energy: -240.985 Base-Backbone interact. energy: -2.476 local terms energy: -255.176252 where: bonds (distance) C4'-P energy: -50.961 bonds (distance) P-C4' energy: -53.030 flat angles C4'-P-C4' energy: -53.025 flat angles P-C4'-P energy: -33.921 tors. eta vs tors. theta energy: -64.238 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: 6, replica: 7 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -894.453910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.453910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.053910 (E_RNA) where: Base-Base interactions energy: -525.842 where: short stacking energy: -229.032 Base-Backbone interact. energy: -0.377 local terms energy: -245.834197 where: bonds (distance) C4'-P energy: -51.651 bonds (distance) P-C4' energy: -47.570 flat angles C4'-P-C4' energy: -52.454 flat angles P-C4'-P energy: -33.231 tors. eta vs tors. theta energy: -60.928 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: 7, replica: 2 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -877.905894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.905894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.705894 (E_RNA) where: Base-Base interactions energy: -544.642 where: short stacking energy: -222.507 Base-Backbone interact. energy: -0.661 local terms energy: -217.402762 where: bonds (distance) C4'-P energy: -32.132 bonds (distance) P-C4' energy: -39.781 flat angles C4'-P-C4' energy: -48.523 flat angles P-C4'-P energy: -38.034 tors. eta vs tors. theta energy: -58.934 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: 8, replica: 6 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -739.624648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.624648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.624648 (E_RNA) where: Base-Base interactions energy: -423.068 where: short stacking energy: -173.966 Base-Backbone interact. energy: -1.195 local terms energy: -198.361687 where: bonds (distance) C4'-P energy: -44.122 bonds (distance) P-C4' energy: -32.348 flat angles C4'-P-C4' energy: -51.018 flat angles P-C4'-P energy: -30.763 tors. eta vs tors. theta energy: -40.111 Dist. restrs. and SS energy: -117.000 (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: 496 Temperature: 1.300000 Total energy: -682.821005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.821005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.421005 (E_RNA) where: Base-Base interactions energy: -382.691 where: short stacking energy: -168.084 Base-Backbone interact. energy: 0.713 local terms energy: -187.442654 where: bonds (distance) C4'-P energy: -34.932 bonds (distance) P-C4' energy: -47.029 flat angles C4'-P-C4' energy: -50.238 flat angles P-C4'-P energy: -21.505 tors. eta vs tors. theta energy: -33.739 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: 10, replica: 9 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -640.795291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.795291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.395291 (E_RNA) where: Base-Base interactions energy: -346.214 where: short stacking energy: -145.739 Base-Backbone interact. energy: 0.525 local terms energy: -181.706725 where: bonds (distance) C4'-P energy: -45.086 bonds (distance) P-C4' energy: -53.502 flat angles C4'-P-C4' energy: -41.915 flat angles P-C4'-P energy: -21.014 tors. eta vs tors. theta energy: -20.191 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) out arg RESULTS//1/vhl_nu3-37dd395b_01 DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 10 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -1064.474030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.474030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.074030 (E_RNA) where: Base-Base interactions energy: -666.278 where: short stacking energy: -239.988 Base-Backbone interact. energy: -2.382 local terms energy: -273.414414 where: bonds (distance) C4'-P energy: -43.011 bonds (distance) P-C4' energy: -55.797 flat angles C4'-P-C4' energy: -69.464 flat angles P-C4'-P energy: -39.303 tors. eta vs tors. theta energy: -65.840 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: 2, replica: 3 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -1010.455325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.455325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.055325 (E_RNA) where: Base-Base interactions energy: -620.990 where: short stacking energy: -255.045 Base-Backbone interact. energy: -1.994 local terms energy: -265.072036 where: bonds (distance) C4'-P energy: -44.458 bonds (distance) P-C4' energy: -60.722 flat angles C4'-P-C4' energy: -58.793 flat angles P-C4'-P energy: -32.684 tors. eta vs tors. theta energy: -68.415 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: 3, replica: 4 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -976.991453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.991453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.391453 (E_RNA) where: Base-Base interactions energy: -596.699 where: short stacking energy: -235.441 Base-Backbone interact. energy: -0.343 local terms energy: -259.349759 where: bonds (distance) C4'-P energy: -53.292 bonds (distance) P-C4' energy: -55.152 flat angles C4'-P-C4' energy: -58.548 flat angles P-C4'-P energy: -31.898 tors. eta vs tors. theta energy: -60.460 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: 4, replica: 5 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -927.786952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.786952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.186952 (E_RNA) where: Base-Base interactions energy: -555.516 where: short stacking energy: -199.929 Base-Backbone interact. energy: 7.055 local terms energy: -258.726527 where: bonds (distance) C4'-P energy: -59.433 bonds (distance) P-C4' energy: -52.454 flat angles C4'-P-C4' energy: -52.456 flat angles P-C4'-P energy: -39.822 tors. eta vs tors. theta energy: -54.562 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: 5, replica: 8 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -901.371144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.371144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.771144 (E_RNA) where: Base-Base interactions energy: -542.819 where: short stacking energy: -228.927 Base-Backbone interact. energy: -0.648 local terms energy: -237.304070 where: bonds (distance) C4'-P energy: -45.760 bonds (distance) P-C4' energy: -37.251 flat angles C4'-P-C4' energy: -60.209 flat angles P-C4'-P energy: -33.812 tors. eta vs tors. theta energy: -60.272 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: 6, replica: 2 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -913.666810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.666810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.866810 (E_RNA) where: Base-Base interactions energy: -553.730 where: short stacking energy: -206.772 Base-Backbone interact. energy: -1.775 local terms energy: -239.362137 where: bonds (distance) C4'-P energy: -42.453 bonds (distance) P-C4' energy: -57.047 flat angles C4'-P-C4' energy: -55.468 flat angles P-C4'-P energy: -30.473 tors. eta vs tors. theta energy: -53.922 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: 497 Temperature: 1.200000 Total energy: -853.412234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.412234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.812234 (E_RNA) where: Base-Base interactions energy: -501.225 where: short stacking energy: -201.357 Base-Backbone interact. energy: -0.517 local terms energy: -231.070260 where: bonds (distance) C4'-P energy: -42.737 bonds (distance) P-C4' energy: -42.637 flat angles C4'-P-C4' energy: -54.094 flat angles P-C4'-P energy: -32.710 tors. eta vs tors. theta energy: -58.893 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: 6 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -727.686557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.686557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.286557 (E_RNA) where: Base-Base interactions energy: -406.554 where: short stacking energy: -164.474 Base-Backbone interact. energy: 4.881 local terms energy: -212.614381 where: bonds (distance) C4'-P energy: -43.991 bonds (distance) P-C4' energy: -49.272 flat angles C4'-P-C4' energy: -47.509 flat angles P-C4'-P energy: -33.393 tors. eta vs tors. theta energy: -38.450 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: 9, replica: 1 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -716.483789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.483789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.883789 (E_RNA) where: Base-Base interactions energy: -388.868 where: short stacking energy: -156.932 Base-Backbone interact. energy: -0.483 local terms energy: -206.532097 where: bonds (distance) C4'-P energy: -40.143 bonds (distance) P-C4' energy: -41.698 flat angles C4'-P-C4' energy: -45.192 flat angles P-C4'-P energy: -37.593 tors. eta vs tors. theta energy: -41.906 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: 10, replica: 9 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -677.914432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.914432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.914432 (E_RNA) where: Base-Base interactions energy: -382.796 where: short stacking energy: -152.170 Base-Backbone interact. energy: 0.960 local terms energy: -179.078391 where: bonds (distance) C4'-P energy: -33.425 bonds (distance) P-C4' energy: -52.886 flat angles C4'-P-C4' energy: -40.734 flat angles P-C4'-P energy: -29.245 tors. eta vs tors. theta energy: -22.788 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) DONE DONE