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/Aptamer_9.2-cf3f63a5/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Aptamer_9.2-cf3f63a5/inputs/seq.fa: 1 curr_seq: _guucagucccuacggcgcuaacuggcccuuaguguuagucaacucuacgucuagggcucaaugccaccgugcuacaaccaag_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: guucagucccuacggcgcuaacuggcccuuaguguuagucaacucuacgucuagggcucaaugccaccgugcuacaaccaag 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 82 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: 415 n_atoms_counter: 415 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...........((((.((....((((((((((.(((....))).))).....))))).))..))..))))............_ nucl1: 35, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 34, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 33, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 31, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 30, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 29, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 28, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 27, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 26, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 25, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 24, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 23, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 22, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 17, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 16, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 14, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 13, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 12, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 11, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 69 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 82.000000 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/Aptamer_9.2-cf3f63a5/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Aptamer_9.2-cf3f63a5/inputs/seq.fa: 1 curr_seq: _guucagucccuacggcgcuaacuggcccuuaguguuagucaacucuacgucuagggcucaaugccaccgugcuacaaccaag_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: guucagucccuacggcgcuaacuggcccuuaguguuagucaacucuacgucuagggcucaaugccaccgugcuacaaccaag 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 82 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: 415 n_atoms_counter: 415 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...........((((.((....((((((((((.(((....))).))).....))))).))..))..))))............_ nucl1: 35, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 34, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 33, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 31, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 30, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 29, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 28, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 27, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 26, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 25, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 24, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 23, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 22, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 17, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 16, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 14, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 13, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 12, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 11, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 69 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 82.000000 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/Aptamer_9.2-cf3f63a5/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Aptamer_9.2-cf3f63a5/inputs/seq.fa: 1 curr_seq: _guucagucccuacggcgcuaacuggcccuuaguguuagucaacucuacgucuagggcucaaugccaccgugcuacaaccaag_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: guucagucccuacggcgcuaacuggcccuuaguguuagucaacucuacgucuagggcucaaugccaccgugcuacaaccaag 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 82 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: 415 n_atoms_counter: 415 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...........((((.((....((((((((((.(((....))).))).....))))).))..))..))))............_ nucl1: 35, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 34, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 33, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 31, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 30, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 29, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 28, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 27, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 26, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 25, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 24, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 23, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 22, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 17, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 16, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 14, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 13, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 12, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 11, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 69 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 82.000000 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/Aptamer_9.2-cf3f63a5/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Aptamer_9.2-cf3f63a5/inputs/seq.fa: 1 curr_seq: _guucagucccuacggcgcuaacuggcccuuaguguuagucaacucuacgucuagggcucaaugccaccgugcuacaaccaag_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: guucagucccuacggcgcuaacuggcccuuaguguuagucaacucuacgucuagggcucaaugccaccgugcuacaaccaag 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 82 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: 415 n_atoms_counter: 415 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...........((((.((....((((((((((.(((....))).))).....))))).))..))..))))............_ nucl1: 35, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 34, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 33, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 31, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 30, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 29, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 28, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 27, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 26, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 25, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 24, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 23, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 22, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 17, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 16, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 14, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 13, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 12, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 11, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 69 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 82.000000 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/Aptamer_9.2-cf3f63a5/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Aptamer_9.2-cf3f63a5/inputs/seq.fa: 1 curr_seq: _guucagucccuacggcgcuaacuggcccuuaguguuagucaacucuacgucuagggcucaaugccaccgugcuacaaccaag_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: guucagucccuacggcgcuaacuggcccuuaguguuagucaacucuacgucuagggcucaaugccaccgugcuacaaccaag 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 82 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: 415 n_atoms_counter: 415 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...........((((.((....((((((((((.(((....))).))).....))))).))..))..))))............_ nucl1: 35, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 34, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 33, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 31, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 30, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 29, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 28, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 27, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 26, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 25, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 24, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 23, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 22, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 17, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 16, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 14, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 13, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 12, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 11, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 69 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 82.000000 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/Aptamer_9.2-cf3f63a5/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Aptamer_9.2-cf3f63a5/inputs/seq.fa: 1 curr_seq: _guucagucccuacggcgcuaacuggcccuuaguguuagucaacucuacgucuagggcucaaugccaccgugcuacaaccaag_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: guucagucccuacggcgcuaacuggcccuuaguguuagucaacucuacgucuagggcucaaugccaccgugcuacaaccaag 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 82 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: 415 n_atoms_counter: 415 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...........((((.((....((((((((((.(((....))).))).....))))).))..))..))))............_ nucl1: 35, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 34, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 33, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 31, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 30, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 29, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 28, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 27, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 26, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 25, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 24, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 23, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 22, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 17, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 16, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 14, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 13, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 12, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 11, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 69 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 82.000000 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/Aptamer_9.2-cf3f63a5/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Aptamer_9.2-cf3f63a5/inputs/seq.fa: 1 curr_seq: _guucagucccuacggcgcuaacuggcccuuaguguuagucaacucuacgucuagggcucaaugccaccgugcuacaaccaag_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: guucagucccuacggcgcuaacuggcccuuaguguuagucaacucuacgucuagggcucaaugccaccgugcuacaaccaag 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 82 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: 415 n_atoms_counter: 415 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...........((((.((....((((((((((.(((....))).))).....))))).))..))..))))............_ nucl1: 35, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 34, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 33, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 31, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 30, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 29, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 28, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 27, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 26, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 25, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 24, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 23, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 22, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 17, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 16, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 14, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 13, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 12, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 11, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 69 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 82.000000 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/Aptamer_9.2-cf3f63a5/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Aptamer_9.2-cf3f63a5/inputs/seq.fa: 1 curr_seq: _guucagucccuacggcgcuaacuggcccuuaguguuagucaacucuacgucuagggcucaaugccaccgugcuacaaccaag_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: guucagucccuacggcgcuaacuggcccuuaguguuagucaacucuacgucuagggcucaaugccaccgugcuacaaccaag 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 82 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: 415 n_atoms_counter: 415 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...........((((.((....((((((((((.(((....))).))).....))))).))..))..))))............_ nucl1: 35, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 34, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 33, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 31, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 30, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 29, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 28, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 27, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 26, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 25, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 24, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 23, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 22, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 17, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 16, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 14, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 13, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 12, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 11, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 69 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 82.000000 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/Aptamer_9.2-cf3f63a5/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Aptamer_9.2-cf3f63a5/inputs/seq.fa: 1 curr_seq: _guucagucccuacggcgcuaacuggcccuuaguguuagucaacucuacgucuagggcucaaugccaccgugcuacaaccaag_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: guucagucccuacggcgcuaacuggcccuuaguguuagucaacucuacgucuagggcucaaugccaccgugcuacaaccaag 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 82 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: 415 n_atoms_counter: 415 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...........((((.((....((((((((((.(((....))).))).....))))).))..))..))))............_ nucl1: 35, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 34, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 33, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 31, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 30, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 29, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 28, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 27, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 26, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 25, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 24, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 23, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 22, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 17, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 16, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 14, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 13, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 12, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 11, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 69 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 82.000000 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/Aptamer_9.2-cf3f63a5/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Aptamer_9.2-cf3f63a5/inputs/seq.fa: 1 curr_seq: _guucagucccuacggcgcuaacuggcccuuaguguuagucaacucuacgucuagggcucaaugccaccgugcuacaaccaag_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: guucagucccuacggcgcuaacuggcccuuaguguuagucaacucuacgucuagggcucaaugccaccgugcuacaaccaag 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 82 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: 415 n_atoms_counter: 415 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...........((((.((....((((((((((.(((....))).))).....))))).))..))..))))............_ nucl1: 35, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 34, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 33, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 31, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 30, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 29, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 28, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 27, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 26, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 25, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 24, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 23, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 22, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 17, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 16, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 14, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 13, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 12, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 11, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 69 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 82.000000 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: -332.774698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.774698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.774698 (E_RNA) where: Base-Base interactions energy: -13.348 where: short stacking energy: -13.348 Base-Backbone interact. energy: -0.000 local terms energy: -319.426144 where: bonds (distance) C4'-P energy: -79.669 bonds (distance) P-C4' energy: -74.256 flat angles C4'-P-C4' energy: -60.206 flat angles P-C4'-P energy: -68.870 tors. eta vs tors. theta energy: -36.424 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: -332.774698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.774698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.774698 (E_RNA) where: Base-Base interactions energy: -13.348 where: short stacking energy: -13.348 Base-Backbone interact. energy: -0.000 local terms energy: -319.426144 where: bonds (distance) C4'-P energy: -79.669 bonds (distance) P-C4' energy: -74.256 flat angles C4'-P-C4' energy: -60.206 flat angles P-C4'-P energy: -68.870 tors. eta vs tors. theta energy: -36.424 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: -332.774698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.774698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.774698 (E_RNA) where: Base-Base interactions energy: -13.348 where: short stacking energy: -13.348 Base-Backbone interact. energy: -0.000 local terms energy: -319.426144 where: bonds (distance) C4'-P energy: -79.669 bonds (distance) P-C4' energy: -74.256 flat angles C4'-P-C4' energy: -60.206 flat angles P-C4'-P energy: -68.870 tors. eta vs tors. theta energy: -36.424 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: -332.774698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.774698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.774698 (E_RNA) where: Base-Base interactions energy: -13.348 where: short stacking energy: -13.348 Base-Backbone interact. energy: -0.000 local terms energy: -319.426144 where: bonds (distance) C4'-P energy: -79.669 bonds (distance) P-C4' energy: -74.256 flat angles C4'-P-C4' energy: -60.206 flat angles P-C4'-P energy: -68.870 tors. eta vs tors. theta energy: -36.424 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: -332.774698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.774698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.774698 (E_RNA) where: Base-Base interactions energy: -13.348 where: short stacking energy: -13.348 Base-Backbone interact. energy: -0.000 local terms energy: -319.426144 where: bonds (distance) C4'-P energy: -79.669 bonds (distance) P-C4' energy: -74.256 flat angles C4'-P-C4' energy: -60.206 flat angles P-C4'-P energy: -68.870 tors. eta vs tors. theta energy: -36.424 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: -332.774698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.774698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.774698 (E_RNA) where: Base-Base interactions energy: -13.348 where: short stacking energy: -13.348 Base-Backbone interact. energy: -0.000 local terms energy: -319.426144 where: bonds (distance) C4'-P energy: -79.669 bonds (distance) P-C4' energy: -74.256 flat angles C4'-P-C4' energy: -60.206 flat angles P-C4'-P energy: -68.870 tors. eta vs tors. theta energy: -36.424 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: -332.774698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.774698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.774698 (E_RNA) where: Base-Base interactions energy: -13.348 where: short stacking energy: -13.348 Base-Backbone interact. energy: -0.000 local terms energy: -319.426144 where: bonds (distance) C4'-P energy: -79.669 bonds (distance) P-C4' energy: -74.256 flat angles C4'-P-C4' energy: -60.206 flat angles P-C4'-P energy: -68.870 tors. eta vs tors. theta energy: -36.424 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: -332.774698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.774698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.774698 (E_RNA) where: Base-Base interactions energy: -13.348 where: short stacking energy: -13.348 Base-Backbone interact. energy: -0.000 local terms energy: -319.426144 where: bonds (distance) C4'-P energy: -79.669 bonds (distance) P-C4' energy: -74.256 flat angles C4'-P-C4' energy: -60.206 flat angles P-C4'-P energy: -68.870 tors. eta vs tors. theta energy: -36.424 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: -332.774698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.774698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.774698 (E_RNA) where: Base-Base interactions energy: -13.348 where: short stacking energy: -13.348 Base-Backbone interact. energy: -0.000 local terms energy: -319.426144 where: bonds (distance) C4'-P energy: -79.669 bonds (distance) P-C4' energy: -74.256 flat angles C4'-P-C4' energy: -60.206 flat angles P-C4'-P energy: -68.870 tors. eta vs tors. theta energy: -36.424 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: -332.774698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.774698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.774698 (E_RNA) where: Base-Base interactions energy: -13.348 where: short stacking energy: -13.348 Base-Backbone interact. energy: -0.000 local terms energy: -319.426144 where: bonds (distance) C4'-P energy: -79.669 bonds (distance) P-C4' energy: -74.256 flat angles C4'-P-C4' energy: -60.206 flat angles P-C4'-P energy: -68.870 tors. eta vs tors. theta energy: -36.424 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: -456.691276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.691276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.291276 (E_RNA) where: Base-Base interactions energy: -211.492 where: short stacking energy: -199.798 Base-Backbone interact. energy: -0.610 local terms energy: -239.190123 where: bonds (distance) C4'-P energy: -48.044 bonds (distance) P-C4' energy: -55.714 flat angles C4'-P-C4' energy: -54.404 flat angles P-C4'-P energy: -34.181 tors. eta vs tors. theta energy: -46.847 Dist. restrs. and SS energy: -5.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -466.818914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.818914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.818914 (E_RNA) where: Base-Base interactions energy: -216.947 where: short stacking energy: -195.134 Base-Backbone interact. energy: -0.565 local terms energy: -249.306769 where: bonds (distance) C4'-P energy: -50.806 bonds (distance) P-C4' energy: -57.042 flat angles C4'-P-C4' energy: -59.472 flat angles P-C4'-P energy: -33.479 tors. eta vs tors. theta energy: -48.507 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: -393.880009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.880009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.080009 (E_RNA) where: Base-Base interactions energy: -165.517 where: short stacking energy: -162.864 Base-Backbone interact. energy: 1.214 local terms energy: -227.776890 where: bonds (distance) C4'-P energy: -55.793 bonds (distance) P-C4' energy: -49.966 flat angles C4'-P-C4' energy: -54.594 flat angles P-C4'-P energy: -31.271 tors. eta vs tors. theta energy: -36.152 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: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -358.830955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.830955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.430955 (E_RNA) where: Base-Base interactions energy: -164.518 where: short stacking energy: -125.194 Base-Backbone interact. energy: -1.278 local terms energy: -187.635204 where: bonds (distance) C4'-P energy: -38.136 bonds (distance) P-C4' energy: -51.776 flat angles C4'-P-C4' energy: -38.263 flat angles P-C4'-P energy: -33.888 tors. eta vs tors. theta energy: -25.572 Dist. restrs. and SS energy: -5.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -399.281244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.281244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.881244 (E_RNA) where: Base-Base interactions energy: -203.585 where: short stacking energy: -124.472 Base-Backbone interact. energy: 0.274 local terms energy: -181.569915 where: bonds (distance) C4'-P energy: -42.619 bonds (distance) P-C4' energy: -48.644 flat angles C4'-P-C4' energy: -48.672 flat angles P-C4'-P energy: -21.190 tors. eta vs tors. theta energy: -20.445 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: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -337.413392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.413392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.413392 (E_RNA) where: Base-Base interactions energy: -19.287 where: short stacking energy: -19.287 Base-Backbone interact. energy: -0.000 local terms energy: -318.126731 where: bonds (distance) C4'-P energy: -79.438 bonds (distance) P-C4' energy: -74.243 flat angles C4'-P-C4' energy: -59.028 flat angles P-C4'-P energy: -68.664 tors. eta vs tors. theta energy: -36.754 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: -415.228905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.228905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.028905 (E_RNA) where: Base-Base interactions energy: -198.805 where: short stacking energy: -87.696 Base-Backbone interact. energy: -0.911 local terms energy: -154.313315 where: bonds (distance) C4'-P energy: -40.366 bonds (distance) P-C4' energy: -58.643 flat angles C4'-P-C4' energy: -34.043 flat angles P-C4'-P energy: -13.358 tors. eta vs tors. theta energy: -7.903 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: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -337.169387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.169387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.169387 (E_RNA) where: Base-Base interactions energy: -18.886 where: short stacking energy: -18.886 Base-Backbone interact. energy: -0.000 local terms energy: -318.283669 where: bonds (distance) C4'-P energy: -79.438 bonds (distance) P-C4' energy: -74.243 flat angles C4'-P-C4' energy: -59.028 flat angles P-C4'-P energy: -68.702 tors. eta vs tors. theta energy: -36.874 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: -379.520967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.520967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.120967 (E_RNA) where: Base-Base interactions energy: -156.593 where: short stacking energy: -72.703 Base-Backbone interact. energy: 0.574 local terms energy: -164.102576 where: bonds (distance) C4'-P energy: -42.055 bonds (distance) P-C4' energy: -45.637 flat angles C4'-P-C4' energy: -49.000 flat angles P-C4'-P energy: -23.255 tors. eta vs tors. theta energy: -4.156 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: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -337.205578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.205578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.205578 (E_RNA) where: Base-Base interactions energy: -19.066 where: short stacking energy: -19.066 Base-Backbone interact. energy: -0.000 local terms energy: -318.139541 where: bonds (distance) C4'-P energy: -79.438 bonds (distance) P-C4' energy: -74.243 flat angles C4'-P-C4' energy: -59.028 flat angles P-C4'-P energy: -68.702 tors. eta vs tors. theta energy: -36.730 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: -473.173993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.173993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.773993 (E_RNA) where: Base-Base interactions energy: -231.771 where: short stacking energy: -184.614 Base-Backbone interact. energy: 0.015 local terms energy: -236.018896 where: bonds (distance) C4'-P energy: -54.533 bonds (distance) P-C4' energy: -49.257 flat angles C4'-P-C4' energy: -51.282 flat angles P-C4'-P energy: -37.084 tors. eta vs tors. theta energy: -43.862 Dist. restrs. and SS energy: -5.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -497.716391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.716391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.716391 (E_RNA) where: Base-Base interactions energy: -273.085 where: short stacking energy: -185.220 Base-Backbone interact. energy: -2.156 local terms energy: -222.475262 where: bonds (distance) C4'-P energy: -49.742 bonds (distance) P-C4' energy: -52.958 flat angles C4'-P-C4' energy: -48.979 flat angles P-C4'-P energy: -32.206 tors. eta vs tors. theta energy: -38.590 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: 3 Temperature: 1.000000 Total energy: -407.466509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.466509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.466509 (E_RNA) where: Base-Base interactions energy: -189.024 where: short stacking energy: -169.605 Base-Backbone interact. energy: -0.997 local terms energy: -217.445724 where: bonds (distance) C4'-P energy: -46.024 bonds (distance) P-C4' energy: -44.704 flat angles C4'-P-C4' energy: -51.418 flat angles P-C4'-P energy: -34.067 tors. eta vs tors. theta energy: -41.233 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: -422.984258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.984258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.984258 (E_RNA) where: Base-Base interactions energy: -211.327 where: short stacking energy: -140.732 Base-Backbone interact. energy: -3.737 local terms energy: -198.920232 where: bonds (distance) C4'-P energy: -49.735 bonds (distance) P-C4' energy: -50.899 flat angles C4'-P-C4' energy: -51.863 flat angles P-C4'-P energy: -28.467 tors. eta vs tors. theta energy: -17.956 Dist. restrs. and SS energy: -9.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -527.465783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.465783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.265783 (E_RNA) where: Base-Base interactions energy: -281.838 where: short stacking energy: -165.685 Base-Backbone interact. energy: 3.023 local terms energy: -205.450588 where: bonds (distance) C4'-P energy: -46.272 bonds (distance) P-C4' energy: -44.177 flat angles C4'-P-C4' energy: -48.402 flat angles P-C4'-P energy: -31.708 tors. eta vs tors. theta energy: -34.892 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: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -633.611010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.611010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.011010 (E_RNA) where: Base-Base interactions energy: -341.288 where: short stacking energy: -168.032 Base-Backbone interact. energy: -0.603 local terms energy: -207.120013 where: bonds (distance) C4'-P energy: -46.468 bonds (distance) P-C4' energy: -49.238 flat angles C4'-P-C4' energy: -42.249 flat angles P-C4'-P energy: -31.449 tors. eta vs tors. theta energy: -37.717 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: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -340.041017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.041017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.441017 (E_RNA) where: Base-Base interactions energy: -130.436 where: short stacking energy: -77.356 Base-Backbone interact. energy: -0.618 local terms energy: -169.387315 where: bonds (distance) C4'-P energy: -53.018 bonds (distance) P-C4' energy: -46.753 flat angles C4'-P-C4' energy: -49.215 flat angles P-C4'-P energy: -22.658 tors. eta vs tors. theta energy: 2.256 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: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -426.885223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.885223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.685223 (E_RNA) where: Base-Base interactions energy: -203.772 where: short stacking energy: -109.442 Base-Backbone interact. energy: -0.484 local terms energy: -179.428671 where: bonds (distance) C4'-P energy: -52.082 bonds (distance) P-C4' energy: -50.154 flat angles C4'-P-C4' energy: -48.696 flat angles P-C4'-P energy: -24.120 tors. eta vs tors. theta energy: -4.376 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: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -309.302632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.302632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.302632 (E_RNA) where: Base-Base interactions energy: -137.243 where: short stacking energy: -83.460 Base-Backbone interact. energy: -1.098 local terms energy: -152.961103 where: bonds (distance) C4'-P energy: -52.450 bonds (distance) P-C4' energy: -43.541 flat angles C4'-P-C4' energy: -42.024 flat angles P-C4'-P energy: -18.169 tors. eta vs tors. theta energy: 3.222 Dist. restrs. and SS energy: -18.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -250.562446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.562446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.562446 (E_RNA) where: Base-Base interactions energy: -93.319 where: short stacking energy: -66.999 Base-Backbone interact. energy: -0.406 local terms energy: -156.837533 where: bonds (distance) C4'-P energy: -42.965 bonds (distance) P-C4' energy: -43.674 flat angles C4'-P-C4' energy: -41.824 flat angles P-C4'-P energy: -26.360 tors. eta vs tors. theta energy: -2.014 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: 2 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -565.949392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.949392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.949392 (E_RNA) where: Base-Base interactions energy: -324.744 where: short stacking energy: -197.533 Base-Backbone interact. energy: 1.083 local terms energy: -242.288915 where: bonds (distance) C4'-P energy: -55.382 bonds (distance) P-C4' energy: -56.963 flat angles C4'-P-C4' energy: -49.154 flat angles P-C4'-P energy: -34.965 tors. eta vs tors. theta energy: -45.825 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: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -553.287927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.287927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.887927 (E_RNA) where: Base-Base interactions energy: -295.996 where: short stacking energy: -167.522 Base-Backbone interact. energy: -1.019 local terms energy: -223.872638 where: bonds (distance) C4'-P energy: -50.914 bonds (distance) P-C4' energy: -55.912 flat angles C4'-P-C4' energy: -54.260 flat angles P-C4'-P energy: -26.447 tors. eta vs tors. theta energy: -36.340 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: 4 Temperature: 1.000000 Total energy: -501.434417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.434417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.634417 (E_RNA) where: Base-Base interactions energy: -271.789 where: short stacking energy: -158.730 Base-Backbone interact. energy: 1.199 local terms energy: -220.043544 where: bonds (distance) C4'-P energy: -53.810 bonds (distance) P-C4' energy: -51.000 flat angles C4'-P-C4' energy: -55.892 flat angles P-C4'-P energy: -18.729 tors. eta vs tors. theta energy: -40.613 Dist. restrs. and SS energy: -10.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -472.816265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.816265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.016265 (E_RNA) where: Base-Base interactions energy: -252.748 where: short stacking energy: -151.966 Base-Backbone interact. energy: -0.010 local terms energy: -200.258690 where: bonds (distance) C4'-P energy: -46.707 bonds (distance) P-C4' energy: -53.769 flat angles C4'-P-C4' energy: -48.072 flat angles P-C4'-P energy: -24.339 tors. eta vs tors. theta energy: -27.372 Dist. restrs. and SS energy: -19.800 (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: 4 Temperature: 1.100000 Total energy: -695.029134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.029134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.029134 (E_RNA) where: Base-Base interactions energy: -384.636 where: short stacking energy: -187.791 Base-Backbone interact. energy: 2.629 local terms energy: -214.021770 where: bonds (distance) C4'-P energy: -44.071 bonds (distance) P-C4' energy: -50.358 flat angles C4'-P-C4' energy: -53.596 flat angles P-C4'-P energy: -27.921 tors. eta vs tors. theta energy: -38.076 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: 5 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -551.239109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.239109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.239109 (E_RNA) where: Base-Base interactions energy: -309.485 where: short stacking energy: -155.348 Base-Backbone interact. energy: -0.365 local terms energy: -178.389126 where: bonds (distance) C4'-P energy: -39.485 bonds (distance) P-C4' energy: -49.600 flat angles C4'-P-C4' energy: -37.341 flat angles P-C4'-P energy: -31.245 tors. eta vs tors. theta energy: -20.719 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: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -483.976048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.976048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.576048 (E_RNA) where: Base-Base interactions energy: -239.897 where: short stacking energy: -110.682 Base-Backbone interact. energy: -1.157 local terms energy: -192.522650 where: bonds (distance) C4'-P energy: -51.978 bonds (distance) P-C4' energy: -53.376 flat angles C4'-P-C4' energy: -39.953 flat angles P-C4'-P energy: -28.903 tors. eta vs tors. theta energy: -18.312 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: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -416.407648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.407648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.607648 (E_RNA) where: Base-Base interactions energy: -189.653 where: short stacking energy: -96.467 Base-Backbone interact. energy: -1.009 local terms energy: -169.946426 where: bonds (distance) C4'-P energy: -46.452 bonds (distance) P-C4' energy: -55.966 flat angles C4'-P-C4' energy: -38.903 flat angles P-C4'-P energy: -24.721 tors. eta vs tors. theta energy: -3.904 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: 4 Temperature: 1.300000 Total energy: -342.197097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.197097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.597097 (E_RNA) where: Base-Base interactions energy: -171.944 where: short stacking energy: -93.472 Base-Backbone interact. energy: 3.441 local terms energy: -152.094082 where: bonds (distance) C4'-P energy: -45.101 bonds (distance) P-C4' energy: -38.605 flat angles C4'-P-C4' energy: -44.536 flat angles P-C4'-P energy: -17.911 tors. eta vs tors. theta energy: -5.941 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: 10, replica: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -265.561394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.561394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.161394 (E_RNA) where: Base-Base interactions energy: -94.787 where: short stacking energy: -62.620 Base-Backbone interact. energy: -0.880 local terms energy: -155.494361 where: bonds (distance) C4'-P energy: -42.381 bonds (distance) P-C4' energy: -53.097 flat angles C4'-P-C4' energy: -40.914 flat angles P-C4'-P energy: -20.852 tors. eta vs tors. theta energy: 1.749 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: 1, replica: 2 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -560.619842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.619842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.619842 (E_RNA) where: Base-Base interactions energy: -338.638 where: short stacking energy: -177.144 Base-Backbone interact. energy: 0.440 local terms energy: -222.422758 where: bonds (distance) C4'-P energy: -51.246 bonds (distance) P-C4' energy: -56.761 flat angles C4'-P-C4' energy: -50.870 flat angles P-C4'-P energy: -35.708 tors. eta vs tors. theta energy: -27.837 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: 1 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -661.064115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.064115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.264115 (E_RNA) where: Base-Base interactions energy: -360.476 where: short stacking energy: -201.636 Base-Backbone interact. energy: -1.070 local terms energy: -234.718058 where: bonds (distance) C4'-P energy: -46.034 bonds (distance) P-C4' energy: -52.442 flat angles C4'-P-C4' energy: -51.898 flat angles P-C4'-P energy: -32.673 tors. eta vs tors. theta energy: -51.670 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: 4 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -489.040639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.040639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.040639 (E_RNA) where: Base-Base interactions energy: -280.981 where: short stacking energy: -164.563 Base-Backbone interact. energy: -1.059 local terms energy: -198.000407 where: bonds (distance) C4'-P energy: -44.360 bonds (distance) P-C4' energy: -46.240 flat angles C4'-P-C4' energy: -41.245 flat angles P-C4'-P energy: -33.757 tors. eta vs tors. theta energy: -32.399 Dist. restrs. and SS energy: -9.000 (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: 5 Temperature: 1.050000 Total energy: -805.513548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.513548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.713548 (E_RNA) where: Base-Base interactions energy: -461.881 where: short stacking energy: -185.460 Base-Backbone interact. energy: -0.232 local terms energy: -215.600667 where: bonds (distance) C4'-P energy: -45.439 bonds (distance) P-C4' energy: -46.745 flat angles C4'-P-C4' energy: -49.360 flat angles P-C4'-P energy: -32.068 tors. eta vs tors. theta energy: -41.989 Dist. restrs. and SS energy: -127.800 (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: 5 Temperature: 1.100000 Total energy: -504.005438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.005438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.405438 (E_RNA) where: Base-Base interactions energy: -266.425 where: short stacking energy: -155.772 Base-Backbone interact. energy: -0.354 local terms energy: -206.626360 where: bonds (distance) C4'-P energy: -42.176 bonds (distance) P-C4' energy: -54.295 flat angles C4'-P-C4' energy: -51.254 flat angles P-C4'-P energy: -30.460 tors. eta vs tors. theta energy: -28.443 Dist. restrs. and SS energy: -30.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -590.535176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.535176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.535176 (E_RNA) where: Base-Base interactions energy: -325.269 where: short stacking energy: -172.649 Base-Backbone interact. energy: -1.491 local terms energy: -200.774221 where: bonds (distance) C4'-P energy: -43.455 bonds (distance) P-C4' energy: -44.557 flat angles C4'-P-C4' energy: -48.554 flat angles P-C4'-P energy: -24.126 tors. eta vs tors. theta energy: -40.083 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: 9 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -523.539303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.539303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.539303 (E_RNA) where: Base-Base interactions energy: -275.407 where: short stacking energy: -131.237 Base-Backbone interact. energy: -0.514 local terms energy: -184.618717 where: bonds (distance) C4'-P energy: -47.255 bonds (distance) P-C4' energy: -53.506 flat angles C4'-P-C4' energy: -43.588 flat angles P-C4'-P energy: -22.242 tors. eta vs tors. theta energy: -18.028 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: 8, replica: 8 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -510.392022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.392022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.392022 (E_RNA) where: Base-Base interactions energy: -268.790 where: short stacking energy: -121.269 Base-Backbone interact. energy: -1.638 local terms energy: -176.963291 where: bonds (distance) C4'-P energy: -40.648 bonds (distance) P-C4' energy: -45.682 flat angles C4'-P-C4' energy: -38.061 flat angles P-C4'-P energy: -37.134 tors. eta vs tors. theta energy: -15.438 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: 9, replica: 6 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -414.559546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.559546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.959546 (E_RNA) where: Base-Base interactions energy: -183.388 where: short stacking energy: -81.875 Base-Backbone interact. energy: -0.499 local terms energy: -164.072566 where: bonds (distance) C4'-P energy: -35.055 bonds (distance) P-C4' energy: -48.565 flat angles C4'-P-C4' energy: -44.270 flat angles P-C4'-P energy: -29.562 tors. eta vs tors. theta energy: -6.621 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: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -298.754058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.754058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.154058 (E_RNA) where: Base-Base interactions energy: -130.446 where: short stacking energy: -83.864 Base-Backbone interact. energy: -0.059 local terms energy: -155.648317 where: bonds (distance) C4'-P energy: -41.438 bonds (distance) P-C4' energy: -47.352 flat angles C4'-P-C4' energy: -29.021 flat angles P-C4'-P energy: -28.721 tors. eta vs tors. theta energy: -9.115 Dist. restrs. and SS energy: -12.600 (S_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: 6 Temperature: 0.900000 Total energy: -709.570572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.570572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.970572 (E_RNA) where: Base-Base interactions energy: -397.020 where: short stacking energy: -193.225 Base-Backbone interact. energy: -2.793 local terms energy: -243.156808 where: bonds (distance) C4'-P energy: -49.699 bonds (distance) P-C4' energy: -52.225 flat angles C4'-P-C4' energy: -54.798 flat angles P-C4'-P energy: -37.058 tors. eta vs tors. theta energy: -49.376 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: 2 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -610.553008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.553008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.753008 (E_RNA) where: Base-Base interactions energy: -370.269 where: short stacking energy: -215.267 Base-Backbone interact. energy: 1.040 local terms energy: -239.523609 where: bonds (distance) C4'-P energy: -44.712 bonds (distance) P-C4' energy: -57.640 flat angles C4'-P-C4' energy: -52.501 flat angles P-C4'-P energy: -34.911 tors. eta vs tors. theta energy: -49.760 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: 3, replica: 7 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -833.355245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.355245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.555245 (E_RNA) where: Base-Base interactions energy: -468.768 where: short stacking energy: -198.749 Base-Backbone interact. energy: -1.307 local terms energy: -235.479482 where: bonds (distance) C4'-P energy: -48.678 bonds (distance) P-C4' energy: -52.930 flat angles C4'-P-C4' energy: -50.845 flat angles P-C4'-P energy: -36.630 tors. eta vs tors. theta energy: -46.397 Dist. restrs. and SS energy: -127.800 (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: 6 Temperature: 1.050000 Total energy: -474.040002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.040002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.240002 (E_RNA) where: Base-Base interactions energy: -252.678 where: short stacking energy: -160.812 Base-Backbone interact. energy: 1.421 local terms energy: -211.983090 where: bonds (distance) C4'-P energy: -42.751 bonds (distance) P-C4' energy: -54.072 flat angles C4'-P-C4' energy: -55.669 flat angles P-C4'-P energy: -30.940 tors. eta vs tors. theta energy: -28.551 Dist. restrs. and SS energy: -10.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -699.979682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.979682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.979682 (E_RNA) where: Base-Base interactions energy: -393.404 where: short stacking energy: -173.530 Base-Backbone interact. energy: -1.298 local terms energy: -215.277854 where: bonds (distance) C4'-P energy: -38.375 bonds (distance) P-C4' energy: -49.657 flat angles C4'-P-C4' energy: -56.506 flat angles P-C4'-P energy: -35.657 tors. eta vs tors. theta energy: -35.083 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: 6 Temperature: 1.150000 Total energy: -563.652799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.652799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.052799 (E_RNA) where: Base-Base interactions energy: -304.570 where: short stacking energy: -144.936 Base-Backbone interact. energy: -1.258 local terms energy: -200.224922 where: bonds (distance) C4'-P energy: -47.713 bonds (distance) P-C4' energy: -46.235 flat angles C4'-P-C4' energy: -47.397 flat angles P-C4'-P energy: -29.615 tors. eta vs tors. theta energy: -29.264 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: 8 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -611.960195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.960195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.760195 (E_RNA) where: Base-Base interactions energy: -331.051 where: short stacking energy: -173.004 Base-Backbone interact. energy: -0.900 local terms energy: -200.809513 where: bonds (distance) C4'-P energy: -53.854 bonds (distance) P-C4' energy: -38.105 flat angles C4'-P-C4' energy: -41.396 flat angles P-C4'-P energy: -35.608 tors. eta vs tors. theta energy: -31.846 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -546.652100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.652100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.852100 (E_RNA) where: Base-Base interactions energy: -285.556 where: short stacking energy: -124.941 Base-Backbone interact. energy: -0.529 local terms energy: -186.766401 where: bonds (distance) C4'-P energy: -41.963 bonds (distance) P-C4' energy: -48.783 flat angles C4'-P-C4' energy: -41.230 flat angles P-C4'-P energy: -28.330 tors. eta vs tors. theta energy: -26.460 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: 9, replica: 6 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -438.965883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.965883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.165883 (E_RNA) where: Base-Base interactions energy: -232.779 where: short stacking energy: -110.113 Base-Backbone interact. energy: -0.460 local terms energy: -131.926559 where: bonds (distance) C4'-P energy: -29.597 bonds (distance) P-C4' energy: -46.236 flat angles C4'-P-C4' energy: -28.588 flat angles P-C4'-P energy: -30.939 tors. eta vs tors. theta energy: 3.433 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: 10 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -256.045471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.045471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.845471 (E_RNA) where: Base-Base interactions energy: -81.920 where: short stacking energy: -44.796 Base-Backbone interact. energy: -1.289 local terms energy: -156.636727 where: bonds (distance) C4'-P energy: -50.816 bonds (distance) P-C4' energy: -59.092 flat angles C4'-P-C4' energy: -32.288 flat angles P-C4'-P energy: -20.386 tors. eta vs tors. theta energy: 5.946 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: 1, replica: 1 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -735.756655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.756655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.956655 (E_RNA) where: Base-Base interactions energy: -425.146 where: short stacking energy: -191.913 Base-Backbone interact. energy: -1.683 local terms energy: -244.126837 where: bonds (distance) C4'-P energy: -54.053 bonds (distance) P-C4' energy: -49.842 flat angles C4'-P-C4' energy: -56.536 flat angles P-C4'-P energy: -32.654 tors. eta vs tors. theta energy: -51.042 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: 7 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -848.941302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.941302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.941302 (E_RNA) where: Base-Base interactions energy: -475.440 where: short stacking energy: -207.995 Base-Backbone interact. energy: 0.681 local terms energy: -239.182807 where: bonds (distance) C4'-P energy: -53.983 bonds (distance) P-C4' energy: -49.105 flat angles C4'-P-C4' energy: -49.636 flat angles P-C4'-P energy: -38.525 tors. eta vs tors. theta energy: -47.934 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -622.430468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.430468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.430468 (E_RNA) where: Base-Base interactions energy: -389.294 where: short stacking energy: -213.379 Base-Backbone interact. energy: -2.327 local terms energy: -230.809569 where: bonds (distance) C4'-P energy: -46.307 bonds (distance) P-C4' energy: -52.041 flat angles C4'-P-C4' energy: -48.499 flat angles P-C4'-P energy: -32.174 tors. eta vs tors. theta energy: -51.788 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: 5 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -762.231886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.231886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.631886 (E_RNA) where: Base-Base interactions energy: -448.504 where: short stacking energy: -205.504 Base-Backbone interact. energy: -1.217 local terms energy: -218.910477 where: bonds (distance) C4'-P energy: -38.599 bonds (distance) P-C4' energy: -49.036 flat angles C4'-P-C4' energy: -59.177 flat angles P-C4'-P energy: -30.951 tors. eta vs tors. theta energy: -41.148 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: 7 Temperature: 1.100000 Total energy: -469.548959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.548959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.148959 (E_RNA) where: Base-Base interactions energy: -255.208 where: short stacking energy: -118.218 Base-Backbone interact. energy: -1.449 local terms energy: -189.492099 where: bonds (distance) C4'-P energy: -44.947 bonds (distance) P-C4' energy: -54.918 flat angles C4'-P-C4' energy: -39.346 flat angles P-C4'-P energy: -33.956 tors. eta vs tors. theta energy: -16.326 Dist. restrs. and SS energy: -23.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -605.344566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.344566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.144566 (E_RNA) where: Base-Base interactions energy: -317.728 where: short stacking energy: -156.190 Base-Backbone interact. energy: -0.014 local terms energy: -208.402194 where: bonds (distance) C4'-P energy: -61.177 bonds (distance) P-C4' energy: -35.674 flat angles C4'-P-C4' energy: -40.768 flat angles P-C4'-P energy: -37.755 tors. eta vs tors. theta energy: -33.028 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: 7, replica: 3 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -614.703106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.703106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.103106 (E_RNA) where: Base-Base interactions energy: -370.689 where: short stacking energy: -172.297 Base-Backbone interact. energy: -0.527 local terms energy: -167.887085 where: bonds (distance) C4'-P energy: -31.704 bonds (distance) P-C4' energy: -50.001 flat angles C4'-P-C4' energy: -43.344 flat angles P-C4'-P energy: -10.968 tors. eta vs tors. theta energy: -31.870 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: 9 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -612.487986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.487986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.687986 (E_RNA) where: Base-Base interactions energy: -355.184 where: short stacking energy: -132.681 Base-Backbone interact. energy: -1.178 local terms energy: -173.325723 where: bonds (distance) C4'-P energy: -37.121 bonds (distance) P-C4' energy: -46.631 flat angles C4'-P-C4' energy: -42.843 flat angles P-C4'-P energy: -24.073 tors. eta vs tors. theta energy: -22.658 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: 6 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -500.299974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.299974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.899974 (E_RNA) where: Base-Base interactions energy: -280.506 where: short stacking energy: -142.096 Base-Backbone interact. energy: 0.506 local terms energy: -151.900399 where: bonds (distance) C4'-P energy: -38.249 bonds (distance) P-C4' energy: -38.936 flat angles C4'-P-C4' energy: -34.909 flat angles P-C4'-P energy: -19.151 tors. eta vs tors. theta energy: -20.657 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: 10 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -387.633639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.633639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.633639 (E_RNA) where: Base-Base interactions energy: -205.116 where: short stacking energy: -100.084 Base-Backbone interact. energy: -1.017 local terms energy: -127.501430 where: bonds (distance) C4'-P energy: -29.066 bonds (distance) P-C4' energy: -44.595 flat angles C4'-P-C4' energy: -30.083 flat angles P-C4'-P energy: -20.280 tors. eta vs tors. theta energy: -3.478 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: 8 Temperature: 0.900000 Total energy: -874.804090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.804090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.804090 (E_RNA) where: Base-Base interactions energy: -483.649 where: short stacking energy: -243.248 Base-Backbone interact. energy: -0.659 local terms energy: -255.496219 where: bonds (distance) C4'-P energy: -41.686 bonds (distance) P-C4' energy: -61.855 flat angles C4'-P-C4' energy: -55.338 flat angles P-C4'-P energy: -40.439 tors. eta vs tors. theta energy: -56.178 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -685.533241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.533241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.333241 (E_RNA) where: Base-Base interactions energy: -399.864 where: short stacking energy: -186.782 Base-Backbone interact. energy: -1.029 local terms energy: -223.440300 where: bonds (distance) C4'-P energy: -51.979 bonds (distance) P-C4' energy: -55.969 flat angles C4'-P-C4' energy: -56.117 flat angles P-C4'-P energy: -27.347 tors. eta vs tors. theta energy: -32.028 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: 3, replica: 5 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -780.243010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.243010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.443010 (E_RNA) where: Base-Base interactions energy: -450.030 where: short stacking energy: -215.362 Base-Backbone interact. energy: -1.749 local terms energy: -236.663243 where: bonds (distance) C4'-P energy: -53.280 bonds (distance) P-C4' energy: -48.750 flat angles C4'-P-C4' energy: -51.866 flat angles P-C4'-P energy: -43.159 tors. eta vs tors. theta energy: -39.608 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: 8 Temperature: 1.050000 Total energy: -588.128822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.128822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.128822 (E_RNA) where: Base-Base interactions energy: -354.263 where: short stacking energy: -191.636 Base-Backbone interact. energy: 0.430 local terms energy: -234.295937 where: bonds (distance) C4'-P energy: -46.061 bonds (distance) P-C4' energy: -42.498 flat angles C4'-P-C4' energy: -53.322 flat angles P-C4'-P energy: -37.657 tors. eta vs tors. theta energy: -54.758 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: 8 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -645.103187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.103187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.903187 (E_RNA) where: Base-Base interactions energy: -350.300 where: short stacking energy: -157.806 Base-Backbone interact. energy: -3.588 local terms energy: -212.015106 where: bonds (distance) C4'-P energy: -50.038 bonds (distance) P-C4' energy: -49.851 flat angles C4'-P-C4' energy: -54.453 flat angles P-C4'-P energy: -32.232 tors. eta vs tors. theta energy: -25.441 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: 6, replica: 4 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -493.953871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.953871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.153871 (E_RNA) where: Base-Base interactions energy: -288.835 where: short stacking energy: -153.188 Base-Backbone interact. energy: 0.972 local terms energy: -177.291089 where: bonds (distance) C4'-P energy: -54.907 bonds (distance) P-C4' energy: -38.101 flat angles C4'-P-C4' energy: -37.366 flat angles P-C4'-P energy: -22.759 tors. eta vs tors. theta energy: -24.158 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: 3 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -614.761153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.761153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.761153 (E_RNA) where: Base-Base interactions energy: -343.588 where: short stacking energy: -151.945 Base-Backbone interact. energy: 2.786 local terms energy: -183.959350 where: bonds (distance) C4'-P energy: -40.834 bonds (distance) P-C4' energy: -40.851 flat angles C4'-P-C4' energy: -42.568 flat angles P-C4'-P energy: -28.144 tors. eta vs tors. theta energy: -31.562 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: 9 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -601.507084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.507084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.907084 (E_RNA) where: Base-Base interactions energy: -332.843 where: short stacking energy: -144.116 Base-Backbone interact. energy: -0.850 local terms energy: -192.213707 where: bonds (distance) C4'-P energy: -44.718 bonds (distance) P-C4' energy: -57.442 flat angles C4'-P-C4' energy: -35.294 flat angles P-C4'-P energy: -25.644 tors. eta vs tors. theta energy: -29.115 Dist. restrs. and SS energy: -75.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -521.013491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.013491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.213491 (E_RNA) where: Base-Base interactions energy: -255.193 where: short stacking energy: -128.477 Base-Backbone interact. energy: 2.623 local terms energy: -194.643427 where: bonds (distance) C4'-P energy: -47.124 bonds (distance) P-C4' energy: -57.668 flat angles C4'-P-C4' energy: -39.985 flat angles P-C4'-P energy: -22.842 tors. eta vs tors. theta energy: -27.024 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: 10 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -400.455321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.455321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.855321 (E_RNA) where: Base-Base interactions energy: -189.156 where: short stacking energy: -93.305 Base-Backbone interact. energy: 1.377 local terms energy: -155.076412 where: bonds (distance) C4'-P energy: -50.610 bonds (distance) P-C4' energy: -49.851 flat angles C4'-P-C4' energy: -35.421 flat angles P-C4'-P energy: -16.896 tors. eta vs tors. theta energy: -2.298 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: 9 Temperature: 0.900000 Total energy: -895.822868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.822868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.022868 (E_RNA) where: Base-Base interactions energy: -503.934 where: short stacking energy: -227.289 Base-Backbone interact. energy: -0.200 local terms energy: -254.888429 where: bonds (distance) C4'-P energy: -52.349 bonds (distance) P-C4' energy: -57.758 flat angles C4'-P-C4' energy: -51.134 flat angles P-C4'-P energy: -42.406 tors. eta vs tors. theta energy: -51.241 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -809.422356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.422356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.622356 (E_RNA) where: Base-Base interactions energy: -473.137 where: short stacking energy: -207.538 Base-Backbone interact. energy: 2.842 local terms energy: -247.327426 where: bonds (distance) C4'-P energy: -53.580 bonds (distance) P-C4' energy: -47.399 flat angles C4'-P-C4' energy: -53.099 flat angles P-C4'-P energy: -33.531 tors. eta vs tors. theta energy: -59.718 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: 1 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -648.151312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.151312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.951312 (E_RNA) where: Base-Base interactions energy: -374.611 where: short stacking energy: -171.701 Base-Backbone interact. energy: -1.846 local terms energy: -210.493827 where: bonds (distance) C4'-P energy: -39.585 bonds (distance) P-C4' energy: -52.011 flat angles C4'-P-C4' energy: -50.635 flat angles P-C4'-P energy: -34.528 tors. eta vs tors. theta energy: -33.735 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: 8 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -668.234930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.234930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.034930 (E_RNA) where: Base-Base interactions energy: -351.145 where: short stacking energy: -174.476 Base-Backbone interact. energy: -2.443 local terms energy: -235.446787 where: bonds (distance) C4'-P energy: -55.382 bonds (distance) P-C4' energy: -59.371 flat angles C4'-P-C4' energy: -50.515 flat angles P-C4'-P energy: -27.993 tors. eta vs tors. theta energy: -42.186 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: 5, replica: 2 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -554.729055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.729055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.729055 (E_RNA) where: Base-Base interactions energy: -346.971 where: short stacking energy: -147.646 Base-Backbone interact. energy: -1.197 local terms energy: -206.561230 where: bonds (distance) C4'-P energy: -48.161 bonds (distance) P-C4' energy: -51.548 flat angles C4'-P-C4' energy: -51.560 flat angles P-C4'-P energy: -33.392 tors. eta vs tors. theta energy: -21.900 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: 3 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -663.394428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.394428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.794428 (E_RNA) where: Base-Base interactions energy: -376.487 where: short stacking energy: -158.874 Base-Backbone interact. energy: -0.276 local terms energy: -202.031774 where: bonds (distance) C4'-P energy: -41.579 bonds (distance) P-C4' energy: -58.342 flat angles C4'-P-C4' energy: -47.255 flat angles P-C4'-P energy: -30.746 tors. eta vs tors. theta energy: -24.110 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: 9 Temperature: 1.200000 Total energy: -474.221182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.221182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.221182 (E_RNA) where: Base-Base interactions energy: -256.077 where: short stacking energy: -121.261 Base-Backbone interact. energy: -1.570 local terms energy: -189.574505 where: bonds (distance) C4'-P energy: -45.692 bonds (distance) P-C4' energy: -43.722 flat angles C4'-P-C4' energy: -50.444 flat angles P-C4'-P energy: -33.456 tors. eta vs tors. theta energy: -16.260 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: 8, replica: 9 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -651.452960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.452960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.652960 (E_RNA) where: Base-Base interactions energy: -366.895 where: short stacking energy: -162.056 Base-Backbone interact. energy: 0.140 local terms energy: -192.897903 where: bonds (distance) C4'-P energy: -43.799 bonds (distance) P-C4' energy: -51.943 flat angles C4'-P-C4' energy: -38.461 flat angles P-C4'-P energy: -22.140 tors. eta vs tors. theta energy: -36.556 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: 6 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -538.750391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.750391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.950391 (E_RNA) where: Base-Base interactions energy: -270.503 where: short stacking energy: -129.199 Base-Backbone interact. energy: 0.939 local terms energy: -186.386311 where: bonds (distance) C4'-P energy: -45.930 bonds (distance) P-C4' energy: -52.805 flat angles C4'-P-C4' energy: -38.427 flat angles P-C4'-P energy: -30.604 tors. eta vs tors. theta energy: -18.620 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: 10 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -450.290615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.290615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.090615 (E_RNA) where: Base-Base interactions energy: -221.354 where: short stacking energy: -102.567 Base-Backbone interact. energy: 1.169 local terms energy: -150.906388 where: bonds (distance) C4'-P energy: -37.819 bonds (distance) P-C4' energy: -43.877 flat angles C4'-P-C4' energy: -35.898 flat angles P-C4'-P energy: -22.688 tors. eta vs tors. theta energy: -10.624 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: 7 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -891.775595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.775595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.775595 (E_RNA) where: Base-Base interactions energy: -502.944 where: short stacking energy: -216.047 Base-Backbone interact. energy: -0.678 local terms energy: -253.154011 where: bonds (distance) C4'-P energy: -54.330 bonds (distance) P-C4' energy: -60.424 flat angles C4'-P-C4' energy: -47.471 flat angles P-C4'-P energy: -35.129 tors. eta vs tors. theta energy: -55.801 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -820.691884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.691884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.891884 (E_RNA) where: Base-Base interactions energy: -471.499 where: short stacking energy: -214.803 Base-Backbone interact. energy: 1.221 local terms energy: -258.613056 where: bonds (distance) C4'-P energy: -51.052 bonds (distance) P-C4' energy: -50.840 flat angles C4'-P-C4' energy: -62.284 flat angles P-C4'-P energy: -41.632 tors. eta vs tors. theta energy: -52.806 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: 8 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -689.398043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.398043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.198043 (E_RNA) where: Base-Base interactions energy: -367.736 where: short stacking energy: -194.986 Base-Backbone interact. energy: -1.721 local terms energy: -240.741070 where: bonds (distance) C4'-P energy: -48.513 bonds (distance) P-C4' energy: -60.159 flat angles C4'-P-C4' energy: -45.496 flat angles P-C4'-P energy: -32.722 tors. eta vs tors. theta energy: -53.852 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: 4, replica: 1 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -712.933941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.933941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.133941 (E_RNA) where: Base-Base interactions energy: -424.603 where: short stacking energy: -180.624 Base-Backbone interact. energy: -0.683 local terms energy: -195.848050 where: bonds (distance) C4'-P energy: -37.082 bonds (distance) P-C4' energy: -44.342 flat angles C4'-P-C4' energy: -53.653 flat angles P-C4'-P energy: -22.438 tors. eta vs tors. theta energy: -38.333 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: 5, replica: 3 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -681.754133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.754133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.154133 (E_RNA) where: Base-Base interactions energy: -386.617 where: short stacking energy: -172.464 Base-Backbone interact. energy: -2.554 local terms energy: -207.982706 where: bonds (distance) C4'-P energy: -39.005 bonds (distance) P-C4' energy: -49.869 flat angles C4'-P-C4' energy: -59.651 flat angles P-C4'-P energy: -27.821 tors. eta vs tors. theta energy: -31.638 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: 6, replica: 2 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -525.463082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.463082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.463082 (E_RNA) where: Base-Base interactions energy: -328.328 where: short stacking energy: -155.963 Base-Backbone interact. energy: -1.113 local terms energy: -196.021920 where: bonds (distance) C4'-P energy: -44.161 bonds (distance) P-C4' energy: -46.115 flat angles C4'-P-C4' energy: -47.462 flat angles P-C4'-P energy: -29.736 tors. eta vs tors. theta energy: -28.548 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: 9 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -694.777405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.777405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.777405 (E_RNA) where: Base-Base interactions energy: -387.256 where: short stacking energy: -154.215 Base-Backbone interact. energy: 1.258 local terms energy: -200.779412 where: bonds (distance) C4'-P energy: -42.568 bonds (distance) P-C4' energy: -49.951 flat angles C4'-P-C4' energy: -45.198 flat angles P-C4'-P energy: -25.027 tors. eta vs tors. theta energy: -38.036 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: 4 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -421.031384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.031384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.431384 (E_RNA) where: Base-Base interactions energy: -227.415 where: short stacking energy: -116.179 Base-Backbone interact. energy: -2.695 local terms energy: -178.321539 where: bonds (distance) C4'-P energy: -42.247 bonds (distance) P-C4' energy: -35.574 flat angles C4'-P-C4' energy: -42.553 flat angles P-C4'-P energy: -33.606 tors. eta vs tors. theta energy: -24.341 Dist. restrs. and SS energy: -12.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -514.273142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.273142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.873142 (E_RNA) where: Base-Base interactions energy: -275.263 where: short stacking energy: -131.413 Base-Backbone interact. energy: -2.072 local terms energy: -150.538502 where: bonds (distance) C4'-P energy: -39.264 bonds (distance) P-C4' energy: -46.108 flat angles C4'-P-C4' energy: -32.055 flat angles P-C4'-P energy: -15.481 tors. eta vs tors. theta energy: -17.630 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: 10 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -467.834584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.834584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.634584 (E_RNA) where: Base-Base interactions energy: -222.505 where: short stacking energy: -103.143 Base-Backbone interact. energy: 0.383 local terms energy: -175.512989 where: bonds (distance) C4'-P energy: -39.951 bonds (distance) P-C4' energy: -48.703 flat angles C4'-P-C4' energy: -37.633 flat angles P-C4'-P energy: -31.567 tors. eta vs tors. theta energy: -17.659 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: 7 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -902.644283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.644283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.444283 (E_RNA) where: Base-Base interactions energy: -506.338 where: short stacking energy: -224.148 Base-Backbone interact. energy: -0.216 local terms energy: -262.890261 where: bonds (distance) C4'-P energy: -53.427 bonds (distance) P-C4' energy: -59.100 flat angles C4'-P-C4' energy: -53.441 flat angles P-C4'-P energy: -38.580 tors. eta vs tors. theta energy: -58.342 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -840.048543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.048543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.248543 (E_RNA) where: Base-Base interactions energy: -488.621 where: short stacking energy: -224.983 Base-Backbone interact. energy: -0.434 local terms energy: -259.193013 where: bonds (distance) C4'-P energy: -42.697 bonds (distance) P-C4' energy: -56.025 flat angles C4'-P-C4' energy: -59.258 flat angles P-C4'-P energy: -39.775 tors. eta vs tors. theta energy: -61.437 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: 8 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -733.675932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.675932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.275932 (E_RNA) where: Base-Base interactions energy: -416.803 where: short stacking energy: -182.514 Base-Backbone interact. energy: -0.752 local terms energy: -238.720296 where: bonds (distance) C4'-P energy: -50.457 bonds (distance) P-C4' energy: -42.193 flat angles C4'-P-C4' energy: -63.474 flat angles P-C4'-P energy: -41.790 tors. eta vs tors. theta energy: -40.807 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: 4, replica: 1 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -733.008437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.008437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.808437 (E_RNA) where: Base-Base interactions energy: -407.210 where: short stacking energy: -175.906 Base-Backbone interact. energy: -1.111 local terms energy: -236.487304 where: bonds (distance) C4'-P energy: -49.603 bonds (distance) P-C4' energy: -48.722 flat angles C4'-P-C4' energy: -59.080 flat angles P-C4'-P energy: -34.249 tors. eta vs tors. theta energy: -44.834 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: 5, replica: 3 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -680.136335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.136335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.736335 (E_RNA) where: Base-Base interactions energy: -378.551 where: short stacking energy: -161.837 Base-Backbone interact. energy: -1.295 local terms energy: -213.890235 where: bonds (distance) C4'-P energy: -53.425 bonds (distance) P-C4' energy: -49.702 flat angles C4'-P-C4' energy: -44.857 flat angles P-C4'-P energy: -34.350 tors. eta vs tors. theta energy: -31.556 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: 11 Temperature: 1.150000 Total energy: -744.760540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.760540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.160540 (E_RNA) where: Base-Base interactions energy: -428.947 where: short stacking energy: -188.125 Base-Backbone interact. energy: -0.770 local terms energy: -203.443757 where: bonds (distance) C4'-P energy: -35.167 bonds (distance) P-C4' energy: -53.898 flat angles C4'-P-C4' energy: -49.551 flat angles P-C4'-P energy: -31.480 tors. eta vs tors. theta energy: -33.347 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: 2 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -496.296034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.296034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.296034 (E_RNA) where: Base-Base interactions energy: -302.056 where: short stacking energy: -153.258 Base-Backbone interact. energy: -2.034 local terms energy: -192.206609 where: bonds (distance) C4'-P energy: -50.584 bonds (distance) P-C4' energy: -40.371 flat angles C4'-P-C4' energy: -44.717 flat angles P-C4'-P energy: -29.022 tors. eta vs tors. theta energy: -27.512 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: 6 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -560.612192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.612192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.612192 (E_RNA) where: Base-Base interactions energy: -314.570 where: short stacking energy: -141.593 Base-Backbone interact. energy: 0.648 local terms energy: -165.690890 where: bonds (distance) C4'-P energy: -36.959 bonds (distance) P-C4' energy: -53.434 flat angles C4'-P-C4' energy: -43.354 flat angles P-C4'-P energy: -17.592 tors. eta vs tors. theta energy: -14.352 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: 4 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -334.108624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.108624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.108624 (E_RNA) where: Base-Base interactions energy: -162.663 where: short stacking energy: -98.464 Base-Backbone interact. energy: -0.692 local terms energy: -170.753865 where: bonds (distance) C4'-P energy: -46.377 bonds (distance) P-C4' energy: -50.241 flat angles C4'-P-C4' energy: -37.077 flat angles P-C4'-P energy: -27.560 tors. eta vs tors. theta energy: -9.498 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: 11 Temperature: 1.350000 Total energy: -484.038103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.038103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.638103 (E_RNA) where: Base-Base interactions energy: -240.779 where: short stacking energy: -106.958 Base-Backbone interact. energy: -2.338 local terms energy: -154.521436 where: bonds (distance) C4'-P energy: -36.550 bonds (distance) P-C4' energy: -44.608 flat angles C4'-P-C4' energy: -43.141 flat angles P-C4'-P energy: -19.382 tors. eta vs tors. theta energy: -10.840 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: 12 Temperature: 0.900000 Total energy: -928.113957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.113957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.313957 (E_RNA) where: Base-Base interactions energy: -546.345 where: short stacking energy: -226.105 Base-Backbone interact. energy: 1.152 local terms energy: -246.121107 where: bonds (distance) C4'-P energy: -50.398 bonds (distance) P-C4' energy: -56.640 flat angles C4'-P-C4' energy: -48.767 flat angles P-C4'-P energy: -34.843 tors. eta vs tors. theta energy: -55.473 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -842.480461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.480461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.880461 (E_RNA) where: Base-Base interactions energy: -498.264 where: short stacking energy: -222.669 Base-Backbone interact. energy: -0.388 local terms energy: -250.228681 where: bonds (distance) C4'-P energy: -48.956 bonds (distance) P-C4' energy: -50.198 flat angles C4'-P-C4' energy: -60.029 flat angles P-C4'-P energy: -34.120 tors. eta vs tors. theta energy: -56.926 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: 8 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -764.613320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.613320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.213320 (E_RNA) where: Base-Base interactions energy: -426.556 where: short stacking energy: -215.567 Base-Backbone interact. energy: -0.230 local terms energy: -251.427155 where: bonds (distance) C4'-P energy: -52.502 bonds (distance) P-C4' energy: -48.789 flat angles C4'-P-C4' energy: -58.369 flat angles P-C4'-P energy: -36.165 tors. eta vs tors. theta energy: -55.602 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: 4, replica: 1 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -803.191118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.191118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.991118 (E_RNA) where: Base-Base interactions energy: -466.716 where: short stacking energy: -201.710 Base-Backbone interact. energy: -0.296 local terms energy: -220.979542 where: bonds (distance) C4'-P energy: -41.914 bonds (distance) P-C4' energy: -45.367 flat angles C4'-P-C4' energy: -54.474 flat angles P-C4'-P energy: -27.728 tors. eta vs tors. theta energy: -51.496 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: 9 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -758.983926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.983926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.583926 (E_RNA) where: Base-Base interactions energy: -430.510 where: short stacking energy: -179.228 Base-Backbone interact. energy: 2.702 local terms energy: -217.775961 where: bonds (distance) C4'-P energy: -42.767 bonds (distance) P-C4' energy: -54.495 flat angles C4'-P-C4' energy: -49.957 flat angles P-C4'-P energy: -27.598 tors. eta vs tors. theta energy: -42.959 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: 12 Temperature: 1.150000 Total energy: -667.150801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.150801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.150801 (E_RNA) where: Base-Base interactions energy: -385.247 where: short stacking energy: -175.307 Base-Backbone interact. energy: 2.104 local terms energy: -194.007428 where: bonds (distance) C4'-P energy: -48.985 bonds (distance) P-C4' energy: -42.744 flat angles C4'-P-C4' energy: -37.208 flat angles P-C4'-P energy: -30.091 tors. eta vs tors. theta energy: -34.980 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: 6 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -572.514112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.514112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.114112 (E_RNA) where: Base-Base interactions energy: -299.163 where: short stacking energy: -143.016 Base-Backbone interact. energy: -0.487 local terms energy: -186.463472 where: bonds (distance) C4'-P energy: -43.505 bonds (distance) P-C4' energy: -42.607 flat angles C4'-P-C4' energy: -42.863 flat angles P-C4'-P energy: -20.083 tors. eta vs tors. theta energy: -37.405 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: 2 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -522.441837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.441837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.441837 (E_RNA) where: Base-Base interactions energy: -327.982 where: short stacking energy: -152.511 Base-Backbone interact. energy: -0.278 local terms energy: -194.181590 where: bonds (distance) C4'-P energy: -43.652 bonds (distance) P-C4' energy: -54.543 flat angles C4'-P-C4' energy: -38.470 flat angles P-C4'-P energy: -19.075 tors. eta vs tors. theta energy: -38.442 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: 10 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -528.893763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.893763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.493763 (E_RNA) where: Base-Base interactions energy: -277.325 where: short stacking energy: -116.624 Base-Backbone interact. energy: -2.320 local terms energy: -162.849367 where: bonds (distance) C4'-P energy: -49.248 bonds (distance) P-C4' energy: -45.658 flat angles C4'-P-C4' energy: -45.816 flat angles P-C4'-P energy: -11.984 tors. eta vs tors. theta energy: -10.143 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: 12 Temperature: 1.350000 Total energy: -300.039953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.039953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.039953 (E_RNA) where: Base-Base interactions energy: -161.222 where: short stacking energy: -101.116 Base-Backbone interact. energy: -1.444 local terms energy: -137.374584 where: bonds (distance) C4'-P energy: -49.531 bonds (distance) P-C4' energy: -36.049 flat angles C4'-P-C4' energy: -36.030 flat angles P-C4'-P energy: -20.977 tors. eta vs tors. theta energy: 5.212 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: 7 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -940.445564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.445564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.645564 (E_RNA) where: Base-Base interactions energy: -552.119 where: short stacking energy: -241.271 Base-Backbone interact. energy: -0.416 local terms energy: -251.110686 where: bonds (distance) C4'-P energy: -50.087 bonds (distance) P-C4' energy: -53.733 flat angles C4'-P-C4' energy: -54.850 flat angles P-C4'-P energy: -35.720 tors. eta vs tors. theta energy: -56.720 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -793.507860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.507860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.107860 (E_RNA) where: Base-Base interactions energy: -463.891 where: short stacking energy: -230.132 Base-Backbone interact. energy: 0.759 local terms energy: -243.975652 where: bonds (distance) C4'-P energy: -51.228 bonds (distance) P-C4' energy: -55.472 flat angles C4'-P-C4' energy: -53.233 flat angles P-C4'-P energy: -37.129 tors. eta vs tors. theta energy: -46.914 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: 3, replica: 5 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -813.054919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.054919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.254919 (E_RNA) where: Base-Base interactions energy: -470.117 where: short stacking energy: -216.967 Base-Backbone interact. energy: -0.570 local terms energy: -250.567861 where: bonds (distance) C4'-P energy: -50.961 bonds (distance) P-C4' energy: -57.566 flat angles C4'-P-C4' energy: -49.917 flat angles P-C4'-P energy: -34.958 tors. eta vs tors. theta energy: -57.166 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: 1 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -789.456940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.456940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.056940 (E_RNA) where: Base-Base interactions energy: -456.872 where: short stacking energy: -176.665 Base-Backbone interact. energy: -0.751 local terms energy: -218.433935 where: bonds (distance) C4'-P energy: -52.330 bonds (distance) P-C4' energy: -43.308 flat angles C4'-P-C4' energy: -47.402 flat angles P-C4'-P energy: -39.741 tors. eta vs tors. theta energy: -35.652 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: 9 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -799.978771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.978771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.178771 (E_RNA) where: Base-Base interactions energy: -458.845 where: short stacking energy: -183.310 Base-Backbone interact. energy: -2.078 local terms energy: -229.256078 where: bonds (distance) C4'-P energy: -42.708 bonds (distance) P-C4' energy: -54.486 flat angles C4'-P-C4' energy: -53.659 flat angles P-C4'-P energy: -34.991 tors. eta vs tors. theta energy: -43.413 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: 13 Temperature: 1.150000 Total energy: -686.540762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.540762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.940762 (E_RNA) where: Base-Base interactions energy: -371.549 where: short stacking energy: -164.015 Base-Backbone interact. energy: -2.410 local terms energy: -227.981901 where: bonds (distance) C4'-P energy: -51.891 bonds (distance) P-C4' energy: -45.109 flat angles C4'-P-C4' energy: -53.221 flat angles P-C4'-P energy: -48.540 tors. eta vs tors. theta energy: -29.221 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: 6 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -602.104745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.104745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.504745 (E_RNA) where: Base-Base interactions energy: -333.128 where: short stacking energy: -151.685 Base-Backbone interact. energy: -1.400 local terms energy: -173.977531 where: bonds (distance) C4'-P energy: -43.789 bonds (distance) P-C4' energy: -47.466 flat angles C4'-P-C4' energy: -39.528 flat angles P-C4'-P energy: -19.334 tors. eta vs tors. theta energy: -23.861 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: 8, replica: 10 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -596.657848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.657848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.457848 (E_RNA) where: Base-Base interactions energy: -309.279 where: short stacking energy: -141.809 Base-Backbone interact. energy: 1.219 local terms energy: -200.397721 where: bonds (distance) C4'-P energy: -44.221 bonds (distance) P-C4' energy: -59.273 flat angles C4'-P-C4' energy: -39.007 flat angles P-C4'-P energy: -37.903 tors. eta vs tors. theta energy: -19.994 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: 2 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -511.727457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.727457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.727457 (E_RNA) where: Base-Base interactions energy: -330.109 where: short stacking energy: -168.644 Base-Backbone interact. energy: -1.120 local terms energy: -180.498505 where: bonds (distance) C4'-P energy: -41.898 bonds (distance) P-C4' energy: -43.925 flat angles C4'-P-C4' energy: -45.323 flat angles P-C4'-P energy: -17.472 tors. eta vs tors. theta energy: -31.880 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: 4 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -434.766093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.766093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.766093 (E_RNA) where: Base-Base interactions energy: -208.423 where: short stacking energy: -89.231 Base-Backbone interact. energy: -0.797 local terms energy: -144.546513 where: bonds (distance) C4'-P energy: -38.697 bonds (distance) P-C4' energy: -42.391 flat angles C4'-P-C4' energy: -45.016 flat angles P-C4'-P energy: -25.643 tors. eta vs tors. theta energy: 7.201 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: 14 Temperature: 0.900000 Total energy: -958.876444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.876444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.876444 (E_RNA) where: Base-Base interactions energy: -571.415 where: short stacking energy: -258.154 Base-Backbone interact. energy: -0.838 local terms energy: -251.622653 where: bonds (distance) C4'-P energy: -48.414 bonds (distance) P-C4' energy: -41.020 flat angles C4'-P-C4' energy: -58.141 flat angles P-C4'-P energy: -40.504 tors. eta vs tors. theta energy: -63.545 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -786.789511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.789511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.789511 (E_RNA) where: Base-Base interactions energy: -445.292 where: short stacking energy: -191.763 Base-Backbone interact. energy: -2.226 local terms energy: -249.270875 where: bonds (distance) C4'-P energy: -50.943 bonds (distance) P-C4' energy: -59.545 flat angles C4'-P-C4' energy: -48.265 flat angles P-C4'-P energy: -44.589 tors. eta vs tors. theta energy: -45.930 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: 3, replica: 1 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -828.804083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.804083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.404083 (E_RNA) where: Base-Base interactions energy: -471.187 where: short stacking energy: -210.468 Base-Backbone interact. energy: -0.146 local terms energy: -244.071844 where: bonds (distance) C4'-P energy: -49.301 bonds (distance) P-C4' energy: -52.883 flat angles C4'-P-C4' energy: -50.038 flat angles P-C4'-P energy: -36.494 tors. eta vs tors. theta energy: -55.355 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: 4, replica: 5 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -799.407809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.407809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.607809 (E_RNA) where: Base-Base interactions energy: -476.594 where: short stacking energy: -211.500 Base-Backbone interact. energy: -0.672 local terms energy: -230.341996 where: bonds (distance) C4'-P energy: -37.783 bonds (distance) P-C4' energy: -49.425 flat angles C4'-P-C4' energy: -51.988 flat angles P-C4'-P energy: -42.613 tors. eta vs tors. theta energy: -48.534 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: 14 Temperature: 1.100000 Total energy: -790.828086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.828086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.628086 (E_RNA) where: Base-Base interactions energy: -449.693 where: short stacking energy: -190.490 Base-Backbone interact. energy: 0.222 local terms energy: -226.157220 where: bonds (distance) C4'-P energy: -42.023 bonds (distance) P-C4' energy: -54.929 flat angles C4'-P-C4' energy: -45.356 flat angles P-C4'-P energy: -32.990 tors. eta vs tors. theta energy: -50.860 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: 14 Temperature: 1.150000 Total energy: -681.154200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.154200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.354200 (E_RNA) where: Base-Base interactions energy: -394.118 where: short stacking energy: -184.516 Base-Backbone interact. energy: 3.068 local terms energy: -207.304371 where: bonds (distance) C4'-P energy: -42.222 bonds (distance) P-C4' energy: -46.273 flat angles C4'-P-C4' energy: -43.712 flat angles P-C4'-P energy: -34.771 tors. eta vs tors. theta energy: -40.326 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: 7, replica: 6 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -607.387432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.387432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.187432 (E_RNA) where: Base-Base interactions energy: -335.694 where: short stacking energy: -152.493 Base-Backbone interact. energy: 1.366 local terms energy: -175.859019 where: bonds (distance) C4'-P energy: -37.131 bonds (distance) P-C4' energy: -44.122 flat angles C4'-P-C4' energy: -53.706 flat angles P-C4'-P energy: -21.568 tors. eta vs tors. theta energy: -19.332 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: 8, replica: 10 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -601.292586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.292586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.692586 (E_RNA) where: Base-Base interactions energy: -321.683 where: short stacking energy: -133.277 Base-Backbone interact. energy: -0.660 local terms energy: -176.349485 where: bonds (distance) C4'-P energy: -30.308 bonds (distance) P-C4' energy: -48.708 flat angles C4'-P-C4' energy: -52.721 flat angles P-C4'-P energy: -23.334 tors. eta vs tors. theta energy: -21.279 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: 4 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -526.201136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.201136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.401136 (E_RNA) where: Base-Base interactions energy: -278.571 where: short stacking energy: -128.328 Base-Backbone interact. energy: -2.812 local terms energy: -162.018255 where: bonds (distance) C4'-P energy: -35.814 bonds (distance) P-C4' energy: -50.502 flat angles C4'-P-C4' energy: -32.192 flat angles P-C4'-P energy: -19.243 tors. eta vs tors. theta energy: -24.267 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: 2 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -445.543576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.543576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.543576 (E_RNA) where: Base-Base interactions energy: -248.542 where: short stacking energy: -123.349 Base-Backbone interact. energy: 0.217 local terms energy: -197.218044 where: bonds (distance) C4'-P energy: -46.438 bonds (distance) P-C4' energy: -48.939 flat angles C4'-P-C4' energy: -47.940 flat angles P-C4'-P energy: -30.528 tors. eta vs tors. theta energy: -23.373 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: 7 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -966.910608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.910608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.110608 (E_RNA) where: Base-Base interactions energy: -556.800 where: short stacking energy: -258.508 Base-Backbone interact. energy: -0.569 local terms energy: -272.741364 where: bonds (distance) C4'-P energy: -53.520 bonds (distance) P-C4' energy: -55.754 flat angles C4'-P-C4' energy: -59.700 flat angles P-C4'-P energy: -36.519 tors. eta vs tors. theta energy: -67.248 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -845.058366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.058366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.058366 (E_RNA) where: Base-Base interactions energy: -491.640 where: short stacking energy: -224.540 Base-Backbone interact. energy: -2.879 local terms energy: -233.538999 where: bonds (distance) C4'-P energy: -36.384 bonds (distance) P-C4' energy: -56.668 flat angles C4'-P-C4' energy: -57.429 flat angles P-C4'-P energy: -29.339 tors. eta vs tors. theta energy: -53.718 Dist. restrs. and SS energy: -117.000 (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: 15 Temperature: 1.000000 Total energy: -770.538182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.538182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.338182 (E_RNA) where: Base-Base interactions energy: -460.719 where: short stacking energy: -201.922 Base-Backbone interact. energy: -0.803 local terms energy: -220.815668 where: bonds (distance) C4'-P energy: -45.140 bonds (distance) P-C4' energy: -44.194 flat angles C4'-P-C4' energy: -50.639 flat angles P-C4'-P energy: -33.700 tors. eta vs tors. theta energy: -47.143 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: 9 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -776.766193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.766193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.766193 (E_RNA) where: Base-Base interactions energy: -433.342 where: short stacking energy: -188.571 Base-Backbone interact. energy: -0.201 local terms energy: -235.222880 where: bonds (distance) C4'-P energy: -50.371 bonds (distance) P-C4' energy: -49.700 flat angles C4'-P-C4' energy: -54.753 flat angles P-C4'-P energy: -36.262 tors. eta vs tors. theta energy: -44.137 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: 5 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -821.695716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.695716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.495716 (E_RNA) where: Base-Base interactions energy: -506.730 where: short stacking energy: -207.078 Base-Backbone interact. energy: 0.557 local terms energy: -227.322368 where: bonds (distance) C4'-P energy: -46.118 bonds (distance) P-C4' energy: -50.157 flat angles C4'-P-C4' energy: -42.328 flat angles P-C4'-P energy: -36.742 tors. eta vs tors. theta energy: -51.978 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: 3 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -706.062890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.062890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.262890 (E_RNA) where: Base-Base interactions energy: -405.812 where: short stacking energy: -182.061 Base-Backbone interact. energy: 6.246 local terms energy: -223.697137 where: bonds (distance) C4'-P energy: -50.099 bonds (distance) P-C4' energy: -46.064 flat angles C4'-P-C4' energy: -50.319 flat angles P-C4'-P energy: -31.797 tors. eta vs tors. theta energy: -45.417 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: 7, replica: 6 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -586.268188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.268188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.268188 (E_RNA) where: Base-Base interactions energy: -294.594 where: short stacking energy: -129.027 Base-Backbone interact. energy: -0.920 local terms energy: -200.753758 where: bonds (distance) C4'-P energy: -40.104 bonds (distance) P-C4' energy: -53.444 flat angles C4'-P-C4' energy: -45.178 flat angles P-C4'-P energy: -32.122 tors. eta vs tors. theta energy: -29.906 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: 10 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -624.194797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.194797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.794797 (E_RNA) where: Base-Base interactions energy: -341.229 where: short stacking energy: -136.051 Base-Backbone interact. energy: 1.162 local terms energy: -179.727889 where: bonds (distance) C4'-P energy: -42.448 bonds (distance) P-C4' energy: -49.454 flat angles C4'-P-C4' energy: -46.210 flat angles P-C4'-P energy: -22.596 tors. eta vs tors. theta energy: -19.021 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: 4 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -568.408655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.408655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.008655 (E_RNA) where: Base-Base interactions energy: -308.013 where: short stacking energy: -146.382 Base-Backbone interact. energy: -1.254 local terms energy: -172.741259 where: bonds (distance) C4'-P energy: -38.948 bonds (distance) P-C4' energy: -42.080 flat angles C4'-P-C4' energy: -46.314 flat angles P-C4'-P energy: -20.404 tors. eta vs tors. theta energy: -24.995 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: 15 Temperature: 1.350000 Total energy: -402.457947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.457947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.457947 (E_RNA) where: Base-Base interactions energy: -259.461 where: short stacking energy: -108.008 Base-Backbone interact. energy: -1.491 local terms energy: -141.506025 where: bonds (distance) C4'-P energy: -53.858 bonds (distance) P-C4' energy: -27.852 flat angles C4'-P-C4' energy: -28.040 flat angles P-C4'-P energy: -26.296 tors. eta vs tors. theta energy: -5.460 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: 7 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -955.978918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.978918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.978918 (E_RNA) where: Base-Base interactions energy: -562.644 where: short stacking energy: -255.317 Base-Backbone interact. energy: 2.597 local terms energy: -260.932159 where: bonds (distance) C4'-P energy: -49.873 bonds (distance) P-C4' energy: -57.735 flat angles C4'-P-C4' energy: -53.739 flat angles P-C4'-P energy: -36.295 tors. eta vs tors. theta energy: -63.290 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -860.212611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.212611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.612611 (E_RNA) where: Base-Base interactions energy: -490.069 where: short stacking energy: -229.179 Base-Backbone interact. energy: -1.140 local terms energy: -248.403141 where: bonds (distance) C4'-P energy: -45.495 bonds (distance) P-C4' energy: -54.421 flat angles C4'-P-C4' energy: -54.047 flat angles P-C4'-P energy: -36.277 tors. eta vs tors. theta energy: -58.164 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: 3, replica: 9 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -830.774323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.774323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.174323 (E_RNA) where: Base-Base interactions energy: -491.300 where: short stacking energy: -232.030 Base-Backbone interact. energy: -1.056 local terms energy: -226.819134 where: bonds (distance) C4'-P energy: -43.528 bonds (distance) P-C4' energy: -46.519 flat angles C4'-P-C4' energy: -52.299 flat angles P-C4'-P energy: -30.665 tors. eta vs tors. theta energy: -53.808 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: 4, replica: 8 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -763.497178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.497178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.297178 (E_RNA) where: Base-Base interactions energy: -452.228 where: short stacking energy: -216.340 Base-Backbone interact. energy: 0.209 local terms energy: -223.277732 where: bonds (distance) C4'-P energy: -42.026 bonds (distance) P-C4' energy: -49.269 flat angles C4'-P-C4' energy: -53.826 flat angles P-C4'-P energy: -22.885 tors. eta vs tors. theta energy: -55.272 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: 5, replica: 5 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -791.805081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.805081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.205081 (E_RNA) where: Base-Base interactions energy: -459.073 where: short stacking energy: -210.508 Base-Backbone interact. energy: -1.227 local terms energy: -237.905354 where: bonds (distance) C4'-P energy: -47.936 bonds (distance) P-C4' energy: -54.627 flat angles C4'-P-C4' energy: -54.902 flat angles P-C4'-P energy: -32.054 tors. eta vs tors. theta energy: -48.386 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: 16 Temperature: 1.150000 Total energy: -698.361380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.361380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.761380 (E_RNA) where: Base-Base interactions energy: -387.708 where: short stacking energy: -191.640 Base-Backbone interact. energy: -1.260 local terms energy: -224.793610 where: bonds (distance) C4'-P energy: -54.959 bonds (distance) P-C4' energy: -49.342 flat angles C4'-P-C4' energy: -43.320 flat angles P-C4'-P energy: -28.796 tors. eta vs tors. theta energy: -48.376 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: 10 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -692.680079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.680079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.280079 (E_RNA) where: Base-Base interactions energy: -397.478 where: short stacking energy: -171.574 Base-Backbone interact. energy: 0.697 local terms energy: -182.499350 where: bonds (distance) C4'-P energy: -36.833 bonds (distance) P-C4' energy: -45.974 flat angles C4'-P-C4' energy: -50.440 flat angles P-C4'-P energy: -20.116 tors. eta vs tors. theta energy: -29.136 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: 6 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -596.400977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.400977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.600977 (E_RNA) where: Base-Base interactions energy: -313.669 where: short stacking energy: -132.257 Base-Backbone interact. energy: 0.600 local terms energy: -191.532040 where: bonds (distance) C4'-P energy: -47.210 bonds (distance) P-C4' energy: -46.922 flat angles C4'-P-C4' energy: -44.134 flat angles P-C4'-P energy: -29.394 tors. eta vs tors. theta energy: -23.874 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: 16 Temperature: 1.300000 Total energy: -585.741361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.741361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.941361 (E_RNA) where: Base-Base interactions energy: -315.430 where: short stacking energy: -123.904 Base-Backbone interact. energy: -2.406 local terms energy: -176.105517 where: bonds (distance) C4'-P energy: -44.510 bonds (distance) P-C4' energy: -45.410 flat angles C4'-P-C4' energy: -39.877 flat angles P-C4'-P energy: -20.143 tors. eta vs tors. theta energy: -26.166 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: 16 Temperature: 1.350000 Total energy: -356.873117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.873117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.873117 (E_RNA) where: Base-Base interactions energy: -173.418 where: short stacking energy: -94.165 Base-Backbone interact. energy: -0.174 local terms energy: -183.281386 where: bonds (distance) C4'-P energy: -38.439 bonds (distance) P-C4' energy: -51.976 flat angles C4'-P-C4' energy: -48.868 flat angles P-C4'-P energy: -37.531 tors. eta vs tors. theta energy: -6.468 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: 7 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -977.201541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.201541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.401541 (E_RNA) where: Base-Base interactions energy: -583.592 where: short stacking energy: -268.158 Base-Backbone interact. energy: 2.587 local terms energy: -259.396745 where: bonds (distance) C4'-P energy: -51.540 bonds (distance) P-C4' energy: -44.419 flat angles C4'-P-C4' energy: -57.786 flat angles P-C4'-P energy: -41.459 tors. eta vs tors. theta energy: -64.193 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -839.207832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.207832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.207832 (E_RNA) where: Base-Base interactions energy: -484.745 where: short stacking energy: -210.078 Base-Backbone interact. energy: -1.428 local terms energy: -227.035722 where: bonds (distance) C4'-P energy: -45.012 bonds (distance) P-C4' energy: -50.719 flat angles C4'-P-C4' energy: -49.640 flat angles P-C4'-P energy: -31.405 tors. eta vs tors. theta energy: -50.260 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -827.083341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.083341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.483341 (E_RNA) where: Base-Base interactions energy: -476.509 where: short stacking energy: -220.576 Base-Backbone interact. energy: 3.325 local terms energy: -242.299108 where: bonds (distance) C4'-P energy: -45.030 bonds (distance) P-C4' energy: -52.021 flat angles C4'-P-C4' energy: -57.891 flat angles P-C4'-P energy: -30.690 tors. eta vs tors. theta energy: -56.666 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: 4, replica: 5 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -864.988789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.988789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.188789 (E_RNA) where: Base-Base interactions energy: -532.183 where: short stacking energy: -228.021 Base-Backbone interact. energy: -2.427 local terms energy: -229.578947 where: bonds (distance) C4'-P energy: -50.676 bonds (distance) P-C4' energy: -52.688 flat angles C4'-P-C4' energy: -47.377 flat angles P-C4'-P energy: -28.854 tors. eta vs tors. theta energy: -49.983 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: 5, replica: 8 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -734.650572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.650572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.650572 (E_RNA) where: Base-Base interactions energy: -399.229 where: short stacking energy: -199.217 Base-Backbone interact. energy: -0.685 local terms energy: -244.736460 where: bonds (distance) C4'-P energy: -53.146 bonds (distance) P-C4' energy: -52.647 flat angles C4'-P-C4' energy: -50.122 flat angles P-C4'-P energy: -32.582 tors. eta vs tors. theta energy: -56.239 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: 10 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -797.839379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.839379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.839379 (E_RNA) where: Base-Base interactions energy: -433.477 where: short stacking energy: -202.522 Base-Backbone interact. energy: -0.589 local terms energy: -237.773215 where: bonds (distance) C4'-P energy: -44.535 bonds (distance) P-C4' energy: -54.712 flat angles C4'-P-C4' energy: -50.900 flat angles P-C4'-P energy: -34.608 tors. eta vs tors. theta energy: -53.018 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -650.697950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.697950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.697950 (E_RNA) where: Base-Base interactions energy: -352.085 where: short stacking energy: -161.397 Base-Backbone interact. energy: -0.713 local terms energy: -216.900459 where: bonds (distance) C4'-P energy: -55.056 bonds (distance) P-C4' energy: -42.452 flat angles C4'-P-C4' energy: -46.267 flat angles P-C4'-P energy: -31.789 tors. eta vs tors. theta energy: -41.337 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: 8, replica: 4 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -636.493274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.493274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.893274 (E_RNA) where: Base-Base interactions energy: -321.105 where: short stacking energy: -148.633 Base-Backbone interact. energy: -2.485 local terms energy: -219.302833 where: bonds (distance) C4'-P energy: -43.671 bonds (distance) P-C4' energy: -52.083 flat angles C4'-P-C4' energy: -58.313 flat angles P-C4'-P energy: -33.026 tors. eta vs tors. theta energy: -32.210 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: 6 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -587.575123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.575123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.775123 (E_RNA) where: Base-Base interactions energy: -319.539 where: short stacking energy: -132.843 Base-Backbone interact. energy: -1.939 local terms energy: -174.296680 where: bonds (distance) C4'-P energy: -39.630 bonds (distance) P-C4' energy: -53.041 flat angles C4'-P-C4' energy: -44.497 flat angles P-C4'-P energy: -22.020 tors. eta vs tors. theta energy: -15.109 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: 17 Temperature: 1.350000 Total energy: -479.980718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.980718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.580718 (E_RNA) where: Base-Base interactions energy: -277.554 where: short stacking energy: -99.768 Base-Backbone interact. energy: 0.256 local terms energy: -161.282880 where: bonds (distance) C4'-P energy: -41.449 bonds (distance) P-C4' energy: -45.176 flat angles C4'-P-C4' energy: -37.886 flat angles P-C4'-P energy: -22.870 tors. eta vs tors. theta energy: -13.902 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: 7 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -979.239638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.239638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.439638 (E_RNA) where: Base-Base interactions energy: -568.253 where: short stacking energy: -255.244 Base-Backbone interact. energy: -0.465 local terms energy: -273.721972 where: bonds (distance) C4'-P energy: -47.305 bonds (distance) P-C4' energy: -58.929 flat angles C4'-P-C4' energy: -59.053 flat angles P-C4'-P energy: -42.169 tors. eta vs tors. theta energy: -66.266 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -863.054491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.054491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.054491 (E_RNA) where: Base-Base interactions energy: -506.502 where: short stacking energy: -226.099 Base-Backbone interact. energy: -1.169 local terms energy: -229.384148 where: bonds (distance) C4'-P energy: -46.808 bonds (distance) P-C4' energy: -45.632 flat angles C4'-P-C4' energy: -49.274 flat angles P-C4'-P energy: -33.059 tors. eta vs tors. theta energy: -54.611 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -893.253094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.253094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.053094 (E_RNA) where: Base-Base interactions energy: -555.250 where: short stacking energy: -230.211 Base-Backbone interact. energy: -0.934 local terms energy: -230.868739 where: bonds (distance) C4'-P energy: -48.445 bonds (distance) P-C4' energy: -47.092 flat angles C4'-P-C4' energy: -47.851 flat angles P-C4'-P energy: -36.350 tors. eta vs tors. theta energy: -51.131 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: 9 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -814.672311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.672311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.472311 (E_RNA) where: Base-Base interactions energy: -465.597 where: short stacking energy: -209.603 Base-Backbone interact. energy: -0.331 local terms energy: -233.544220 where: bonds (distance) C4'-P energy: -46.743 bonds (distance) P-C4' energy: -52.868 flat angles C4'-P-C4' energy: -51.041 flat angles P-C4'-P energy: -37.766 tors. eta vs tors. theta energy: -45.126 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: 10 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -805.698370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.698370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.098370 (E_RNA) where: Base-Base interactions energy: -454.694 where: short stacking energy: -194.765 Base-Backbone interact. energy: -0.509 local terms energy: -229.895529 where: bonds (distance) C4'-P energy: -44.938 bonds (distance) P-C4' energy: -43.155 flat angles C4'-P-C4' energy: -53.299 flat angles P-C4'-P energy: -39.720 tors. eta vs tors. theta energy: -48.783 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: 6, replica: 8 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -678.801850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.801850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.201850 (E_RNA) where: Base-Base interactions energy: -377.841 where: short stacking energy: -175.255 Base-Backbone interact. energy: -1.653 local terms energy: -214.708038 where: bonds (distance) C4'-P energy: -53.275 bonds (distance) P-C4' energy: -41.834 flat angles C4'-P-C4' energy: -51.946 flat angles P-C4'-P energy: -32.006 tors. eta vs tors. theta energy: -35.647 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: 18 Temperature: 1.200000 Total energy: -638.290195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.290195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.490195 (E_RNA) where: Base-Base interactions energy: -360.271 where: short stacking energy: -162.991 Base-Backbone interact. energy: -1.354 local terms energy: -184.865123 where: bonds (distance) C4'-P energy: -42.684 bonds (distance) P-C4' energy: -33.477 flat angles C4'-P-C4' energy: -52.666 flat angles P-C4'-P energy: -29.493 tors. eta vs tors. theta energy: -26.546 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: 18 Temperature: 1.250000 Total energy: -667.890715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.890715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.890715 (E_RNA) where: Base-Base interactions energy: -373.537 where: short stacking energy: -177.180 Base-Backbone interact. energy: -1.190 local terms energy: -212.164110 where: bonds (distance) C4'-P energy: -44.487 bonds (distance) P-C4' energy: -51.602 flat angles C4'-P-C4' energy: -44.238 flat angles P-C4'-P energy: -26.573 tors. eta vs tors. theta energy: -45.264 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: 6 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -590.646524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.646524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.846524 (E_RNA) where: Base-Base interactions energy: -308.917 where: short stacking energy: -134.590 Base-Backbone interact. energy: 1.065 local terms energy: -190.994352 where: bonds (distance) C4'-P energy: -38.223 bonds (distance) P-C4' energy: -49.416 flat angles C4'-P-C4' energy: -40.466 flat angles P-C4'-P energy: -24.007 tors. eta vs tors. theta energy: -38.882 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: 18 Temperature: 1.350000 Total energy: -497.267829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.267829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.467829 (E_RNA) where: Base-Base interactions energy: -280.222 where: short stacking energy: -134.517 Base-Backbone interact. energy: 1.767 local terms energy: -181.012233 where: bonds (distance) C4'-P energy: -46.062 bonds (distance) P-C4' energy: -40.206 flat angles C4'-P-C4' energy: -37.463 flat angles P-C4'-P energy: -35.335 tors. eta vs tors. theta energy: -21.947 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: 1, replica: 7 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -959.401659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.401659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.801659 (E_RNA) where: Base-Base interactions energy: -555.622 where: short stacking energy: -254.924 Base-Backbone interact. energy: 0.715 local terms energy: -274.894879 where: bonds (distance) C4'-P energy: -55.243 bonds (distance) P-C4' energy: -58.510 flat angles C4'-P-C4' energy: -56.845 flat angles P-C4'-P energy: -34.972 tors. eta vs tors. theta energy: -69.325 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -915.259695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.259695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.659695 (E_RNA) where: Base-Base interactions energy: -559.850 where: short stacking energy: -237.554 Base-Backbone interact. energy: -0.893 local terms energy: -251.916270 where: bonds (distance) C4'-P energy: -57.486 bonds (distance) P-C4' energy: -35.744 flat angles C4'-P-C4' energy: -54.024 flat angles P-C4'-P energy: -39.084 tors. eta vs tors. theta energy: -65.578 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: 19 Temperature: 1.000000 Total energy: -825.409129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.409129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.609129 (E_RNA) where: Base-Base interactions energy: -474.757 where: short stacking energy: -203.248 Base-Backbone interact. energy: -0.653 local terms energy: -222.198852 where: bonds (distance) C4'-P energy: -44.199 bonds (distance) P-C4' energy: -44.827 flat angles C4'-P-C4' energy: -53.533 flat angles P-C4'-P energy: -21.874 tors. eta vs tors. theta energy: -57.765 Dist. restrs. and SS energy: -127.800 (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: 19 Temperature: 1.050000 Total energy: -813.043818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.043818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.643818 (E_RNA) where: Base-Base interactions energy: -459.006 where: short stacking energy: -197.841 Base-Backbone interact. energy: -1.602 local terms energy: -230.035980 where: bonds (distance) C4'-P energy: -47.661 bonds (distance) P-C4' energy: -53.514 flat angles C4'-P-C4' energy: -49.507 flat angles P-C4'-P energy: -39.989 tors. eta vs tors. theta energy: -39.365 Dist. restrs. and SS energy: -122.400 (S_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: 19 Temperature: 1.100000 Total energy: -808.701482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.701482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.301482 (E_RNA) where: Base-Base interactions energy: -466.013 where: short stacking energy: -192.032 Base-Backbone interact. energy: -1.025 local terms energy: -219.263883 where: bonds (distance) C4'-P energy: -43.175 bonds (distance) P-C4' energy: -40.661 flat angles C4'-P-C4' energy: -53.923 flat angles P-C4'-P energy: -26.427 tors. eta vs tors. theta energy: -55.077 Dist. restrs. and SS energy: -122.400 (S_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: 19 Temperature: 1.150000 Total energy: -709.794189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.794189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.794189 (E_RNA) where: Base-Base interactions energy: -397.371 where: short stacking energy: -176.158 Base-Backbone interact. energy: -0.776 local terms energy: -212.647818 where: bonds (distance) C4'-P energy: -41.461 bonds (distance) P-C4' energy: -43.020 flat angles C4'-P-C4' energy: -54.144 flat angles P-C4'-P energy: -27.235 tors. eta vs tors. theta energy: -46.787 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: 4 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -628.653371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.653371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.053371 (E_RNA) where: Base-Base interactions energy: -326.240 where: short stacking energy: -162.197 Base-Backbone interact. energy: -0.320 local terms energy: -217.493405 where: bonds (distance) C4'-P energy: -46.164 bonds (distance) P-C4' energy: -53.462 flat angles C4'-P-C4' energy: -45.106 flat angles P-C4'-P energy: -35.414 tors. eta vs tors. theta energy: -37.348 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: 19 Temperature: 1.250000 Total energy: -625.971272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.971272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.771272 (E_RNA) where: Base-Base interactions energy: -347.433 where: short stacking energy: -155.437 Base-Backbone interact. energy: -1.515 local terms energy: -188.823518 where: bonds (distance) C4'-P energy: -41.291 bonds (distance) P-C4' energy: -50.783 flat angles C4'-P-C4' energy: -46.425 flat angles P-C4'-P energy: -22.270 tors. eta vs tors. theta energy: -28.055 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: 6 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -585.134592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.134592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.334592 (E_RNA) where: Base-Base interactions energy: -320.373 where: short stacking energy: -135.801 Base-Backbone interact. energy: -0.571 local terms energy: -172.391173 where: bonds (distance) C4'-P energy: -33.883 bonds (distance) P-C4' energy: -48.517 flat angles C4'-P-C4' energy: -45.800 flat angles P-C4'-P energy: -21.180 tors. eta vs tors. theta energy: -23.011 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: 10, replica: 2 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -524.365794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.365794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.965794 (E_RNA) where: Base-Base interactions energy: -286.919 where: short stacking energy: -127.156 Base-Backbone interact. energy: -0.495 local terms energy: -186.551537 where: bonds (distance) C4'-P energy: -49.287 bonds (distance) P-C4' energy: -38.226 flat angles C4'-P-C4' energy: -41.807 flat angles P-C4'-P energy: -26.691 tors. eta vs tors. theta energy: -30.540 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: 20 Temperature: 0.900000 Total energy: -963.435604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.435604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.635604 (E_RNA) where: Base-Base interactions energy: -560.605 where: short stacking energy: -267.117 Base-Backbone interact. energy: -1.459 local terms energy: -264.571703 where: bonds (distance) C4'-P energy: -45.651 bonds (distance) P-C4' energy: -58.176 flat angles C4'-P-C4' energy: -52.682 flat angles P-C4'-P energy: -40.211 tors. eta vs tors. theta energy: -67.853 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -914.320667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.320667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.520667 (E_RNA) where: Base-Base interactions energy: -566.231 where: short stacking energy: -233.027 Base-Backbone interact. energy: 0.229 local terms energy: -247.518802 where: bonds (distance) C4'-P energy: -47.943 bonds (distance) P-C4' energy: -51.545 flat angles C4'-P-C4' energy: -49.057 flat angles P-C4'-P energy: -39.802 tors. eta vs tors. theta energy: -59.172 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: 3, replica: 1 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -844.937607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.937607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.737607 (E_RNA) where: Base-Base interactions energy: -486.620 where: short stacking energy: -200.417 Base-Backbone interact. energy: 0.037 local terms energy: -234.155169 where: bonds (distance) C4'-P energy: -46.158 bonds (distance) P-C4' energy: -59.033 flat angles C4'-P-C4' energy: -50.208 flat angles P-C4'-P energy: -32.568 tors. eta vs tors. theta energy: -46.188 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -839.989156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.989156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.389156 (E_RNA) where: Base-Base interactions energy: -486.570 where: short stacking energy: -216.002 Base-Backbone interact. energy: -0.747 local terms energy: -241.072471 where: bonds (distance) C4'-P energy: -52.936 bonds (distance) P-C4' energy: -59.902 flat angles C4'-P-C4' energy: -46.445 flat angles P-C4'-P energy: -33.739 tors. eta vs tors. theta energy: -48.050 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: 5, replica: 10 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -792.792583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.792583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.592583 (E_RNA) where: Base-Base interactions energy: -430.558 where: short stacking energy: -185.927 Base-Backbone interact. energy: -0.894 local terms energy: -237.140694 where: bonds (distance) C4'-P energy: -49.167 bonds (distance) P-C4' energy: -41.349 flat angles C4'-P-C4' energy: -55.546 flat angles P-C4'-P energy: -40.348 tors. eta vs tors. theta energy: -50.730 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -722.454995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.454995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.254995 (E_RNA) where: Base-Base interactions energy: -432.679 where: short stacking energy: -185.883 Base-Backbone interact. energy: -0.424 local terms energy: -192.152427 where: bonds (distance) C4'-P energy: -43.567 bonds (distance) P-C4' energy: -32.073 flat angles C4'-P-C4' energy: -45.043 flat angles P-C4'-P energy: -28.845 tors. eta vs tors. theta energy: -42.625 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: 3 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -648.173227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.173227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.973227 (E_RNA) where: Base-Base interactions energy: -355.329 where: short stacking energy: -164.807 Base-Backbone interact. energy: -0.719 local terms energy: -212.924940 where: bonds (distance) C4'-P energy: -54.179 bonds (distance) P-C4' energy: -48.340 flat angles C4'-P-C4' energy: -46.955 flat angles P-C4'-P energy: -22.221 tors. eta vs tors. theta energy: -41.230 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -603.473875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.473875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.873875 (E_RNA) where: Base-Base interactions energy: -312.425 where: short stacking energy: -158.451 Base-Backbone interact. energy: -1.415 local terms energy: -205.033405 where: bonds (distance) C4'-P energy: -48.991 bonds (distance) P-C4' energy: -45.961 flat angles C4'-P-C4' energy: -44.412 flat angles P-C4'-P energy: -36.292 tors. eta vs tors. theta energy: -29.377 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: 2 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -540.963806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.963806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.763806 (E_RNA) where: Base-Base interactions energy: -304.768 where: short stacking energy: -154.025 Base-Backbone interact. energy: 2.948 local terms energy: -195.943867 where: bonds (distance) C4'-P energy: -39.839 bonds (distance) P-C4' energy: -37.769 flat angles C4'-P-C4' energy: -52.055 flat angles P-C4'-P energy: -32.063 tors. eta vs tors. theta energy: -34.219 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: 6 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -586.350778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.350778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.150778 (E_RNA) where: Base-Base interactions energy: -305.657 where: short stacking energy: -132.127 Base-Backbone interact. energy: 0.913 local terms energy: -184.406699 where: bonds (distance) C4'-P energy: -46.971 bonds (distance) P-C4' energy: -50.664 flat angles C4'-P-C4' energy: -46.856 flat angles P-C4'-P energy: -18.910 tors. eta vs tors. theta energy: -21.005 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: 1, replica: 7 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -938.172217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.172217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.172217 (E_RNA) where: Base-Base interactions energy: -537.135 where: short stacking energy: -232.415 Base-Backbone interact. energy: -2.968 local terms energy: -263.069587 where: bonds (distance) C4'-P energy: -54.930 bonds (distance) P-C4' energy: -56.212 flat angles C4'-P-C4' energy: -55.337 flat angles P-C4'-P energy: -41.586 tors. eta vs tors. theta energy: -55.004 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -948.440051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.440051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.640051 (E_RNA) where: Base-Base interactions energy: -574.225 where: short stacking energy: -232.914 Base-Backbone interact. energy: -0.560 local terms energy: -272.855024 where: bonds (distance) C4'-P energy: -51.073 bonds (distance) P-C4' energy: -52.699 flat angles C4'-P-C4' energy: -60.275 flat angles P-C4'-P energy: -41.947 tors. eta vs tors. theta energy: -66.861 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: 3, replica: 1 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -871.815048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.815048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.815048 (E_RNA) where: Base-Base interactions energy: -505.754 where: short stacking energy: -214.209 Base-Backbone interact. energy: -0.656 local terms energy: -239.404940 where: bonds (distance) C4'-P energy: -41.303 bonds (distance) P-C4' energy: -42.850 flat angles C4'-P-C4' energy: -53.496 flat angles P-C4'-P energy: -43.122 tors. eta vs tors. theta energy: -58.634 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -840.323362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.323362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.323362 (E_RNA) where: Base-Base interactions energy: -497.090 where: short stacking energy: -228.829 Base-Backbone interact. energy: 0.647 local terms energy: -235.879646 where: bonds (distance) C4'-P energy: -47.066 bonds (distance) P-C4' energy: -46.031 flat angles C4'-P-C4' energy: -53.085 flat angles P-C4'-P energy: -34.362 tors. eta vs tors. theta energy: -55.336 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: 10 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -785.869682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.869682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.469682 (E_RNA) where: Base-Base interactions energy: -437.366 where: short stacking energy: -178.684 Base-Backbone interact. energy: -0.431 local terms energy: -225.672662 where: bonds (distance) C4'-P energy: -51.717 bonds (distance) P-C4' energy: -49.389 flat angles C4'-P-C4' energy: -54.227 flat angles P-C4'-P energy: -20.820 tors. eta vs tors. theta energy: -49.520 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: 6, replica: 8 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -810.570169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.570169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.970169 (E_RNA) where: Base-Base interactions energy: -459.073 where: short stacking energy: -186.410 Base-Backbone interact. energy: -0.728 local terms energy: -239.168925 where: bonds (distance) C4'-P energy: -54.767 bonds (distance) P-C4' energy: -44.424 flat angles C4'-P-C4' energy: -48.726 flat angles P-C4'-P energy: -41.025 tors. eta vs tors. theta energy: -50.228 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: 7, replica: 3 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -656.622019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.622019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.422019 (E_RNA) where: Base-Base interactions energy: -359.340 where: short stacking energy: -162.799 Base-Backbone interact. energy: 0.017 local terms energy: -209.098775 where: bonds (distance) C4'-P energy: -50.132 bonds (distance) P-C4' energy: -49.875 flat angles C4'-P-C4' energy: -47.102 flat angles P-C4'-P energy: -30.522 tors. eta vs tors. theta energy: -31.467 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: 21 Temperature: 1.250000 Total energy: -627.943351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.943351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.143351 (E_RNA) where: Base-Base interactions energy: -328.713 where: short stacking energy: -167.308 Base-Backbone interact. energy: -1.374 local terms energy: -206.056618 where: bonds (distance) C4'-P energy: -39.102 bonds (distance) P-C4' energy: -47.273 flat angles C4'-P-C4' energy: -45.167 flat angles P-C4'-P energy: -36.468 tors. eta vs tors. theta energy: -38.046 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: 2 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -579.954439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.954439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.354439 (E_RNA) where: Base-Base interactions energy: -346.662 where: short stacking energy: -134.363 Base-Backbone interact. energy: -0.890 local terms energy: -183.802655 where: bonds (distance) C4'-P energy: -42.202 bonds (distance) P-C4' energy: -49.672 flat angles C4'-P-C4' energy: -46.739 flat angles P-C4'-P energy: -24.120 tors. eta vs tors. theta energy: -21.069 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: 10, replica: 6 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -553.679499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.679499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.879499 (E_RNA) where: Base-Base interactions energy: -290.205 where: short stacking energy: -133.533 Base-Backbone interact. energy: 1.109 local terms energy: -172.783567 where: bonds (distance) C4'-P energy: -31.396 bonds (distance) P-C4' energy: -48.514 flat angles C4'-P-C4' energy: -41.676 flat angles P-C4'-P energy: -30.680 tors. eta vs tors. theta energy: -20.517 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: 22 Temperature: 0.900000 Total energy: -949.859786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.859786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.059786 (E_RNA) where: Base-Base interactions energy: -533.910 where: short stacking energy: -236.955 Base-Backbone interact. energy: -1.446 local terms energy: -277.703856 where: bonds (distance) C4'-P energy: -55.089 bonds (distance) P-C4' energy: -61.000 flat angles C4'-P-C4' energy: -61.284 flat angles P-C4'-P energy: -34.338 tors. eta vs tors. theta energy: -65.993 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -946.400838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.400838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.600838 (E_RNA) where: Base-Base interactions energy: -580.015 where: short stacking energy: -239.117 Base-Backbone interact. energy: -0.682 local terms energy: -264.903936 where: bonds (distance) C4'-P energy: -56.937 bonds (distance) P-C4' energy: -52.283 flat angles C4'-P-C4' energy: -56.236 flat angles P-C4'-P energy: -36.594 tors. eta vs tors. theta energy: -62.853 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: 3, replica: 1 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -891.738745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.738745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.538745 (E_RNA) where: Base-Base interactions energy: -504.905 where: short stacking energy: -227.449 Base-Backbone interact. energy: -1.969 local terms energy: -260.664590 where: bonds (distance) C4'-P energy: -53.601 bonds (distance) P-C4' energy: -52.787 flat angles C4'-P-C4' energy: -57.155 flat angles P-C4'-P energy: -36.715 tors. eta vs tors. theta energy: -60.407 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -825.028339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.028339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.428339 (E_RNA) where: Base-Base interactions energy: -482.261 where: short stacking energy: -207.782 Base-Backbone interact. energy: -1.154 local terms energy: -230.013845 where: bonds (distance) C4'-P energy: -48.208 bonds (distance) P-C4' energy: -49.282 flat angles C4'-P-C4' energy: -39.515 flat angles P-C4'-P energy: -40.700 tors. eta vs tors. theta energy: -52.309 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: 5, replica: 8 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -829.801029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.801029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.801029 (E_RNA) where: Base-Base interactions energy: -482.874 where: short stacking energy: -201.943 Base-Backbone interact. energy: -0.489 local terms energy: -229.438293 where: bonds (distance) C4'-P energy: -46.574 bonds (distance) P-C4' energy: -53.708 flat angles C4'-P-C4' energy: -56.782 flat angles P-C4'-P energy: -25.946 tors. eta vs tors. theta energy: -46.428 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -789.627417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.627417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.027417 (E_RNA) where: Base-Base interactions energy: -445.081 where: short stacking energy: -196.602 Base-Backbone interact. energy: 2.103 local terms energy: -217.049086 where: bonds (distance) C4'-P energy: -50.388 bonds (distance) P-C4' energy: -30.287 flat angles C4'-P-C4' energy: -43.080 flat angles P-C4'-P energy: -42.564 tors. eta vs tors. theta energy: -50.731 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -648.632519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.632519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.032519 (E_RNA) where: Base-Base interactions energy: -350.812 where: short stacking energy: -162.837 Base-Backbone interact. energy: -1.249 local terms energy: -202.971540 where: bonds (distance) C4'-P energy: -40.807 bonds (distance) P-C4' energy: -46.441 flat angles C4'-P-C4' energy: -46.368 flat angles P-C4'-P energy: -35.095 tors. eta vs tors. theta energy: -34.260 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: 3 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -644.627185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.627185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.627185 (E_RNA) where: Base-Base interactions energy: -368.187 where: short stacking energy: -156.961 Base-Backbone interact. energy: -1.116 local terms energy: -185.324214 where: bonds (distance) C4'-P energy: -49.684 bonds (distance) P-C4' energy: -40.401 flat angles C4'-P-C4' energy: -40.632 flat angles P-C4'-P energy: -23.756 tors. eta vs tors. theta energy: -30.852 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: 6 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -573.750199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.750199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.950199 (E_RNA) where: Base-Base interactions energy: -297.995 where: short stacking energy: -132.342 Base-Backbone interact. energy: -0.674 local terms energy: -183.280963 where: bonds (distance) C4'-P energy: -39.856 bonds (distance) P-C4' energy: -42.391 flat angles C4'-P-C4' energy: -47.440 flat angles P-C4'-P energy: -35.556 tors. eta vs tors. theta energy: -18.038 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: 22 Temperature: 1.350000 Total energy: -567.797714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.797714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.797714 (E_RNA) where: Base-Base interactions energy: -327.750 where: short stacking energy: -152.786 Base-Backbone interact. energy: -1.277 local terms energy: -184.770741 where: bonds (distance) C4'-P energy: -49.765 bonds (distance) P-C4' energy: -37.283 flat angles C4'-P-C4' energy: -37.062 flat angles P-C4'-P energy: -32.745 tors. eta vs tors. theta energy: -27.916 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: 23 Temperature: 0.900000 Total energy: -962.492968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.492968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.292968 (E_RNA) where: Base-Base interactions energy: -568.642 where: short stacking energy: -245.239 Base-Backbone interact. energy: 3.609 local terms energy: -264.259737 where: bonds (distance) C4'-P energy: -51.190 bonds (distance) P-C4' energy: -56.538 flat angles C4'-P-C4' energy: -58.246 flat angles P-C4'-P energy: -35.548 tors. eta vs tors. theta energy: -62.738 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -978.971607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.971607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.171607 (E_RNA) where: Base-Base interactions energy: -611.492 where: short stacking energy: -265.900 Base-Backbone interact. energy: -0.532 local terms energy: -266.147510 where: bonds (distance) C4'-P energy: -53.508 bonds (distance) P-C4' energy: -52.073 flat angles C4'-P-C4' energy: -57.317 flat angles P-C4'-P energy: -32.806 tors. eta vs tors. theta energy: -70.443 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: 3, replica: 1 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -861.749908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.749908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.149908 (E_RNA) where: Base-Base interactions energy: -495.475 where: short stacking energy: -215.096 Base-Backbone interact. energy: -2.157 local terms energy: -234.517331 where: bonds (distance) C4'-P energy: -45.836 bonds (distance) P-C4' energy: -47.326 flat angles C4'-P-C4' energy: -52.727 flat angles P-C4'-P energy: -30.853 tors. eta vs tors. theta energy: -57.776 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -881.768036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.768036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.568036 (E_RNA) where: Base-Base interactions energy: -516.918 where: short stacking energy: -225.879 Base-Backbone interact. energy: -1.739 local terms energy: -238.911403 where: bonds (distance) C4'-P energy: -54.315 bonds (distance) P-C4' energy: -49.077 flat angles C4'-P-C4' energy: -46.222 flat angles P-C4'-P energy: -33.101 tors. eta vs tors. theta energy: -56.197 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -800.394939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.394939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.394939 (E_RNA) where: Base-Base interactions energy: -460.899 where: short stacking energy: -198.343 Base-Backbone interact. energy: -1.504 local terms energy: -220.992372 where: bonds (distance) C4'-P energy: -43.079 bonds (distance) P-C4' energy: -38.933 flat angles C4'-P-C4' energy: -56.284 flat angles P-C4'-P energy: -28.413 tors. eta vs tors. theta energy: -54.284 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -775.840987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.840987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.040987 (E_RNA) where: Base-Base interactions energy: -429.548 where: short stacking energy: -186.522 Base-Backbone interact. energy: 1.366 local terms energy: -219.858724 where: bonds (distance) C4'-P energy: -48.499 bonds (distance) P-C4' energy: -47.734 flat angles C4'-P-C4' energy: -39.591 flat angles P-C4'-P energy: -34.108 tors. eta vs tors. theta energy: -49.928 Dist. restrs. and SS energy: -127.800 (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: 23 Temperature: 1.200000 Total energy: -662.035729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.035729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.235729 (E_RNA) where: Base-Base interactions energy: -361.341 where: short stacking energy: -165.139 Base-Backbone interact. energy: -2.976 local terms energy: -205.919317 where: bonds (distance) C4'-P energy: -50.410 bonds (distance) P-C4' energy: -41.773 flat angles C4'-P-C4' energy: -53.309 flat angles P-C4'-P energy: -31.528 tors. eta vs tors. theta energy: -28.899 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: 6 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -591.626670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.626670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.826670 (E_RNA) where: Base-Base interactions energy: -302.618 where: short stacking energy: -126.013 Base-Backbone interact. energy: -0.674 local terms energy: -196.534919 where: bonds (distance) C4'-P energy: -47.237 bonds (distance) P-C4' energy: -50.161 flat angles C4'-P-C4' energy: -59.813 flat angles P-C4'-P energy: -20.817 tors. eta vs tors. theta energy: -18.507 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: 23 Temperature: 1.300000 Total energy: -580.295052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.295052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.295052 (E_RNA) where: Base-Base interactions energy: -331.952 where: short stacking energy: -159.186 Base-Backbone interact. energy: -0.676 local terms energy: -175.666943 where: bonds (distance) C4'-P energy: -31.994 bonds (distance) P-C4' energy: -51.839 flat angles C4'-P-C4' energy: -41.460 flat angles P-C4'-P energy: -20.272 tors. eta vs tors. theta energy: -30.101 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: 2 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -570.427298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.427298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.227298 (E_RNA) where: Base-Base interactions energy: -336.898 where: short stacking energy: -141.210 Base-Backbone interact. energy: -0.009 local terms energy: -172.320287 where: bonds (distance) C4'-P energy: -43.626 bonds (distance) P-C4' energy: -53.838 flat angles C4'-P-C4' energy: -43.478 flat angles P-C4'-P energy: -22.507 tors. eta vs tors. theta energy: -8.870 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: 5 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -982.947218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.947218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.147218 (E_RNA) where: Base-Base interactions energy: -608.179 where: short stacking energy: -263.823 Base-Backbone interact. energy: -1.878 local terms energy: -272.089860 where: bonds (distance) C4'-P energy: -51.597 bonds (distance) P-C4' energy: -55.512 flat angles C4'-P-C4' energy: -56.287 flat angles P-C4'-P energy: -35.308 tors. eta vs tors. theta energy: -73.386 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: 2, replica: 7 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -943.159016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.159016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.159016 (E_RNA) where: Base-Base interactions energy: -558.082 where: short stacking energy: -227.555 Base-Backbone interact. energy: 0.874 local terms energy: -250.951503 where: bonds (distance) C4'-P energy: -49.117 bonds (distance) P-C4' energy: -55.959 flat angles C4'-P-C4' energy: -57.654 flat angles P-C4'-P energy: -34.369 tors. eta vs tors. theta energy: -53.853 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -881.935262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.935262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.935262 (E_RNA) where: Base-Base interactions energy: -502.959 where: short stacking energy: -216.075 Base-Backbone interact. energy: -1.384 local terms energy: -251.591872 where: bonds (distance) C4'-P energy: -45.609 bonds (distance) P-C4' energy: -52.475 flat angles C4'-P-C4' energy: -58.269 flat angles P-C4'-P energy: -39.517 tors. eta vs tors. theta energy: -55.721 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -858.312957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.312957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.312957 (E_RNA) where: Base-Base interactions energy: -522.166 where: short stacking energy: -227.514 Base-Backbone interact. energy: -0.393 local terms energy: -218.754710 where: bonds (distance) C4'-P energy: -39.591 bonds (distance) P-C4' energy: -44.742 flat angles C4'-P-C4' energy: -49.574 flat angles P-C4'-P energy: -23.366 tors. eta vs tors. theta energy: -61.481 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: 5, replica: 10 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -775.713931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.713931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.913931 (E_RNA) where: Base-Base interactions energy: -428.514 where: short stacking energy: -198.641 Base-Backbone interact. energy: -0.348 local terms energy: -228.052408 where: bonds (distance) C4'-P energy: -45.662 bonds (distance) P-C4' energy: -48.787 flat angles C4'-P-C4' energy: -48.182 flat angles P-C4'-P energy: -34.362 tors. eta vs tors. theta energy: -51.059 Dist. restrs. and SS energy: -118.800 (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: 24 Temperature: 1.150000 Total energy: -793.320916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.320916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.320916 (E_RNA) where: Base-Base interactions energy: -460.895 where: short stacking energy: -194.325 Base-Backbone interact. energy: -1.436 local terms energy: -213.989772 where: bonds (distance) C4'-P energy: -48.724 bonds (distance) P-C4' energy: -45.812 flat angles C4'-P-C4' energy: -49.779 flat angles P-C4'-P energy: -26.159 tors. eta vs tors. theta energy: -43.516 Dist. restrs. and SS energy: -117.000 (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: 24 Temperature: 1.200000 Total energy: -608.583271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.583271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.783271 (E_RNA) where: Base-Base interactions energy: -321.354 where: short stacking energy: -149.498 Base-Backbone interact. energy: -1.137 local terms energy: -194.292100 where: bonds (distance) C4'-P energy: -43.961 bonds (distance) P-C4' energy: -34.420 flat angles C4'-P-C4' energy: -50.960 flat angles P-C4'-P energy: -37.168 tors. eta vs tors. theta energy: -27.783 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: 24 Temperature: 1.250000 Total energy: -617.296683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.296683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.296683 (E_RNA) where: Base-Base interactions energy: -338.372 where: short stacking energy: -170.438 Base-Backbone interact. energy: 0.240 local terms energy: -189.164528 where: bonds (distance) C4'-P energy: -42.129 bonds (distance) P-C4' energy: -37.523 flat angles C4'-P-C4' energy: -43.713 flat angles P-C4'-P energy: -26.414 tors. eta vs tors. theta energy: -39.384 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: 24 Temperature: 1.300000 Total energy: -591.533278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.533278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.733278 (E_RNA) where: Base-Base interactions energy: -327.828 where: short stacking energy: -131.039 Base-Backbone interact. energy: -1.206 local terms energy: -197.699248 where: bonds (distance) C4'-P energy: -45.511 bonds (distance) P-C4' energy: -50.884 flat angles C4'-P-C4' energy: -40.220 flat angles P-C4'-P energy: -32.990 tors. eta vs tors. theta energy: -28.096 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: 24 Temperature: 1.350000 Total energy: -599.377591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.377591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.377591 (E_RNA) where: Base-Base interactions energy: -347.207 where: short stacking energy: -141.549 Base-Backbone interact. energy: 1.088 local terms energy: -181.258310 where: bonds (distance) C4'-P energy: -43.323 bonds (distance) P-C4' energy: -39.111 flat angles C4'-P-C4' energy: -36.668 flat angles P-C4'-P energy: -34.436 tors. eta vs tors. theta energy: -27.720 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: 5 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -997.240360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.240360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.440360 (E_RNA) where: Base-Base interactions energy: -627.307 where: short stacking energy: -259.971 Base-Backbone interact. energy: -1.181 local terms energy: -267.951771 where: bonds (distance) C4'-P energy: -44.184 bonds (distance) P-C4' energy: -54.732 flat angles C4'-P-C4' energy: -54.032 flat angles P-C4'-P energy: -39.779 tors. eta vs tors. theta energy: -75.224 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: 2, replica: 7 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -919.510095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.510095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.510095 (E_RNA) where: Base-Base interactions energy: -526.850 where: short stacking energy: -236.616 Base-Backbone interact. energy: -1.638 local terms energy: -256.022370 where: bonds (distance) C4'-P energy: -50.325 bonds (distance) P-C4' energy: -56.868 flat angles C4'-P-C4' energy: -57.188 flat angles P-C4'-P energy: -36.049 tors. eta vs tors. theta energy: -55.591 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -892.531346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.531346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.931346 (E_RNA) where: Base-Base interactions energy: -513.467 where: short stacking energy: -216.280 Base-Backbone interact. energy: -0.363 local terms energy: -249.101115 where: bonds (distance) C4'-P energy: -49.028 bonds (distance) P-C4' energy: -52.825 flat angles C4'-P-C4' energy: -53.043 flat angles P-C4'-P energy: -36.715 tors. eta vs tors. theta energy: -57.490 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -869.726354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.726354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.526354 (E_RNA) where: Base-Base interactions energy: -513.160 where: short stacking energy: -219.408 Base-Backbone interact. energy: -0.432 local terms energy: -240.934097 where: bonds (distance) C4'-P energy: -46.117 bonds (distance) P-C4' energy: -46.148 flat angles C4'-P-C4' energy: -52.342 flat angles P-C4'-P energy: -39.290 tors. eta vs tors. theta energy: -57.037 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: 5, replica: 10 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -781.833058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.833058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.233058 (E_RNA) where: Base-Base interactions energy: -436.466 where: short stacking energy: -184.640 Base-Backbone interact. energy: -0.402 local terms energy: -224.365506 where: bonds (distance) C4'-P energy: -50.138 bonds (distance) P-C4' energy: -49.325 flat angles C4'-P-C4' energy: -44.931 flat angles P-C4'-P energy: -38.219 tors. eta vs tors. theta energy: -41.753 Dist. restrs. and SS energy: -120.600 (S_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: 25 Temperature: 1.150000 Total energy: -790.091444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.091444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.691444 (E_RNA) where: Base-Base interactions energy: -473.156 where: short stacking energy: -203.064 Base-Backbone interact. energy: -0.232 local terms energy: -212.303112 where: bonds (distance) C4'-P energy: -26.666 bonds (distance) P-C4' energy: -54.002 flat angles C4'-P-C4' energy: -58.791 flat angles P-C4'-P energy: -31.918 tors. eta vs tors. theta energy: -40.926 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: 6 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -625.118314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.118314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.318314 (E_RNA) where: Base-Base interactions energy: -335.895 where: short stacking energy: -140.369 Base-Backbone interact. energy: -0.775 local terms energy: -196.648775 where: bonds (distance) C4'-P energy: -45.721 bonds (distance) P-C4' energy: -46.371 flat angles C4'-P-C4' energy: -51.540 flat angles P-C4'-P energy: -28.382 tors. eta vs tors. theta energy: -24.635 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: 25 Temperature: 1.250000 Total energy: -650.474466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.474466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.674466 (E_RNA) where: Base-Base interactions energy: -380.733 where: short stacking energy: -159.290 Base-Backbone interact. energy: 1.502 local terms energy: -206.444327 where: bonds (distance) C4'-P energy: -45.515 bonds (distance) P-C4' energy: -48.938 flat angles C4'-P-C4' energy: -47.196 flat angles P-C4'-P energy: -36.426 tors. eta vs tors. theta energy: -28.369 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: 9, replica: 4 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -591.588289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.588289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.388289 (E_RNA) where: Base-Base interactions energy: -310.831 where: short stacking energy: -144.219 Base-Backbone interact. energy: -0.330 local terms energy: -192.227174 where: bonds (distance) C4'-P energy: -39.103 bonds (distance) P-C4' energy: -42.634 flat angles C4'-P-C4' energy: -40.828 flat angles P-C4'-P energy: -33.915 tors. eta vs tors. theta energy: -35.747 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: 3 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -565.089398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.089398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.089398 (E_RNA) where: Base-Base interactions energy: -300.873 where: short stacking energy: -136.127 Base-Backbone interact. energy: 0.264 local terms energy: -183.481307 where: bonds (distance) C4'-P energy: -36.219 bonds (distance) P-C4' energy: -48.009 flat angles C4'-P-C4' energy: -43.161 flat angles P-C4'-P energy: -40.786 tors. eta vs tors. theta energy: -15.306 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: 5 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -990.470604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.470604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.670604 (E_RNA) where: Base-Base interactions energy: -618.501 where: short stacking energy: -262.218 Base-Backbone interact. energy: -0.162 local terms energy: -271.007999 where: bonds (distance) C4'-P energy: -57.372 bonds (distance) P-C4' energy: -55.852 flat angles C4'-P-C4' energy: -52.198 flat angles P-C4'-P energy: -36.135 tors. eta vs tors. theta energy: -69.451 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: 2, replica: 7 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -910.454273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.454273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.654273 (E_RNA) where: Base-Base interactions energy: -527.182 where: short stacking energy: -223.081 Base-Backbone interact. energy: 0.321 local terms energy: -246.792438 where: bonds (distance) C4'-P energy: -50.250 bonds (distance) P-C4' energy: -57.167 flat angles C4'-P-C4' energy: -46.883 flat angles P-C4'-P energy: -35.130 tors. eta vs tors. theta energy: -57.362 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -891.017477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.017477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.617477 (E_RNA) where: Base-Base interactions energy: -504.077 where: short stacking energy: -222.729 Base-Backbone interact. energy: -0.835 local terms energy: -263.705972 where: bonds (distance) C4'-P energy: -48.316 bonds (distance) P-C4' energy: -53.102 flat angles C4'-P-C4' energy: -59.863 flat angles P-C4'-P energy: -37.754 tors. eta vs tors. theta energy: -64.672 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: 4, replica: 1 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -865.272047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.272047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.072047 (E_RNA) where: Base-Base interactions energy: -491.772 where: short stacking energy: -203.676 Base-Backbone interact. energy: -2.366 local terms energy: -246.933913 where: bonds (distance) C4'-P energy: -50.572 bonds (distance) P-C4' energy: -56.637 flat angles C4'-P-C4' energy: -56.760 flat angles P-C4'-P energy: -34.197 tors. eta vs tors. theta energy: -48.769 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -809.590194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.590194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.590194 (E_RNA) where: Base-Base interactions energy: -462.365 where: short stacking energy: -207.318 Base-Backbone interact. energy: -1.502 local terms energy: -237.723806 where: bonds (distance) C4'-P energy: -49.057 bonds (distance) P-C4' energy: -49.405 flat angles C4'-P-C4' energy: -49.065 flat angles P-C4'-P energy: -31.676 tors. eta vs tors. theta energy: -58.522 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: 10 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -797.246969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.246969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.646969 (E_RNA) where: Base-Base interactions energy: -445.630 where: short stacking energy: -189.473 Base-Backbone interact. energy: -0.591 local terms energy: -230.425836 where: bonds (distance) C4'-P energy: -44.937 bonds (distance) P-C4' energy: -41.659 flat angles C4'-P-C4' energy: -52.332 flat angles P-C4'-P energy: -33.510 tors. eta vs tors. theta energy: -57.988 Dist. restrs. and SS energy: -120.600 (S_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: 26 Temperature: 1.200000 Total energy: -697.899662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.899662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.499662 (E_RNA) where: Base-Base interactions energy: -409.319 where: short stacking energy: -176.520 Base-Backbone interact. energy: -1.878 local terms energy: -218.302616 where: bonds (distance) C4'-P energy: -37.829 bonds (distance) P-C4' energy: -50.171 flat angles C4'-P-C4' energy: -53.059 flat angles P-C4'-P energy: -28.357 tors. eta vs tors. theta energy: -48.887 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: 8, replica: 6 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -611.397751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.397751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.197751 (E_RNA) where: Base-Base interactions energy: -331.724 where: short stacking energy: -154.199 Base-Backbone interact. energy: 0.001 local terms energy: -191.474247 where: bonds (distance) C4'-P energy: -44.091 bonds (distance) P-C4' energy: -41.788 flat angles C4'-P-C4' energy: -44.890 flat angles P-C4'-P energy: -37.557 tors. eta vs tors. theta energy: -23.148 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: 26 Temperature: 1.300000 Total energy: -593.842329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.842329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.442329 (E_RNA) where: Base-Base interactions energy: -345.366 where: short stacking energy: -140.769 Base-Backbone interact. energy: -1.599 local terms energy: -178.477239 where: bonds (distance) C4'-P energy: -44.369 bonds (distance) P-C4' energy: -46.874 flat angles C4'-P-C4' energy: -49.412 flat angles P-C4'-P energy: -22.944 tors. eta vs tors. theta energy: -14.879 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: 4 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -583.076760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.076760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.276760 (E_RNA) where: Base-Base interactions energy: -320.439 where: short stacking energy: -152.129 Base-Backbone interact. energy: 0.955 local terms energy: -171.792796 where: bonds (distance) C4'-P energy: -40.240 bonds (distance) P-C4' energy: -44.843 flat angles C4'-P-C4' energy: -36.691 flat angles P-C4'-P energy: -28.055 tors. eta vs tors. theta energy: -21.964 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: 5 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -992.576756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.576756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.976756 (E_RNA) where: Base-Base interactions energy: -606.158 where: short stacking energy: -258.859 Base-Backbone interact. energy: -1.492 local terms energy: -282.326525 where: bonds (distance) C4'-P energy: -56.296 bonds (distance) P-C4' energy: -53.302 flat angles C4'-P-C4' energy: -63.255 flat angles P-C4'-P energy: -36.598 tors. eta vs tors. theta energy: -72.875 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: 8 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -899.112100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.112100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.712100 (E_RNA) where: Base-Base interactions energy: -523.411 where: short stacking energy: -239.156 Base-Backbone interact. energy: -2.300 local terms energy: -251.000609 where: bonds (distance) C4'-P energy: -49.060 bonds (distance) P-C4' energy: -45.768 flat angles C4'-P-C4' energy: -56.198 flat angles P-C4'-P energy: -39.617 tors. eta vs tors. theta energy: -60.357 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: 7 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -905.534413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.534413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.734413 (E_RNA) where: Base-Base interactions energy: -526.072 where: short stacking energy: -208.454 Base-Backbone interact. energy: -0.353 local terms energy: -242.309301 where: bonds (distance) C4'-P energy: -51.634 bonds (distance) P-C4' energy: -49.834 flat angles C4'-P-C4' energy: -58.671 flat angles P-C4'-P energy: -36.899 tors. eta vs tors. theta energy: -45.271 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -864.774431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.774431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.974431 (E_RNA) where: Base-Base interactions energy: -504.260 where: short stacking energy: -216.163 Base-Backbone interact. energy: -0.287 local terms energy: -232.427495 where: bonds (distance) C4'-P energy: -46.377 bonds (distance) P-C4' energy: -50.051 flat angles C4'-P-C4' energy: -52.201 flat angles P-C4'-P energy: -30.481 tors. eta vs tors. theta energy: -53.317 Dist. restrs. and SS energy: -127.800 (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: 27 Temperature: 1.100000 Total energy: -811.251964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.251964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.651964 (E_RNA) where: Base-Base interactions energy: -473.326 where: short stacking energy: -203.282 Base-Backbone interact. energy: -0.656 local terms energy: -225.670070 where: bonds (distance) C4'-P energy: -49.174 bonds (distance) P-C4' energy: -44.734 flat angles C4'-P-C4' energy: -49.506 flat angles P-C4'-P energy: -27.264 tors. eta vs tors. theta energy: -54.993 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: 10 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -791.400330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.400330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.600330 (E_RNA) where: Base-Base interactions energy: -451.597 where: short stacking energy: -199.831 Base-Backbone interact. energy: 8.177 local terms energy: -229.180821 where: bonds (distance) C4'-P energy: -37.494 bonds (distance) P-C4' energy: -51.974 flat angles C4'-P-C4' energy: -55.738 flat angles P-C4'-P energy: -34.101 tors. eta vs tors. theta energy: -49.873 Dist. restrs. and SS energy: -118.800 (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: 27 Temperature: 1.200000 Total energy: -682.279179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.279179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.279179 (E_RNA) where: Base-Base interactions energy: -398.335 where: short stacking energy: -161.245 Base-Backbone interact. energy: -0.866 local terms energy: -211.077848 where: bonds (distance) C4'-P energy: -47.715 bonds (distance) P-C4' energy: -56.690 flat angles C4'-P-C4' energy: -45.767 flat angles P-C4'-P energy: -28.622 tors. eta vs tors. theta energy: -32.283 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: 8, replica: 3 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -627.714235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.714235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.914235 (E_RNA) where: Base-Base interactions energy: -360.208 where: short stacking energy: -152.271 Base-Backbone interact. energy: -2.081 local terms energy: -200.625667 where: bonds (distance) C4'-P energy: -40.086 bonds (distance) P-C4' energy: -48.581 flat angles C4'-P-C4' energy: -41.249 flat angles P-C4'-P energy: -31.656 tors. eta vs tors. theta energy: -39.053 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: 9, replica: 6 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -577.991305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.991305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.391305 (E_RNA) where: Base-Base interactions energy: -315.044 where: short stacking energy: -146.555 Base-Backbone interact. energy: 0.609 local terms energy: -169.956115 where: bonds (distance) C4'-P energy: -47.135 bonds (distance) P-C4' energy: -30.374 flat angles C4'-P-C4' energy: -43.866 flat angles P-C4'-P energy: -29.596 tors. eta vs tors. theta energy: -18.984 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: 4 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -585.815775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.815775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.215775 (E_RNA) where: Base-Base interactions energy: -314.055 where: short stacking energy: -135.515 Base-Backbone interact. energy: -1.980 local terms energy: -176.180781 where: bonds (distance) C4'-P energy: -50.617 bonds (distance) P-C4' energy: -30.121 flat angles C4'-P-C4' energy: -47.144 flat angles P-C4'-P energy: -23.000 tors. eta vs tors. theta energy: -25.299 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: 5 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -995.087219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.087219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.087219 (E_RNA) where: Base-Base interactions energy: -631.742 where: short stacking energy: -260.790 Base-Backbone interact. energy: -2.277 local terms energy: -262.067990 where: bonds (distance) C4'-P energy: -48.191 bonds (distance) P-C4' energy: -51.529 flat angles C4'-P-C4' energy: -56.917 flat angles P-C4'-P energy: -37.491 tors. eta vs tors. theta energy: -67.940 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: 2, replica: 8 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -902.531530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.531530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.931530 (E_RNA) where: Base-Base interactions energy: -524.729 where: short stacking energy: -227.217 Base-Backbone interact. energy: -0.925 local terms energy: -256.278053 where: bonds (distance) C4'-P energy: -41.674 bonds (distance) P-C4' energy: -52.761 flat angles C4'-P-C4' energy: -61.617 flat angles P-C4'-P energy: -37.672 tors. eta vs tors. theta energy: -62.554 Dist. restrs. and SS energy: -120.600 (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: 28 Temperature: 1.000000 Total energy: -881.630700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.630700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.630700 (E_RNA) where: Base-Base interactions energy: -515.156 where: short stacking energy: -193.302 Base-Backbone interact. energy: -0.123 local terms energy: -231.352014 where: bonds (distance) C4'-P energy: -54.321 bonds (distance) P-C4' energy: -47.226 flat angles C4'-P-C4' energy: -53.435 flat angles P-C4'-P energy: -36.317 tors. eta vs tors. theta energy: -40.053 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -850.206731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.206731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.406731 (E_RNA) where: Base-Base interactions energy: -500.194 where: short stacking energy: -199.400 Base-Backbone interact. energy: 0.133 local terms energy: -231.346054 where: bonds (distance) C4'-P energy: -48.940 bonds (distance) P-C4' energy: -50.909 flat angles C4'-P-C4' energy: -52.374 flat angles P-C4'-P energy: -32.281 tors. eta vs tors. theta energy: -46.842 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: 5, replica: 10 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -820.283006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.283006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.883006 (E_RNA) where: Base-Base interactions energy: -468.942 where: short stacking energy: -190.179 Base-Backbone interact. energy: -0.406 local terms energy: -228.534467 where: bonds (distance) C4'-P energy: -45.713 bonds (distance) P-C4' energy: -40.415 flat angles C4'-P-C4' energy: -51.322 flat angles P-C4'-P energy: -43.415 tors. eta vs tors. theta energy: -47.669 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: 6, replica: 9 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -767.213514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.213514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.613514 (E_RNA) where: Base-Base interactions energy: -432.136 where: short stacking energy: -184.289 Base-Backbone interact. energy: -1.439 local terms energy: -222.039139 where: bonds (distance) C4'-P energy: -43.630 bonds (distance) P-C4' energy: -44.548 flat angles C4'-P-C4' energy: -53.549 flat angles P-C4'-P energy: -35.494 tors. eta vs tors. theta energy: -44.818 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: 3 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -604.136242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.136242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.536242 (E_RNA) where: Base-Base interactions energy: -350.661 where: short stacking energy: -163.527 Base-Backbone interact. energy: -1.168 local terms energy: -185.707496 where: bonds (distance) C4'-P energy: -44.685 bonds (distance) P-C4' energy: -44.544 flat angles C4'-P-C4' energy: -35.454 flat angles P-C4'-P energy: -29.119 tors. eta vs tors. theta energy: -31.906 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: 2 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -629.522440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.522440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.722440 (E_RNA) where: Base-Base interactions energy: -364.800 where: short stacking energy: -155.384 Base-Backbone interact. energy: -0.205 local terms energy: -190.718153 where: bonds (distance) C4'-P energy: -34.846 bonds (distance) P-C4' energy: -46.613 flat angles C4'-P-C4' energy: -50.464 flat angles P-C4'-P energy: -33.042 tors. eta vs tors. theta energy: -25.752 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: 9, replica: 4 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -607.654798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.654798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.854798 (E_RNA) where: Base-Base interactions energy: -323.614 where: short stacking energy: -150.248 Base-Backbone interact. energy: 0.463 local terms energy: -192.704079 where: bonds (distance) C4'-P energy: -53.048 bonds (distance) P-C4' energy: -37.198 flat angles C4'-P-C4' energy: -44.954 flat angles P-C4'-P energy: -32.456 tors. eta vs tors. theta energy: -25.048 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: 28 Temperature: 1.350000 Total energy: -556.329768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.329768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.129768 (E_RNA) where: Base-Base interactions energy: -294.785 where: short stacking energy: -132.881 Base-Backbone interact. energy: -0.904 local terms energy: -172.441006 where: bonds (distance) C4'-P energy: -32.687 bonds (distance) P-C4' energy: -34.880 flat angles C4'-P-C4' energy: -41.777 flat angles P-C4'-P energy: -32.723 tors. eta vs tors. theta energy: -30.374 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: 5 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -988.570862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.570862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.770862 (E_RNA) where: Base-Base interactions energy: -624.684 where: short stacking energy: -275.008 Base-Backbone interact. energy: -0.913 local terms energy: -262.173874 where: bonds (distance) C4'-P energy: -48.609 bonds (distance) P-C4' energy: -54.322 flat angles C4'-P-C4' energy: -51.957 flat angles P-C4'-P energy: -33.708 tors. eta vs tors. theta energy: -73.578 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: 2, replica: 7 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -920.265971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.265971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.465971 (E_RNA) where: Base-Base interactions energy: -543.867 where: short stacking energy: -206.698 Base-Backbone interact. energy: -1.431 local terms energy: -238.168472 where: bonds (distance) C4'-P energy: -54.082 bonds (distance) P-C4' energy: -49.649 flat angles C4'-P-C4' energy: -55.748 flat angles P-C4'-P energy: -37.826 tors. eta vs tors. theta energy: -40.863 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -898.388341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.388341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.388341 (E_RNA) where: Base-Base interactions energy: -529.375 where: short stacking energy: -223.888 Base-Backbone interact. energy: -1.303 local terms energy: -241.711291 where: bonds (distance) C4'-P energy: -44.860 bonds (distance) P-C4' energy: -46.122 flat angles C4'-P-C4' energy: -56.057 flat angles P-C4'-P energy: -35.822 tors. eta vs tors. theta energy: -58.851 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -861.960049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.960049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.160049 (E_RNA) where: Base-Base interactions energy: -490.005 where: short stacking energy: -227.188 Base-Backbone interact. energy: 2.410 local terms energy: -246.564940 where: bonds (distance) C4'-P energy: -49.864 bonds (distance) P-C4' energy: -47.027 flat angles C4'-P-C4' energy: -56.543 flat angles P-C4'-P energy: -35.843 tors. eta vs tors. theta energy: -57.288 Dist. restrs. and SS energy: -127.800 (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: 29 Temperature: 1.100000 Total energy: -806.817930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.817930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.617930 (E_RNA) where: Base-Base interactions energy: -449.517 where: short stacking energy: -183.618 Base-Backbone interact. energy: -0.173 local terms energy: -232.928855 where: bonds (distance) C4'-P energy: -45.678 bonds (distance) P-C4' energy: -49.944 flat angles C4'-P-C4' energy: -57.014 flat angles P-C4'-P energy: -38.069 tors. eta vs tors. theta energy: -42.224 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -781.478005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.478005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.478005 (E_RNA) where: Base-Base interactions energy: -468.763 where: short stacking energy: -199.997 Base-Backbone interact. energy: 1.376 local terms energy: -206.091319 where: bonds (distance) C4'-P energy: -43.277 bonds (distance) P-C4' energy: -42.446 flat angles C4'-P-C4' energy: -47.437 flat angles P-C4'-P energy: -31.228 tors. eta vs tors. theta energy: -41.703 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: 7, replica: 3 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -679.559459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.559459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.559459 (E_RNA) where: Base-Base interactions energy: -408.702 where: short stacking energy: -152.859 Base-Backbone interact. energy: 0.831 local terms energy: -190.688686 where: bonds (distance) C4'-P energy: -35.461 bonds (distance) P-C4' energy: -54.440 flat angles C4'-P-C4' energy: -43.866 flat angles P-C4'-P energy: -23.667 tors. eta vs tors. theta energy: -33.255 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: 8, replica: 2 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -679.089885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.089885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.689885 (E_RNA) where: Base-Base interactions energy: -411.690 where: short stacking energy: -168.087 Base-Backbone interact. energy: -1.045 local terms energy: -197.955185 where: bonds (distance) C4'-P energy: -36.026 bonds (distance) P-C4' energy: -48.378 flat angles C4'-P-C4' energy: -45.782 flat angles P-C4'-P energy: -24.361 tors. eta vs tors. theta energy: -43.409 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: 4 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -607.828536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.828536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.028536 (E_RNA) where: Base-Base interactions energy: -332.195 where: short stacking energy: -150.232 Base-Backbone interact. energy: 0.903 local terms energy: -184.736063 where: bonds (distance) C4'-P energy: -40.853 bonds (distance) P-C4' energy: -43.872 flat angles C4'-P-C4' energy: -36.021 flat angles P-C4'-P energy: -29.487 tors. eta vs tors. theta energy: -34.502 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: 29 Temperature: 1.350000 Total energy: -571.305930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.305930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.105930 (E_RNA) where: Base-Base interactions energy: -307.096 where: short stacking energy: -140.066 Base-Backbone interact. energy: 2.115 local terms energy: -178.124552 where: bonds (distance) C4'-P energy: -29.368 bonds (distance) P-C4' energy: -51.811 flat angles C4'-P-C4' energy: -48.608 flat angles P-C4'-P energy: -26.266 tors. eta vs tors. theta energy: -22.072 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: 5 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -981.802837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.802837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.802837 (E_RNA) where: Base-Base interactions energy: -614.872 where: short stacking energy: -279.499 Base-Backbone interact. energy: -3.409 local terms energy: -264.522036 where: bonds (distance) C4'-P energy: -52.392 bonds (distance) P-C4' energy: -46.710 flat angles C4'-P-C4' energy: -59.342 flat angles P-C4'-P energy: -30.973 tors. eta vs tors. theta energy: -75.105 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: 2, replica: 7 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -963.247579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.247579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.247579 (E_RNA) where: Base-Base interactions energy: -583.507 where: short stacking energy: -230.743 Base-Backbone interact. energy: -1.574 local terms energy: -243.166245 where: bonds (distance) C4'-P energy: -50.340 bonds (distance) P-C4' energy: -46.474 flat angles C4'-P-C4' energy: -56.436 flat angles P-C4'-P energy: -34.573 tors. eta vs tors. theta energy: -55.343 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -935.321649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.321649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.321649 (E_RNA) where: Base-Base interactions energy: -547.233 where: short stacking energy: -228.632 Base-Backbone interact. energy: -0.993 local terms energy: -261.095168 where: bonds (distance) C4'-P energy: -56.426 bonds (distance) P-C4' energy: -46.207 flat angles C4'-P-C4' energy: -56.417 flat angles P-C4'-P energy: -37.412 tors. eta vs tors. theta energy: -64.634 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -866.679327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.679327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.679327 (E_RNA) where: Base-Base interactions energy: -500.892 where: short stacking energy: -206.896 Base-Backbone interact. energy: 0.366 local terms energy: -240.153913 where: bonds (distance) C4'-P energy: -43.787 bonds (distance) P-C4' energy: -51.292 flat angles C4'-P-C4' energy: -56.532 flat angles P-C4'-P energy: -33.874 tors. eta vs tors. theta energy: -54.669 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -802.101572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.101572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.101572 (E_RNA) where: Base-Base interactions energy: -462.038 where: short stacking energy: -190.306 Base-Backbone interact. energy: 1.636 local terms energy: -215.700041 where: bonds (distance) C4'-P energy: -42.901 bonds (distance) P-C4' energy: -40.835 flat angles C4'-P-C4' energy: -48.716 flat angles P-C4'-P energy: -38.250 tors. eta vs tors. theta energy: -44.998 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -781.694575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.694575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.094575 (E_RNA) where: Base-Base interactions energy: -432.996 where: short stacking energy: -197.723 Base-Backbone interact. energy: -0.526 local terms energy: -236.572124 where: bonds (distance) C4'-P energy: -49.759 bonds (distance) P-C4' energy: -54.809 flat angles C4'-P-C4' energy: -50.015 flat angles P-C4'-P energy: -32.866 tors. eta vs tors. theta energy: -49.124 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: 2 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -677.330457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.330457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.130457 (E_RNA) where: Base-Base interactions energy: -407.959 where: short stacking energy: -166.131 Base-Backbone interact. energy: -0.544 local terms energy: -198.627886 where: bonds (distance) C4'-P energy: -45.033 bonds (distance) P-C4' energy: -38.499 flat angles C4'-P-C4' energy: -50.060 flat angles P-C4'-P energy: -24.802 tors. eta vs tors. theta energy: -40.234 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: 8, replica: 3 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -650.890606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.890606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.490606 (E_RNA) where: Base-Base interactions energy: -370.919 where: short stacking energy: -158.014 Base-Backbone interact. energy: -1.611 local terms energy: -191.960528 where: bonds (distance) C4'-P energy: -42.368 bonds (distance) P-C4' energy: -32.034 flat angles C4'-P-C4' energy: -53.305 flat angles P-C4'-P energy: -26.455 tors. eta vs tors. theta energy: -37.800 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: 4 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -600.442907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.442907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.642907 (E_RNA) where: Base-Base interactions energy: -317.783 where: short stacking energy: -142.368 Base-Backbone interact. energy: 1.046 local terms energy: -191.905768 where: bonds (distance) C4'-P energy: -44.680 bonds (distance) P-C4' energy: -43.977 flat angles C4'-P-C4' energy: -44.567 flat angles P-C4'-P energy: -27.342 tors. eta vs tors. theta energy: -31.340 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: 30 Temperature: 1.350000 Total energy: -608.568331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.568331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.168331 (E_RNA) where: Base-Base interactions energy: -318.187 where: short stacking energy: -147.890 Base-Backbone interact. energy: -0.146 local terms energy: -194.835310 where: bonds (distance) C4'-P energy: -37.433 bonds (distance) P-C4' energy: -45.341 flat angles C4'-P-C4' energy: -50.391 flat angles P-C4'-P energy: -28.971 tors. eta vs tors. theta energy: -32.699 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: 5 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -978.333996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.333996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.733996 (E_RNA) where: Base-Base interactions energy: -616.760 where: short stacking energy: -254.700 Base-Backbone interact. energy: 0.461 local terms energy: -259.435423 where: bonds (distance) C4'-P energy: -46.873 bonds (distance) P-C4' energy: -48.243 flat angles C4'-P-C4' energy: -57.884 flat angles P-C4'-P energy: -39.077 tors. eta vs tors. theta energy: -67.359 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: 31 Temperature: 0.950000 Total energy: -961.716494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.716494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.916494 (E_RNA) where: Base-Base interactions energy: -591.326 where: short stacking energy: -232.928 Base-Backbone interact. energy: 0.765 local terms energy: -234.355806 where: bonds (distance) C4'-P energy: -48.390 bonds (distance) P-C4' energy: -40.985 flat angles C4'-P-C4' energy: -52.623 flat angles P-C4'-P energy: -37.739 tors. eta vs tors. theta energy: -54.619 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -921.962810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.962810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.562810 (E_RNA) where: Base-Base interactions energy: -539.266 where: short stacking energy: -224.815 Base-Backbone interact. energy: 0.182 local terms energy: -260.479335 where: bonds (distance) C4'-P energy: -54.156 bonds (distance) P-C4' energy: -55.997 flat angles C4'-P-C4' energy: -54.645 flat angles P-C4'-P energy: -37.445 tors. eta vs tors. theta energy: -58.236 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: 4, replica: 10 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -842.303927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.303927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.503927 (E_RNA) where: Base-Base interactions energy: -492.731 where: short stacking energy: -215.235 Base-Backbone interact. energy: 8.000 local terms energy: -229.773516 where: bonds (distance) C4'-P energy: -50.064 bonds (distance) P-C4' energy: -45.313 flat angles C4'-P-C4' energy: -56.627 flat angles P-C4'-P energy: -33.405 tors. eta vs tors. theta energy: -44.365 Dist. restrs. and SS energy: -127.800 (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: 31 Temperature: 1.100000 Total energy: -797.868198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.868198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.268198 (E_RNA) where: Base-Base interactions energy: -434.367 where: short stacking energy: -185.799 Base-Backbone interact. energy: -0.603 local terms energy: -242.298381 where: bonds (distance) C4'-P energy: -52.553 bonds (distance) P-C4' energy: -57.728 flat angles C4'-P-C4' energy: -54.909 flat angles P-C4'-P energy: -33.200 tors. eta vs tors. theta energy: -43.908 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: 6, replica: 9 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -761.394735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.394735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.994735 (E_RNA) where: Base-Base interactions energy: -434.288 where: short stacking energy: -181.974 Base-Backbone interact. energy: -0.445 local terms energy: -213.261228 where: bonds (distance) C4'-P energy: -49.055 bonds (distance) P-C4' energy: -38.396 flat angles C4'-P-C4' energy: -53.325 flat angles P-C4'-P energy: -26.817 tors. eta vs tors. theta energy: -45.668 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: 2 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -671.141545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.141545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.741545 (E_RNA) where: Base-Base interactions energy: -381.164 where: short stacking energy: -155.636 Base-Backbone interact. energy: -1.291 local terms energy: -211.286649 where: bonds (distance) C4'-P energy: -57.029 bonds (distance) P-C4' energy: -44.614 flat angles C4'-P-C4' energy: -44.507 flat angles P-C4'-P energy: -36.404 tors. eta vs tors. theta energy: -28.733 Dist. restrs. and SS energy: -77.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -658.233234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.233234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.633234 (E_RNA) where: Base-Base interactions energy: -388.033 where: short stacking energy: -162.773 Base-Backbone interact. energy: 3.527 local terms energy: -198.127859 where: bonds (distance) C4'-P energy: -38.983 bonds (distance) P-C4' energy: -51.801 flat angles C4'-P-C4' energy: -49.128 flat angles P-C4'-P energy: -27.238 tors. eta vs tors. theta energy: -30.977 Dist. restrs. and SS energy: -75.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -597.491759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.491759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.891759 (E_RNA) where: Base-Base interactions energy: -341.828 where: short stacking energy: -164.439 Base-Backbone interact. energy: 2.694 local terms energy: -164.757540 where: bonds (distance) C4'-P energy: -33.082 bonds (distance) P-C4' energy: -46.604 flat angles C4'-P-C4' energy: -31.834 flat angles P-C4'-P energy: -26.471 tors. eta vs tors. theta energy: -26.767 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: 31 Temperature: 1.350000 Total energy: -576.100123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.100123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.100123 (E_RNA) where: Base-Base interactions energy: -295.726 where: short stacking energy: -120.321 Base-Backbone interact. energy: -0.295 local terms energy: -190.079187 where: bonds (distance) C4'-P energy: -50.409 bonds (distance) P-C4' energy: -49.936 flat angles C4'-P-C4' energy: -46.974 flat angles P-C4'-P energy: -27.089 tors. eta vs tors. theta energy: -15.671 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: 1, replica: 7 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -1006.743512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.743512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.943512 (E_RNA) where: Base-Base interactions energy: -607.840 where: short stacking energy: -234.785 Base-Backbone interact. energy: 0.065 local terms energy: -262.168997 where: bonds (distance) C4'-P energy: -53.407 bonds (distance) P-C4' energy: -57.995 flat angles C4'-P-C4' energy: -54.403 flat angles P-C4'-P energy: -40.253 tors. eta vs tors. theta energy: -56.110 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -952.925428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.925428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.125428 (E_RNA) where: Base-Base interactions energy: -582.994 where: short stacking energy: -261.734 Base-Backbone interact. energy: -0.632 local terms energy: -268.498953 where: bonds (distance) C4'-P energy: -47.402 bonds (distance) P-C4' energy: -52.531 flat angles C4'-P-C4' energy: -59.621 flat angles P-C4'-P energy: -40.213 tors. eta vs tors. theta energy: -68.732 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: 3, replica: 8 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -951.885663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.885663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.885663 (E_RNA) where: Base-Base interactions energy: -570.449 where: short stacking energy: -240.620 Base-Backbone interact. energy: -0.112 local terms energy: -246.324718 where: bonds (distance) C4'-P energy: -49.797 bonds (distance) P-C4' energy: -48.306 flat angles C4'-P-C4' energy: -45.809 flat angles P-C4'-P energy: -35.500 tors. eta vs tors. theta energy: -66.912 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -884.215370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.215370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.415370 (E_RNA) where: Base-Base interactions energy: -517.246 where: short stacking energy: -206.941 Base-Backbone interact. energy: 1.664 local terms energy: -231.832881 where: bonds (distance) C4'-P energy: -47.747 bonds (distance) P-C4' energy: -50.390 flat angles C4'-P-C4' energy: -52.163 flat angles P-C4'-P energy: -25.317 tors. eta vs tors. theta energy: -56.216 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -815.133153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.133153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.333153 (E_RNA) where: Base-Base interactions energy: -460.721 where: short stacking energy: -192.145 Base-Backbone interact. energy: -1.196 local terms energy: -243.415369 where: bonds (distance) C4'-P energy: -51.150 bonds (distance) P-C4' energy: -60.325 flat angles C4'-P-C4' energy: -54.799 flat angles P-C4'-P energy: -29.141 tors. eta vs tors. theta energy: -47.999 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: 1 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -760.763531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.763531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.963531 (E_RNA) where: Base-Base interactions energy: -417.997 where: short stacking energy: -180.339 Base-Backbone interact. energy: 2.772 local terms energy: -217.739171 where: bonds (distance) C4'-P energy: -46.006 bonds (distance) P-C4' energy: -50.431 flat angles C4'-P-C4' energy: -49.204 flat angles P-C4'-P energy: -30.011 tors. eta vs tors. theta energy: -42.087 Dist. restrs. and SS energy: -127.800 (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: 32 Temperature: 1.200000 Total energy: -710.078488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.078488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.278488 (E_RNA) where: Base-Base interactions energy: -428.208 where: short stacking energy: -179.706 Base-Backbone interact. energy: -0.952 local terms energy: -198.118999 where: bonds (distance) C4'-P energy: -36.639 bonds (distance) P-C4' energy: -42.923 flat angles C4'-P-C4' energy: -45.597 flat angles P-C4'-P energy: -31.272 tors. eta vs tors. theta energy: -41.687 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: 8, replica: 2 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -666.036953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.036953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.036953 (E_RNA) where: Base-Base interactions energy: -402.609 where: short stacking energy: -169.909 Base-Backbone interact. energy: -1.224 local terms energy: -190.204089 where: bonds (distance) C4'-P energy: -55.036 bonds (distance) P-C4' energy: -44.629 flat angles C4'-P-C4' energy: -37.165 flat angles P-C4'-P energy: -20.225 tors. eta vs tors. theta energy: -33.149 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: 9, replica: 4 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -601.836973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.836973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.036973 (E_RNA) where: Base-Base interactions energy: -327.024 where: short stacking energy: -163.821 Base-Backbone interact. energy: -0.455 local terms energy: -182.557785 where: bonds (distance) C4'-P energy: -41.968 bonds (distance) P-C4' energy: -50.944 flat angles C4'-P-C4' energy: -30.888 flat angles P-C4'-P energy: -20.152 tors. eta vs tors. theta energy: -38.605 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: 32 Temperature: 1.350000 Total energy: -579.019176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.019176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.019176 (E_RNA) where: Base-Base interactions energy: -305.524 where: short stacking energy: -132.506 Base-Backbone interact. energy: 0.872 local terms energy: -184.367848 where: bonds (distance) C4'-P energy: -43.736 bonds (distance) P-C4' energy: -43.164 flat angles C4'-P-C4' energy: -46.564 flat angles P-C4'-P energy: -28.753 tors. eta vs tors. theta energy: -22.152 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: 33 Temperature: 0.900000 Total energy: -1000.230734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.230734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.230734 (E_RNA) where: Base-Base interactions energy: -606.724 where: short stacking energy: -248.832 Base-Backbone interact. energy: -0.643 local terms energy: -257.864163 where: bonds (distance) C4'-P energy: -49.465 bonds (distance) P-C4' energy: -52.360 flat angles C4'-P-C4' energy: -52.364 flat angles P-C4'-P energy: -44.052 tors. eta vs tors. theta energy: -59.624 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -961.615593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.615593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.615593 (E_RNA) where: Base-Base interactions energy: -587.464 where: short stacking energy: -231.297 Base-Backbone interact. energy: -0.869 local terms energy: -238.282885 where: bonds (distance) C4'-P energy: -50.577 bonds (distance) P-C4' energy: -51.088 flat angles C4'-P-C4' energy: -47.521 flat angles P-C4'-P energy: -34.347 tors. eta vs tors. theta energy: -54.750 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -915.006105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.006105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.206105 (E_RNA) where: Base-Base interactions energy: -557.942 where: short stacking energy: -239.726 Base-Backbone interact. energy: -1.423 local terms energy: -254.841304 where: bonds (distance) C4'-P energy: -39.488 bonds (distance) P-C4' energy: -52.098 flat angles C4'-P-C4' energy: -59.947 flat angles P-C4'-P energy: -34.845 tors. eta vs tors. theta energy: -68.463 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: 4, replica: 10 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -890.987233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.987233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.787233 (E_RNA) where: Base-Base interactions energy: -521.416 where: short stacking energy: -204.733 Base-Backbone interact. energy: -0.919 local terms energy: -235.452557 where: bonds (distance) C4'-P energy: -45.625 bonds (distance) P-C4' energy: -52.306 flat angles C4'-P-C4' energy: -60.285 flat angles P-C4'-P energy: -28.650 tors. eta vs tors. theta energy: -48.587 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -855.406590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.406590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.206590 (E_RNA) where: Base-Base interactions energy: -494.449 where: short stacking energy: -233.764 Base-Backbone interact. energy: 1.262 local terms energy: -247.020194 where: bonds (distance) C4'-P energy: -50.424 bonds (distance) P-C4' energy: -54.533 flat angles C4'-P-C4' energy: -52.765 flat angles P-C4'-P energy: -30.216 tors. eta vs tors. theta energy: -59.082 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: 33 Temperature: 1.150000 Total energy: -714.692883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.692883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.692883 (E_RNA) where: Base-Base interactions energy: -418.643 where: short stacking energy: -178.391 Base-Backbone interact. energy: -2.458 local terms energy: -212.592628 where: bonds (distance) C4'-P energy: -43.840 bonds (distance) P-C4' energy: -50.839 flat angles C4'-P-C4' energy: -41.763 flat angles P-C4'-P energy: -28.993 tors. eta vs tors. theta energy: -47.157 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -770.375034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.375034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.175034 (E_RNA) where: Base-Base interactions energy: -439.330 where: short stacking energy: -185.299 Base-Backbone interact. energy: 1.019 local terms energy: -207.864658 where: bonds (distance) C4'-P energy: -43.345 bonds (distance) P-C4' energy: -42.899 flat angles C4'-P-C4' energy: -47.053 flat angles P-C4'-P energy: -37.774 tors. eta vs tors. theta energy: -36.794 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -631.975609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.975609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.175609 (E_RNA) where: Base-Base interactions energy: -330.101 where: short stacking energy: -150.198 Base-Backbone interact. energy: -0.834 local terms energy: -200.240347 where: bonds (distance) C4'-P energy: -45.438 bonds (distance) P-C4' energy: -41.902 flat angles C4'-P-C4' energy: -52.151 flat angles P-C4'-P energy: -34.285 tors. eta vs tors. theta energy: -26.464 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: 9, replica: 2 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -633.938432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.938432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.338432 (E_RNA) where: Base-Base interactions energy: -382.591 where: short stacking energy: -147.836 Base-Backbone interact. energy: 0.566 local terms energy: -185.313380 where: bonds (distance) C4'-P energy: -36.111 bonds (distance) P-C4' energy: -38.676 flat angles C4'-P-C4' energy: -42.057 flat angles P-C4'-P energy: -31.192 tors. eta vs tors. theta energy: -37.277 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: 6 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -588.790846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.790846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.190846 (E_RNA) where: Base-Base interactions energy: -306.560 where: short stacking energy: -136.704 Base-Backbone interact. energy: -0.488 local terms energy: -188.143173 where: bonds (distance) C4'-P energy: -39.881 bonds (distance) P-C4' energy: -51.467 flat angles C4'-P-C4' energy: -45.619 flat angles P-C4'-P energy: -22.605 tors. eta vs tors. theta energy: -28.571 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: 1, replica: 7 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -1002.965802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.965802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.165802 (E_RNA) where: Base-Base interactions energy: -603.755 where: short stacking energy: -252.271 Base-Backbone interact. energy: 2.780 local terms energy: -265.190144 where: bonds (distance) C4'-P energy: -49.748 bonds (distance) P-C4' energy: -53.987 flat angles C4'-P-C4' energy: -60.198 flat angles P-C4'-P energy: -39.735 tors. eta vs tors. theta energy: -61.523 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -982.319724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.319724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.519724 (E_RNA) where: Base-Base interactions energy: -566.750 where: short stacking energy: -235.816 Base-Backbone interact. energy: -1.899 local terms energy: -276.870796 where: bonds (distance) C4'-P energy: -60.221 bonds (distance) P-C4' energy: -60.131 flat angles C4'-P-C4' energy: -55.665 flat angles P-C4'-P energy: -41.752 tors. eta vs tors. theta energy: -59.102 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -956.049879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.049879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.649879 (E_RNA) where: Base-Base interactions energy: -583.957 where: short stacking energy: -241.798 Base-Backbone interact. energy: -0.071 local terms energy: -258.621699 where: bonds (distance) C4'-P energy: -54.265 bonds (distance) P-C4' energy: -49.669 flat angles C4'-P-C4' energy: -48.092 flat angles P-C4'-P energy: -38.838 tors. eta vs tors. theta energy: -67.757 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: 4, replica: 10 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -896.382213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.382213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.382213 (E_RNA) where: Base-Base interactions energy: -533.187 where: short stacking energy: -227.611 Base-Backbone interact. energy: 0.528 local terms energy: -228.722275 where: bonds (distance) C4'-P energy: -39.371 bonds (distance) P-C4' energy: -41.493 flat angles C4'-P-C4' energy: -51.715 flat angles P-C4'-P energy: -40.094 tors. eta vs tors. theta energy: -56.049 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -825.776714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.776714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.376714 (E_RNA) where: Base-Base interactions energy: -480.982 where: short stacking energy: -207.066 Base-Backbone interact. energy: -0.565 local terms energy: -230.829849 where: bonds (distance) C4'-P energy: -44.453 bonds (distance) P-C4' energy: -46.220 flat angles C4'-P-C4' energy: -59.372 flat angles P-C4'-P energy: -30.033 tors. eta vs tors. theta energy: -50.753 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: 34 Temperature: 1.150000 Total energy: -711.549123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.549123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.349123 (E_RNA) where: Base-Base interactions energy: -422.499 where: short stacking energy: -185.136 Base-Backbone interact. energy: -0.389 local terms energy: -209.461496 where: bonds (distance) C4'-P energy: -42.701 bonds (distance) P-C4' energy: -42.688 flat angles C4'-P-C4' energy: -50.921 flat angles P-C4'-P energy: -32.653 tors. eta vs tors. theta energy: -40.499 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: 7, replica: 4 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -668.313225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.313225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.113225 (E_RNA) where: Base-Base interactions energy: -356.668 where: short stacking energy: -153.872 Base-Backbone interact. energy: -1.240 local terms energy: -204.204878 where: bonds (distance) C4'-P energy: -47.154 bonds (distance) P-C4' energy: -41.619 flat angles C4'-P-C4' energy: -44.448 flat angles P-C4'-P energy: -30.657 tors. eta vs tors. theta energy: -40.327 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: 1 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -703.751454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.751454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.951454 (E_RNA) where: Base-Base interactions energy: -380.651 where: short stacking energy: -165.220 Base-Backbone interact. energy: -0.436 local terms energy: -194.864815 where: bonds (distance) C4'-P energy: -44.828 bonds (distance) P-C4' energy: -40.711 flat angles C4'-P-C4' energy: -42.584 flat angles P-C4'-P energy: -32.959 tors. eta vs tors. theta energy: -33.783 Dist. restrs. and SS energy: -127.800 (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: 34 Temperature: 1.300000 Total energy: -616.348816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.348816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.948816 (E_RNA) where: Base-Base interactions energy: -326.697 where: short stacking energy: -140.892 Base-Backbone interact. energy: 0.499 local terms energy: -185.751290 where: bonds (distance) C4'-P energy: -47.313 bonds (distance) P-C4' energy: -34.580 flat angles C4'-P-C4' energy: -49.910 flat angles P-C4'-P energy: -30.813 tors. eta vs tors. theta energy: -23.136 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: 2 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -581.045130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.045130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.245130 (E_RNA) where: Base-Base interactions energy: -350.000 where: short stacking energy: -161.235 Base-Backbone interact. energy: -0.374 local terms energy: -165.871891 where: bonds (distance) C4'-P energy: -44.317 bonds (distance) P-C4' energy: -30.164 flat angles C4'-P-C4' energy: -39.002 flat angles P-C4'-P energy: -23.174 tors. eta vs tors. theta energy: -29.215 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: 35 Temperature: 0.900000 Total energy: -1013.063731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.063731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.263731 (E_RNA) where: Base-Base interactions energy: -614.864 where: short stacking energy: -238.396 Base-Backbone interact. energy: 0.015 local terms energy: -261.415146 where: bonds (distance) C4'-P energy: -48.173 bonds (distance) P-C4' energy: -54.375 flat angles C4'-P-C4' energy: -61.274 flat angles P-C4'-P energy: -40.074 tors. eta vs tors. theta energy: -57.518 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -989.075213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.075213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.275213 (E_RNA) where: Base-Base interactions energy: -598.563 where: short stacking energy: -235.564 Base-Backbone interact. energy: -0.124 local terms energy: -271.588020 where: bonds (distance) C4'-P energy: -54.581 bonds (distance) P-C4' energy: -55.636 flat angles C4'-P-C4' energy: -55.942 flat angles P-C4'-P energy: -35.612 tors. eta vs tors. theta energy: -69.818 Dist. restrs. and SS energy: -118.800 (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: 35 Temperature: 1.000000 Total energy: -941.495208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.495208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.695208 (E_RNA) where: Base-Base interactions energy: -560.557 where: short stacking energy: -238.482 Base-Backbone interact. energy: -0.444 local terms energy: -243.694429 where: bonds (distance) C4'-P energy: -45.124 bonds (distance) P-C4' energy: -49.153 flat angles C4'-P-C4' energy: -54.130 flat angles P-C4'-P energy: -40.895 tors. eta vs tors. theta energy: -54.392 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -879.507300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.507300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.507300 (E_RNA) where: Base-Base interactions energy: -503.421 where: short stacking energy: -204.766 Base-Backbone interact. energy: 0.646 local terms energy: -241.732247 where: bonds (distance) C4'-P energy: -50.271 bonds (distance) P-C4' energy: -52.536 flat angles C4'-P-C4' energy: -59.620 flat angles P-C4'-P energy: -31.222 tors. eta vs tors. theta energy: -48.083 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -869.872967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.872967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.072967 (E_RNA) where: Base-Base interactions energy: -505.992 where: short stacking energy: -215.953 Base-Backbone interact. energy: -1.053 local terms energy: -244.028437 where: bonds (distance) C4'-P energy: -45.704 bonds (distance) P-C4' energy: -45.860 flat angles C4'-P-C4' energy: -45.983 flat angles P-C4'-P energy: -42.933 tors. eta vs tors. theta energy: -63.548 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: 6, replica: 4 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -687.959087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.959087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.759087 (E_RNA) where: Base-Base interactions energy: -376.928 where: short stacking energy: -162.609 Base-Backbone interact. energy: -1.012 local terms energy: -203.819460 where: bonds (distance) C4'-P energy: -36.084 bonds (distance) P-C4' energy: -48.904 flat angles C4'-P-C4' energy: -57.305 flat angles P-C4'-P energy: -24.640 tors. eta vs tors. theta energy: -36.886 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: 3 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -724.826494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.826494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.626494 (E_RNA) where: Base-Base interactions energy: -437.878 where: short stacking energy: -171.956 Base-Backbone interact. energy: 0.100 local terms energy: -207.848717 where: bonds (distance) C4'-P energy: -46.279 bonds (distance) P-C4' energy: -35.830 flat angles C4'-P-C4' energy: -46.329 flat angles P-C4'-P energy: -38.333 tors. eta vs tors. theta energy: -41.078 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -695.630196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.630196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.230196 (E_RNA) where: Base-Base interactions energy: -379.780 where: short stacking energy: -148.849 Base-Backbone interact. energy: 1.655 local terms energy: -195.105570 where: bonds (distance) C4'-P energy: -50.376 bonds (distance) P-C4' energy: -51.085 flat angles C4'-P-C4' energy: -30.546 flat angles P-C4'-P energy: -37.534 tors. eta vs tors. theta energy: -25.565 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: 9, replica: 6 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -614.233100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.233100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.433100 (E_RNA) where: Base-Base interactions energy: -319.829 where: short stacking energy: -144.991 Base-Backbone interact. energy: 0.490 local terms energy: -194.094224 where: bonds (distance) C4'-P energy: -42.086 bonds (distance) P-C4' energy: -44.586 flat angles C4'-P-C4' energy: -54.210 flat angles P-C4'-P energy: -23.558 tors. eta vs tors. theta energy: -29.654 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -549.649152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.649152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.449152 (E_RNA) where: Base-Base interactions energy: -309.441 where: short stacking energy: -142.450 Base-Backbone interact. energy: -0.300 local terms energy: -178.708447 where: bonds (distance) C4'-P energy: -45.687 bonds (distance) P-C4' energy: -43.133 flat angles C4'-P-C4' energy: -43.382 flat angles P-C4'-P energy: -28.655 tors. eta vs tors. theta energy: -17.852 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: 36 Temperature: 0.900000 Total energy: -992.102325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.102325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.102325 (E_RNA) where: Base-Base interactions energy: -620.615 where: short stacking energy: -248.170 Base-Backbone interact. energy: 0.225 local terms energy: -236.712448 where: bonds (distance) C4'-P energy: -52.461 bonds (distance) P-C4' energy: -45.188 flat angles C4'-P-C4' energy: -51.612 flat angles P-C4'-P energy: -32.203 tors. eta vs tors. theta energy: -55.248 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -993.855836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.855836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.255836 (E_RNA) where: Base-Base interactions energy: -600.351 where: short stacking energy: -261.706 Base-Backbone interact. energy: -0.502 local terms energy: -281.402919 where: bonds (distance) C4'-P energy: -59.896 bonds (distance) P-C4' energy: -51.541 flat angles C4'-P-C4' energy: -61.098 flat angles P-C4'-P energy: -34.700 tors. eta vs tors. theta energy: -74.167 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: 10 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -891.730692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.730692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.730692 (E_RNA) where: Base-Base interactions energy: -518.119 where: short stacking energy: -226.830 Base-Backbone interact. energy: -0.347 local terms energy: -238.264647 where: bonds (distance) C4'-P energy: -52.197 bonds (distance) P-C4' energy: -42.436 flat angles C4'-P-C4' energy: -54.929 flat angles P-C4'-P energy: -32.717 tors. eta vs tors. theta energy: -55.985 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -948.868810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.868810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.068810 (E_RNA) where: Base-Base interactions energy: -573.907 where: short stacking energy: -226.677 Base-Backbone interact. energy: -0.393 local terms energy: -237.768256 where: bonds (distance) C4'-P energy: -49.091 bonds (distance) P-C4' energy: -58.743 flat angles C4'-P-C4' energy: -42.642 flat angles P-C4'-P energy: -31.493 tors. eta vs tors. theta energy: -55.799 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -866.849808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.849808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.249808 (E_RNA) where: Base-Base interactions energy: -511.245 where: short stacking energy: -200.345 Base-Backbone interact. energy: -1.694 local terms energy: -233.310552 where: bonds (distance) C4'-P energy: -53.306 bonds (distance) P-C4' energy: -40.027 flat angles C4'-P-C4' energy: -48.177 flat angles P-C4'-P energy: -29.381 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: 6, replica: 4 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -701.255605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.255605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.455605 (E_RNA) where: Base-Base interactions energy: -373.293 where: short stacking energy: -166.138 Base-Backbone interact. energy: -0.314 local terms energy: -217.848440 where: bonds (distance) C4'-P energy: -48.504 bonds (distance) P-C4' energy: -47.327 flat angles C4'-P-C4' energy: -51.543 flat angles P-C4'-P energy: -38.880 tors. eta vs tors. theta energy: -31.594 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: 3 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -709.023022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.023022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.623022 (E_RNA) where: Base-Base interactions energy: -439.664 where: short stacking energy: -184.389 Base-Backbone interact. energy: -0.051 local terms energy: -191.908578 where: bonds (distance) C4'-P energy: -45.279 bonds (distance) P-C4' energy: -49.209 flat angles C4'-P-C4' energy: -38.690 flat angles P-C4'-P energy: -18.599 tors. eta vs tors. theta energy: -40.132 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: 8, replica: 1 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -709.492258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.492258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.492258 (E_RNA) where: Base-Base interactions energy: -399.787 where: short stacking energy: -155.575 Base-Backbone interact. energy: 3.043 local terms energy: -186.748028 where: bonds (distance) C4'-P energy: -45.901 bonds (distance) P-C4' energy: -37.475 flat angles C4'-P-C4' energy: -43.950 flat angles P-C4'-P energy: -27.986 tors. eta vs tors. theta energy: -31.436 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -594.832766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.832766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.432766 (E_RNA) where: Base-Base interactions energy: -315.420 where: short stacking energy: -136.859 Base-Backbone interact. energy: -0.033 local terms energy: -192.980053 where: bonds (distance) C4'-P energy: -43.881 bonds (distance) P-C4' energy: -46.290 flat angles C4'-P-C4' energy: -44.887 flat angles P-C4'-P energy: -36.141 tors. eta vs tors. theta energy: -21.781 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: 36 Temperature: 1.350000 Total energy: -545.766085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.766085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.966085 (E_RNA) where: Base-Base interactions energy: -295.529 where: short stacking energy: -128.828 Base-Backbone interact. energy: -0.315 local terms energy: -176.121811 where: bonds (distance) C4'-P energy: -45.524 bonds (distance) P-C4' energy: -41.837 flat angles C4'-P-C4' energy: -42.577 flat angles P-C4'-P energy: -25.607 tors. eta vs tors. theta energy: -20.577 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: 7 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -1001.222228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.222228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.222228 (E_RNA) where: Base-Base interactions energy: -589.123 where: short stacking energy: -258.333 Base-Backbone interact. energy: -1.735 local terms energy: -275.364736 where: bonds (distance) C4'-P energy: -60.148 bonds (distance) P-C4' energy: -57.953 flat angles C4'-P-C4' energy: -54.651 flat angles P-C4'-P energy: -43.097 tors. eta vs tors. theta energy: -59.516 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -1000.324671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.324671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.924671 (E_RNA) where: Base-Base interactions energy: -614.787 where: short stacking energy: -265.995 Base-Backbone interact. energy: 0.367 local terms energy: -263.504118 where: bonds (distance) C4'-P energy: -48.287 bonds (distance) P-C4' energy: -39.331 flat angles C4'-P-C4' energy: -61.942 flat angles P-C4'-P energy: -36.611 tors. eta vs tors. theta energy: -77.333 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: 10 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -908.905031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.905031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.705031 (E_RNA) where: Base-Base interactions energy: -520.760 where: short stacking energy: -227.377 Base-Backbone interact. energy: -0.051 local terms energy: -254.893438 where: bonds (distance) C4'-P energy: -46.551 bonds (distance) P-C4' energy: -49.876 flat angles C4'-P-C4' energy: -59.861 flat angles P-C4'-P energy: -39.103 tors. eta vs tors. theta energy: -59.502 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -948.105661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.105661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.905661 (E_RNA) where: Base-Base interactions energy: -572.256 where: short stacking energy: -231.139 Base-Backbone interact. energy: 0.016 local terms energy: -242.665732 where: bonds (distance) C4'-P energy: -45.661 bonds (distance) P-C4' energy: -46.929 flat angles C4'-P-C4' energy: -56.710 flat angles P-C4'-P energy: -38.385 tors. eta vs tors. theta energy: -54.981 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -851.540121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.540121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.940121 (E_RNA) where: Base-Base interactions energy: -492.182 where: short stacking energy: -219.604 Base-Backbone interact. energy: -1.602 local terms energy: -237.155834 where: bonds (distance) C4'-P energy: -51.112 bonds (distance) P-C4' energy: -40.991 flat angles C4'-P-C4' energy: -50.295 flat angles P-C4'-P energy: -33.285 tors. eta vs tors. theta energy: -61.473 Dist. restrs. and SS energy: -120.600 (S_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: 37 Temperature: 1.150000 Total energy: -727.477393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.477393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.277393 (E_RNA) where: Base-Base interactions energy: -422.665 where: short stacking energy: -170.304 Base-Backbone interact. energy: -1.072 local terms energy: -224.540678 where: bonds (distance) C4'-P energy: -41.927 bonds (distance) P-C4' energy: -54.183 flat angles C4'-P-C4' energy: -44.418 flat angles P-C4'-P energy: -39.563 tors. eta vs tors. theta energy: -44.450 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: 7, replica: 4 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -693.978314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.978314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.978314 (E_RNA) where: Base-Base interactions energy: -382.713 where: short stacking energy: -167.352 Base-Backbone interact. energy: -1.141 local terms energy: -193.123608 where: bonds (distance) C4'-P energy: -43.995 bonds (distance) P-C4' energy: -48.696 flat angles C4'-P-C4' energy: -52.410 flat angles P-C4'-P energy: -14.223 tors. eta vs tors. theta energy: -33.799 Dist. restrs. and SS energy: -117.000 (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: 37 Temperature: 1.250000 Total energy: -725.613899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.613899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.413899 (E_RNA) where: Base-Base interactions energy: -402.696 where: short stacking energy: -165.076 Base-Backbone interact. energy: -0.652 local terms energy: -198.065624 where: bonds (distance) C4'-P energy: -53.987 bonds (distance) P-C4' energy: -46.678 flat angles C4'-P-C4' energy: -40.023 flat angles P-C4'-P energy: -23.942 tors. eta vs tors. theta energy: -33.435 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -593.398996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.398996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.798996 (E_RNA) where: Base-Base interactions energy: -315.169 where: short stacking energy: -135.086 Base-Backbone interact. energy: -0.605 local terms energy: -184.025053 where: bonds (distance) C4'-P energy: -49.485 bonds (distance) P-C4' energy: -42.650 flat angles C4'-P-C4' energy: -41.432 flat angles P-C4'-P energy: -27.747 tors. eta vs tors. theta energy: -22.712 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: 2 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -513.864077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.864077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.064077 (E_RNA) where: Base-Base interactions energy: -279.214 where: short stacking energy: -123.106 Base-Backbone interact. energy: -1.470 local terms energy: -168.380319 where: bonds (distance) C4'-P energy: -39.797 bonds (distance) P-C4' energy: -40.832 flat angles C4'-P-C4' energy: -42.616 flat angles P-C4'-P energy: -26.900 tors. eta vs tors. theta energy: -18.234 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: 5 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -1037.299095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.299095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.699095 (E_RNA) where: Base-Base interactions energy: -624.405 where: short stacking energy: -253.236 Base-Backbone interact. energy: -0.206 local terms energy: -283.087566 where: bonds (distance) C4'-P energy: -57.286 bonds (distance) P-C4' energy: -53.600 flat angles C4'-P-C4' energy: -59.767 flat angles P-C4'-P energy: -40.236 tors. eta vs tors. theta energy: -72.199 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -978.723328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.723328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.723328 (E_RNA) where: Base-Base interactions energy: -575.011 where: short stacking energy: -247.008 Base-Backbone interact. energy: -0.363 local terms energy: -268.349066 where: bonds (distance) C4'-P energy: -54.057 bonds (distance) P-C4' energy: -42.878 flat angles C4'-P-C4' energy: -61.451 flat angles P-C4'-P energy: -38.742 tors. eta vs tors. theta energy: -71.220 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -922.976939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.976939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.776939 (E_RNA) where: Base-Base interactions energy: -523.059 where: short stacking energy: -237.529 Base-Backbone interact. energy: -0.705 local terms energy: -266.012273 where: bonds (distance) C4'-P energy: -47.292 bonds (distance) P-C4' energy: -56.217 flat angles C4'-P-C4' energy: -54.961 flat angles P-C4'-P energy: -40.376 tors. eta vs tors. theta energy: -67.166 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -934.218171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.218171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.218171 (E_RNA) where: Base-Base interactions energy: -543.082 where: short stacking energy: -232.274 Base-Backbone interact. energy: 1.606 local terms energy: -257.742617 where: bonds (distance) C4'-P energy: -46.705 bonds (distance) P-C4' energy: -57.067 flat angles C4'-P-C4' energy: -58.997 flat angles P-C4'-P energy: -39.037 tors. eta vs tors. theta energy: -55.937 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -757.387789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.387789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.587789 (E_RNA) where: Base-Base interactions energy: -452.004 where: short stacking energy: -183.196 Base-Backbone interact. energy: 2.138 local terms energy: -224.721417 where: bonds (distance) C4'-P energy: -48.572 bonds (distance) P-C4' energy: -43.986 flat angles C4'-P-C4' energy: -52.600 flat angles P-C4'-P energy: -32.777 tors. eta vs tors. theta energy: -46.787 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: 9 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -851.489187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.489187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.489187 (E_RNA) where: Base-Base interactions energy: -485.739 where: short stacking energy: -211.284 Base-Backbone interact. energy: -1.336 local terms energy: -238.414294 where: bonds (distance) C4'-P energy: -47.442 bonds (distance) P-C4' energy: -49.328 flat angles C4'-P-C4' energy: -38.948 flat angles P-C4'-P energy: -41.476 tors. eta vs tors. theta energy: -61.221 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -731.043982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.043982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.643982 (E_RNA) where: Base-Base interactions energy: -415.625 where: short stacking energy: -181.025 Base-Backbone interact. energy: -0.458 local terms energy: -192.560965 where: bonds (distance) C4'-P energy: -39.288 bonds (distance) P-C4' energy: -45.519 flat angles C4'-P-C4' energy: -47.715 flat angles P-C4'-P energy: -22.270 tors. eta vs tors. theta energy: -37.769 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: 8, replica: 1 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -743.904749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.904749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.104749 (E_RNA) where: Base-Base interactions energy: -400.196 where: short stacking energy: -163.760 Base-Backbone interact. energy: -1.211 local terms energy: -214.697598 where: bonds (distance) C4'-P energy: -42.502 bonds (distance) P-C4' energy: -49.043 flat angles C4'-P-C4' energy: -54.391 flat angles P-C4'-P energy: -30.792 tors. eta vs tors. theta energy: -37.970 Dist. restrs. and SS energy: -127.800 (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: 38 Temperature: 1.300000 Total energy: -570.682508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.682508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.082508 (E_RNA) where: Base-Base interactions energy: -317.987 where: short stacking energy: -129.999 Base-Backbone interact. energy: -1.473 local terms energy: -157.622416 where: bonds (distance) C4'-P energy: -34.975 bonds (distance) P-C4' energy: -29.140 flat angles C4'-P-C4' energy: -33.675 flat angles P-C4'-P energy: -34.350 tors. eta vs tors. theta energy: -25.482 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: 38 Temperature: 1.350000 Total energy: -524.647678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.647678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.647678 (E_RNA) where: Base-Base interactions energy: -289.653 where: short stacking energy: -116.674 Base-Backbone interact. energy: -1.456 local terms energy: -170.538606 where: bonds (distance) C4'-P energy: -45.688 bonds (distance) P-C4' energy: -50.707 flat angles C4'-P-C4' energy: -41.828 flat angles P-C4'-P energy: -18.419 tors. eta vs tors. theta energy: -13.898 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -1038.872479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.872479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.072479 (E_RNA) where: Base-Base interactions energy: -633.566 where: short stacking energy: -278.060 Base-Backbone interact. energy: 0.386 local terms energy: -268.892839 where: bonds (distance) C4'-P energy: -44.100 bonds (distance) P-C4' energy: -48.691 flat angles C4'-P-C4' energy: -59.383 flat angles P-C4'-P energy: -40.136 tors. eta vs tors. theta energy: -76.582 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -959.305092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.305092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.505092 (E_RNA) where: Base-Base interactions energy: -570.550 where: short stacking energy: -230.731 Base-Backbone interact. energy: -1.672 local terms energy: -250.282899 where: bonds (distance) C4'-P energy: -51.588 bonds (distance) P-C4' energy: -55.790 flat angles C4'-P-C4' energy: -55.518 flat angles P-C4'-P energy: -32.175 tors. eta vs tors. theta energy: -55.211 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -916.305514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.305514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.705514 (E_RNA) where: Base-Base interactions energy: -527.939 where: short stacking energy: -245.618 Base-Backbone interact. energy: -0.300 local terms energy: -258.465672 where: bonds (distance) C4'-P energy: -48.484 bonds (distance) P-C4' energy: -49.159 flat angles C4'-P-C4' energy: -53.987 flat angles P-C4'-P energy: -40.900 tors. eta vs tors. theta energy: -65.936 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -943.687395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.687395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.887395 (E_RNA) where: Base-Base interactions energy: -549.705 where: short stacking energy: -239.848 Base-Backbone interact. energy: -0.663 local terms energy: -256.518682 where: bonds (distance) C4'-P energy: -53.577 bonds (distance) P-C4' energy: -45.258 flat angles C4'-P-C4' energy: -57.499 flat angles P-C4'-P energy: -33.504 tors. eta vs tors. theta energy: -66.681 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -772.394162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.394162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.994162 (E_RNA) where: Base-Base interactions energy: -477.366 where: short stacking energy: -184.671 Base-Backbone interact. energy: 4.257 local terms energy: -212.884314 where: bonds (distance) C4'-P energy: -44.843 bonds (distance) P-C4' energy: -44.849 flat angles C4'-P-C4' energy: -45.349 flat angles P-C4'-P energy: -32.289 tors. eta vs tors. theta energy: -45.554 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: 39 Temperature: 1.150000 Total energy: -846.350086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.350086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.950086 (E_RNA) where: Base-Base interactions energy: -488.429 where: short stacking energy: -214.894 Base-Backbone interact. energy: -1.739 local terms energy: -224.781912 where: bonds (distance) C4'-P energy: -43.218 bonds (distance) P-C4' energy: -47.278 flat angles C4'-P-C4' energy: -51.103 flat angles P-C4'-P energy: -24.119 tors. eta vs tors. theta energy: -59.064 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -751.303289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.303289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.903289 (E_RNA) where: Base-Base interactions energy: -417.798 where: short stacking energy: -175.693 Base-Backbone interact. energy: 2.244 local terms energy: -213.349636 where: bonds (distance) C4'-P energy: -40.741 bonds (distance) P-C4' energy: -49.004 flat angles C4'-P-C4' energy: -48.234 flat angles P-C4'-P energy: -41.570 tors. eta vs tors. theta energy: -33.801 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: 8, replica: 1 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -746.944508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.944508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.744508 (E_RNA) where: Base-Base interactions energy: -413.865 where: short stacking energy: -183.489 Base-Backbone interact. energy: -0.628 local terms energy: -199.251055 where: bonds (distance) C4'-P energy: -40.061 bonds (distance) P-C4' energy: -46.520 flat angles C4'-P-C4' energy: -50.276 flat angles P-C4'-P energy: -27.556 tors. eta vs tors. theta energy: -34.838 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -608.051186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.051186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.251186 (E_RNA) where: Base-Base interactions energy: -329.683 where: short stacking energy: -151.804 Base-Backbone interact. energy: 0.360 local terms energy: -186.928697 where: bonds (distance) C4'-P energy: -37.005 bonds (distance) P-C4' energy: -49.604 flat angles C4'-P-C4' energy: -42.013 flat angles P-C4'-P energy: -24.497 tors. eta vs tors. theta energy: -33.810 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: -522.527782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.527782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.127782 (E_RNA) where: Base-Base interactions energy: -292.181 where: short stacking energy: -127.822 Base-Backbone interact. energy: 0.074 local terms energy: -162.020695 where: bonds (distance) C4'-P energy: -41.612 bonds (distance) P-C4' energy: -44.824 flat angles C4'-P-C4' energy: -33.723 flat angles P-C4'-P energy: -23.702 tors. eta vs tors. theta energy: -18.160 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: 1, replica: 5 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -1046.115055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.115055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.315055 (E_RNA) where: Base-Base interactions energy: -625.736 where: short stacking energy: -269.069 Base-Backbone interact. energy: -0.164 local terms energy: -283.414560 where: bonds (distance) C4'-P energy: -51.109 bonds (distance) P-C4' energy: -54.740 flat angles C4'-P-C4' energy: -59.052 flat angles P-C4'-P energy: -42.639 tors. eta vs tors. theta energy: -75.875 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -971.495230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.495230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.695230 (E_RNA) where: Base-Base interactions energy: -578.514 where: short stacking energy: -235.018 Base-Backbone interact. energy: -0.889 local terms energy: -255.291975 where: bonds (distance) C4'-P energy: -47.457 bonds (distance) P-C4' energy: -56.375 flat angles C4'-P-C4' energy: -53.276 flat angles P-C4'-P energy: -33.652 tors. eta vs tors. theta energy: -64.532 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -957.045437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.045437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.245437 (E_RNA) where: Base-Base interactions energy: -572.097 where: short stacking energy: -240.005 Base-Backbone interact. energy: -0.432 local terms energy: -247.717061 where: bonds (distance) C4'-P energy: -36.168 bonds (distance) P-C4' energy: -55.149 flat angles C4'-P-C4' energy: -57.075 flat angles P-C4'-P energy: -31.446 tors. eta vs tors. theta energy: -67.880 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -925.496026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.496026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.496026 (E_RNA) where: Base-Base interactions energy: -531.100 where: short stacking energy: -247.045 Base-Backbone interact. energy: -0.660 local terms energy: -258.735811 where: bonds (distance) C4'-P energy: -51.006 bonds (distance) P-C4' energy: -45.302 flat angles C4'-P-C4' energy: -58.472 flat angles P-C4'-P energy: -40.297 tors. eta vs tors. theta energy: -63.660 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -878.231450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.231450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.831450 (E_RNA) where: Base-Base interactions energy: -510.740 where: short stacking energy: -226.664 Base-Backbone interact. energy: -1.099 local terms energy: -234.991804 where: bonds (distance) C4'-P energy: -46.625 bonds (distance) P-C4' energy: -39.802 flat angles C4'-P-C4' energy: -56.465 flat angles P-C4'-P energy: -33.829 tors. eta vs tors. theta energy: -58.270 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -725.706241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.706241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.106241 (E_RNA) where: Base-Base interactions energy: -430.215 where: short stacking energy: -181.424 Base-Backbone interact. energy: 0.939 local terms energy: -220.830349 where: bonds (distance) C4'-P energy: -48.205 bonds (distance) P-C4' energy: -42.767 flat angles C4'-P-C4' energy: -48.278 flat angles P-C4'-P energy: -28.347 tors. eta vs tors. theta energy: -53.234 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: 7, replica: 1 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -751.380578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.380578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.380578 (E_RNA) where: Base-Base interactions energy: -431.638 where: short stacking energy: -179.567 Base-Backbone interact. energy: 0.279 local terms energy: -194.022015 where: bonds (distance) C4'-P energy: -32.633 bonds (distance) P-C4' energy: -46.621 flat angles C4'-P-C4' energy: -44.582 flat angles P-C4'-P energy: -31.535 tors. eta vs tors. theta energy: -38.650 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -709.263569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.263569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.063569 (E_RNA) where: Base-Base interactions energy: -392.881 where: short stacking energy: -170.157 Base-Backbone interact. energy: -0.979 local terms energy: -200.203973 where: bonds (distance) C4'-P energy: -36.118 bonds (distance) P-C4' energy: -48.553 flat angles C4'-P-C4' energy: -50.686 flat angles P-C4'-P energy: -29.082 tors. eta vs tors. theta energy: -35.766 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: 9, replica: 6 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -612.380469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.380469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.580469 (E_RNA) where: Base-Base interactions energy: -360.347 where: short stacking energy: -174.580 Base-Backbone interact. energy: 0.053 local terms energy: -169.287262 where: bonds (distance) C4'-P energy: -37.492 bonds (distance) P-C4' energy: -26.601 flat angles C4'-P-C4' energy: -36.616 flat angles P-C4'-P energy: -26.922 tors. eta vs tors. theta energy: -41.656 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: 2 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -591.656145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.656145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.456145 (E_RNA) where: Base-Base interactions energy: -332.775 where: short stacking energy: -146.501 Base-Backbone interact. energy: -0.460 local terms energy: -179.220705 where: bonds (distance) C4'-P energy: -44.379 bonds (distance) P-C4' energy: -46.926 flat angles C4'-P-C4' energy: -44.925 flat angles P-C4'-P energy: -19.321 tors. eta vs tors. theta energy: -23.670 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: 5 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -1050.917463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.917463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.517463 (E_RNA) where: Base-Base interactions energy: -644.923 where: short stacking energy: -277.474 Base-Backbone interact. energy: -0.724 local terms energy: -273.870198 where: bonds (distance) C4'-P energy: -51.358 bonds (distance) P-C4' energy: -47.679 flat angles C4'-P-C4' energy: -53.186 flat angles P-C4'-P energy: -38.719 tors. eta vs tors. theta energy: -82.928 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -979.170649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.170649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.170649 (E_RNA) where: Base-Base interactions energy: -571.372 where: short stacking energy: -240.692 Base-Backbone interact. energy: -0.714 local terms energy: -272.083809 where: bonds (distance) C4'-P energy: -51.047 bonds (distance) P-C4' energy: -55.077 flat angles C4'-P-C4' energy: -60.092 flat angles P-C4'-P energy: -39.471 tors. eta vs tors. theta energy: -66.396 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -949.707307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.707307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.307307 (E_RNA) where: Base-Base interactions energy: -561.346 where: short stacking energy: -232.427 Base-Backbone interact. energy: 4.494 local terms energy: -261.455511 where: bonds (distance) C4'-P energy: -61.892 bonds (distance) P-C4' energy: -43.644 flat angles C4'-P-C4' energy: -59.998 flat angles P-C4'-P energy: -36.935 tors. eta vs tors. theta energy: -58.986 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -915.145257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.145257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.545257 (E_RNA) where: Base-Base interactions energy: -522.765 where: short stacking energy: -230.717 Base-Backbone interact. energy: -0.714 local terms energy: -262.066046 where: bonds (distance) C4'-P energy: -54.406 bonds (distance) P-C4' energy: -51.116 flat angles C4'-P-C4' energy: -56.979 flat angles P-C4'-P energy: -26.865 tors. eta vs tors. theta energy: -72.700 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -877.646543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.646543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.446543 (E_RNA) where: Base-Base interactions energy: -497.372 where: short stacking energy: -219.376 Base-Backbone interact. energy: 0.761 local terms energy: -247.835716 where: bonds (distance) C4'-P energy: -43.574 bonds (distance) P-C4' energy: -57.739 flat angles C4'-P-C4' energy: -56.639 flat angles P-C4'-P energy: -35.532 tors. eta vs tors. theta energy: -54.352 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -752.797724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.797724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.797724 (E_RNA) where: Base-Base interactions energy: -412.520 where: short stacking energy: -182.819 Base-Backbone interact. energy: 2.337 local terms energy: -216.614769 where: bonds (distance) C4'-P energy: -41.078 bonds (distance) P-C4' energy: -42.230 flat angles C4'-P-C4' energy: -44.688 flat angles P-C4'-P energy: -36.808 tors. eta vs tors. theta energy: -51.811 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -687.843627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.843627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.843627 (E_RNA) where: Base-Base interactions energy: -412.418 where: short stacking energy: -173.766 Base-Backbone interact. energy: 1.556 local terms energy: -195.981393 where: bonds (distance) C4'-P energy: -49.908 bonds (distance) P-C4' energy: -34.800 flat angles C4'-P-C4' energy: -40.715 flat angles P-C4'-P energy: -27.274 tors. eta vs tors. theta energy: -43.286 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: 8, replica: 4 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -733.000336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.000336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.600336 (E_RNA) where: Base-Base interactions energy: -396.992 where: short stacking energy: -157.782 Base-Backbone interact. energy: -1.369 local terms energy: -212.239286 where: bonds (distance) C4'-P energy: -47.925 bonds (distance) P-C4' energy: -50.876 flat angles C4'-P-C4' energy: -48.988 flat angles P-C4'-P energy: -37.548 tors. eta vs tors. theta energy: -26.903 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: 9, replica: 6 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -598.390134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.390134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.590134 (E_RNA) where: Base-Base interactions energy: -313.609 where: short stacking energy: -131.498 Base-Backbone interact. energy: -0.660 local terms energy: -192.321152 where: bonds (distance) C4'-P energy: -48.935 bonds (distance) P-C4' energy: -50.403 flat angles C4'-P-C4' energy: -40.166 flat angles P-C4'-P energy: -28.971 tors. eta vs tors. theta energy: -23.845 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: 41 Temperature: 1.350000 Total energy: -564.894967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.894967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.494967 (E_RNA) where: Base-Base interactions energy: -313.976 where: short stacking energy: -126.570 Base-Backbone interact. energy: 1.698 local terms energy: -166.217242 where: bonds (distance) C4'-P energy: -42.422 bonds (distance) P-C4' energy: -46.470 flat angles C4'-P-C4' energy: -44.146 flat angles P-C4'-P energy: -13.145 tors. eta vs tors. theta energy: -20.035 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: 5 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -1044.607021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.607021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.407021 (E_RNA) where: Base-Base interactions energy: -650.393 where: short stacking energy: -279.636 Base-Backbone interact. energy: -0.157 local terms energy: -260.856354 where: bonds (distance) C4'-P energy: -45.377 bonds (distance) P-C4' energy: -52.001 flat angles C4'-P-C4' energy: -56.485 flat angles P-C4'-P energy: -31.021 tors. eta vs tors. theta energy: -75.972 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -978.201889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.201889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.801889 (E_RNA) where: Base-Base interactions energy: -587.225 where: short stacking energy: -258.727 Base-Backbone interact. energy: -0.542 local terms energy: -259.035324 where: bonds (distance) C4'-P energy: -50.573 bonds (distance) P-C4' energy: -51.396 flat angles C4'-P-C4' energy: -56.183 flat angles P-C4'-P energy: -37.258 tors. eta vs tors. theta energy: -63.624 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -951.848932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.848932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.848932 (E_RNA) where: Base-Base interactions energy: -564.479 where: short stacking energy: -230.837 Base-Backbone interact. energy: -0.689 local terms energy: -251.680683 where: bonds (distance) C4'-P energy: -51.602 bonds (distance) P-C4' energy: -52.839 flat angles C4'-P-C4' energy: -41.507 flat angles P-C4'-P energy: -44.059 tors. eta vs tors. theta energy: -61.674 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -917.159592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.159592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.559592 (E_RNA) where: Base-Base interactions energy: -540.385 where: short stacking energy: -246.767 Base-Backbone interact. energy: -1.198 local terms energy: -245.976448 where: bonds (distance) C4'-P energy: -55.030 bonds (distance) P-C4' energy: -45.302 flat angles C4'-P-C4' energy: -41.925 flat angles P-C4'-P energy: -33.314 tors. eta vs tors. theta energy: -70.406 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -879.298751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.298751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.498751 (E_RNA) where: Base-Base interactions energy: -497.517 where: short stacking energy: -211.043 Base-Backbone interact. energy: 0.288 local terms energy: -245.269724 where: bonds (distance) C4'-P energy: -46.441 bonds (distance) P-C4' energy: -54.789 flat angles C4'-P-C4' energy: -60.690 flat angles P-C4'-P energy: -33.037 tors. eta vs tors. theta energy: -50.314 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -774.730262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.730262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.130262 (E_RNA) where: Base-Base interactions energy: -451.941 where: short stacking energy: -200.151 Base-Backbone interact. energy: 0.016 local terms energy: -202.205672 where: bonds (distance) C4'-P energy: -37.128 bonds (distance) P-C4' energy: -37.569 flat angles C4'-P-C4' energy: -46.101 flat angles P-C4'-P energy: -34.832 tors. eta vs tors. theta energy: -46.576 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: 7, replica: 4 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -732.938370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.938370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.938370 (E_RNA) where: Base-Base interactions energy: -403.741 where: short stacking energy: -171.731 Base-Backbone interact. energy: -0.649 local terms energy: -202.547761 where: bonds (distance) C4'-P energy: -38.681 bonds (distance) P-C4' energy: -48.363 flat angles C4'-P-C4' energy: -48.243 flat angles P-C4'-P energy: -31.877 tors. eta vs tors. theta energy: -35.383 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -669.177666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.177666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.177666 (E_RNA) where: Base-Base interactions energy: -379.919 where: short stacking energy: -160.346 Base-Backbone interact. energy: -0.794 local terms energy: -207.464928 where: bonds (distance) C4'-P energy: -48.037 bonds (distance) P-C4' energy: -44.927 flat angles C4'-P-C4' energy: -44.228 flat angles P-C4'-P energy: -37.200 tors. eta vs tors. theta energy: -33.072 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: 6 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -627.909451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.909451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.309451 (E_RNA) where: Base-Base interactions energy: -325.817 where: short stacking energy: -156.055 Base-Backbone interact. energy: -0.892 local terms energy: -207.600361 where: bonds (distance) C4'-P energy: -45.743 bonds (distance) P-C4' energy: -46.038 flat angles C4'-P-C4' energy: -46.861 flat angles P-C4'-P energy: -29.674 tors. eta vs tors. theta energy: -39.284 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: 42 Temperature: 1.350000 Total energy: -548.281597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.281597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.281597 (E_RNA) where: Base-Base interactions energy: -310.882 where: short stacking energy: -132.341 Base-Backbone interact. energy: -0.807 local terms energy: -164.592500 where: bonds (distance) C4'-P energy: -46.834 bonds (distance) P-C4' energy: -38.806 flat angles C4'-P-C4' energy: -40.791 flat angles P-C4'-P energy: -18.227 tors. eta vs tors. theta energy: -19.933 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: 5 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -1057.716707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.716707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.916707 (E_RNA) where: Base-Base interactions energy: -633.789 where: short stacking energy: -273.914 Base-Backbone interact. energy: -1.570 local terms energy: -285.558292 where: bonds (distance) C4'-P energy: -54.572 bonds (distance) P-C4' energy: -49.913 flat angles C4'-P-C4' energy: -54.812 flat angles P-C4'-P energy: -46.086 tors. eta vs tors. theta energy: -80.175 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -982.183391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.183391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.983391 (E_RNA) where: Base-Base interactions energy: -581.767 where: short stacking energy: -260.254 Base-Backbone interact. energy: -2.388 local terms energy: -264.827855 where: bonds (distance) C4'-P energy: -56.542 bonds (distance) P-C4' energy: -45.424 flat angles C4'-P-C4' energy: -58.361 flat angles P-C4'-P energy: -33.084 tors. eta vs tors. theta energy: -71.417 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -947.268893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.268893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.268893 (E_RNA) where: Base-Base interactions energy: -556.994 where: short stacking energy: -221.056 Base-Backbone interact. energy: -1.122 local terms energy: -254.152920 where: bonds (distance) C4'-P energy: -51.728 bonds (distance) P-C4' energy: -57.807 flat angles C4'-P-C4' energy: -53.977 flat angles P-C4'-P energy: -38.861 tors. eta vs tors. theta energy: -51.780 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -889.507884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.507884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.107884 (E_RNA) where: Base-Base interactions energy: -509.780 where: short stacking energy: -230.443 Base-Backbone interact. energy: 0.447 local terms energy: -248.774915 where: bonds (distance) C4'-P energy: -45.692 bonds (distance) P-C4' energy: -42.121 flat angles C4'-P-C4' energy: -59.761 flat angles P-C4'-P energy: -44.782 tors. eta vs tors. theta energy: -56.419 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -884.170900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.170900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.170900 (E_RNA) where: Base-Base interactions energy: -522.648 where: short stacking energy: -228.138 Base-Backbone interact. energy: -0.565 local terms energy: -225.957634 where: bonds (distance) C4'-P energy: -44.018 bonds (distance) P-C4' energy: -43.781 flat angles C4'-P-C4' energy: -45.610 flat angles P-C4'-P energy: -36.896 tors. eta vs tors. theta energy: -55.652 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -774.777874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.777874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.377874 (E_RNA) where: Base-Base interactions energy: -440.608 where: short stacking energy: -196.651 Base-Backbone interact. energy: 0.006 local terms energy: -211.775749 where: bonds (distance) C4'-P energy: -28.512 bonds (distance) P-C4' energy: -52.395 flat angles C4'-P-C4' energy: -49.201 flat angles P-C4'-P energy: -36.476 tors. eta vs tors. theta energy: -45.191 Dist. restrs. and SS energy: -122.400 (S_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: 43 Temperature: 1.200000 Total energy: -737.692411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.692411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.892411 (E_RNA) where: Base-Base interactions energy: -405.831 where: short stacking energy: -161.952 Base-Backbone interact. energy: -0.013 local terms energy: -204.048460 where: bonds (distance) C4'-P energy: -39.437 bonds (distance) P-C4' energy: -53.666 flat angles C4'-P-C4' energy: -45.174 flat angles P-C4'-P energy: -34.039 tors. eta vs tors. theta energy: -31.733 Dist. restrs. and SS energy: -127.800 (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: 43 Temperature: 1.250000 Total energy: -679.039424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.039424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.239424 (E_RNA) where: Base-Base interactions energy: -402.328 where: short stacking energy: -172.104 Base-Backbone interact. energy: 0.332 local terms energy: -203.243069 where: bonds (distance) C4'-P energy: -43.882 bonds (distance) P-C4' energy: -44.945 flat angles C4'-P-C4' energy: -42.444 flat angles P-C4'-P energy: -34.457 tors. eta vs tors. theta energy: -37.515 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: 9, replica: 6 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -614.516807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.516807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.716807 (E_RNA) where: Base-Base interactions energy: -335.731 where: short stacking energy: -147.148 Base-Backbone interact. energy: -0.758 local terms energy: -186.228145 where: bonds (distance) C4'-P energy: -43.235 bonds (distance) P-C4' energy: -43.616 flat angles C4'-P-C4' energy: -42.805 flat angles P-C4'-P energy: -21.059 tors. eta vs tors. theta energy: -35.513 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: 10, replica: 2 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -567.594005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.594005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.594005 (E_RNA) where: Base-Base interactions energy: -318.096 where: short stacking energy: -143.054 Base-Backbone interact. energy: -2.096 local terms energy: -175.402682 where: bonds (distance) C4'-P energy: -35.341 bonds (distance) P-C4' energy: -43.623 flat angles C4'-P-C4' energy: -44.393 flat angles P-C4'-P energy: -24.695 tors. eta vs tors. theta energy: -27.351 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: 5 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -1060.396103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.396103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.196103 (E_RNA) where: Base-Base interactions energy: -643.250 where: short stacking energy: -273.593 Base-Backbone interact. energy: -0.526 local terms energy: -283.419885 where: bonds (distance) C4'-P energy: -53.358 bonds (distance) P-C4' energy: -52.369 flat angles C4'-P-C4' energy: -61.051 flat angles P-C4'-P energy: -39.457 tors. eta vs tors. theta energy: -77.185 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -983.458052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.458052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.658052 (E_RNA) where: Base-Base interactions energy: -589.123 where: short stacking energy: -251.962 Base-Backbone interact. energy: -0.787 local terms energy: -256.748277 where: bonds (distance) C4'-P energy: -45.573 bonds (distance) P-C4' energy: -42.985 flat angles C4'-P-C4' energy: -55.449 flat angles P-C4'-P energy: -45.027 tors. eta vs tors. theta energy: -67.715 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -932.429337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.429337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.629337 (E_RNA) where: Base-Base interactions energy: -541.498 where: short stacking energy: -229.404 Base-Backbone interact. energy: -0.624 local terms energy: -253.507879 where: bonds (distance) C4'-P energy: -50.135 bonds (distance) P-C4' energy: -52.530 flat angles C4'-P-C4' energy: -54.580 flat angles P-C4'-P energy: -41.742 tors. eta vs tors. theta energy: -54.521 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -908.424684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.424684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.624684 (E_RNA) where: Base-Base interactions energy: -520.827 where: short stacking energy: -240.158 Base-Backbone interact. energy: -1.367 local terms energy: -249.431097 where: bonds (distance) C4'-P energy: -55.076 bonds (distance) P-C4' energy: -54.657 flat angles C4'-P-C4' energy: -49.175 flat angles P-C4'-P energy: -28.156 tors. eta vs tors. theta energy: -62.367 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -887.634408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.634408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.034408 (E_RNA) where: Base-Base interactions energy: -527.246 where: short stacking energy: -229.330 Base-Backbone interact. energy: -1.420 local terms energy: -229.367920 where: bonds (distance) C4'-P energy: -45.308 bonds (distance) P-C4' energy: -45.310 flat angles C4'-P-C4' energy: -44.423 flat angles P-C4'-P energy: -35.763 tors. eta vs tors. theta energy: -58.564 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -795.428851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.428851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.428851 (E_RNA) where: Base-Base interactions energy: -436.769 where: short stacking energy: -187.621 Base-Backbone interact. energy: -0.597 local terms energy: -232.063193 where: bonds (distance) C4'-P energy: -42.466 bonds (distance) P-C4' energy: -40.762 flat angles C4'-P-C4' energy: -46.659 flat angles P-C4'-P energy: -39.508 tors. eta vs tors. theta energy: -62.669 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -746.054922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.054922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.254922 (E_RNA) where: Base-Base interactions energy: -422.831 where: short stacking energy: -183.547 Base-Backbone interact. energy: -0.730 local terms energy: -194.693230 where: bonds (distance) C4'-P energy: -37.543 bonds (distance) P-C4' energy: -42.553 flat angles C4'-P-C4' energy: -47.341 flat angles P-C4'-P energy: -30.075 tors. eta vs tors. theta energy: -37.181 Dist. restrs. and SS energy: -127.800 (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: 44 Temperature: 1.250000 Total energy: -709.564265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.564265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.564265 (E_RNA) where: Base-Base interactions energy: -414.386 where: short stacking energy: -187.786 Base-Backbone interact. energy: -1.792 local terms energy: -221.385884 where: bonds (distance) C4'-P energy: -37.301 bonds (distance) P-C4' energy: -51.158 flat angles C4'-P-C4' energy: -53.640 flat angles P-C4'-P energy: -35.024 tors. eta vs tors. theta energy: -44.264 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: 9, replica: 2 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -576.008874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.008874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.808874 (E_RNA) where: Base-Base interactions energy: -329.625 where: short stacking energy: -136.375 Base-Backbone interact. energy: -1.105 local terms energy: -175.078096 where: bonds (distance) C4'-P energy: -43.589 bonds (distance) P-C4' energy: -36.987 flat angles C4'-P-C4' energy: -42.975 flat angles P-C4'-P energy: -20.414 tors. eta vs tors. theta energy: -31.113 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: 10, replica: 6 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -561.792258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.792258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.992258 (E_RNA) where: Base-Base interactions energy: -277.886 where: short stacking energy: -133.228 Base-Backbone interact. energy: 0.970 local terms energy: -193.076334 where: bonds (distance) C4'-P energy: -53.299 bonds (distance) P-C4' energy: -50.255 flat angles C4'-P-C4' energy: -44.010 flat angles P-C4'-P energy: -22.286 tors. eta vs tors. theta energy: -23.225 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: 5 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -1066.925414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.925414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.925414 (E_RNA) where: Base-Base interactions energy: -645.068 where: short stacking energy: -280.717 Base-Backbone interact. energy: -0.670 local terms energy: -286.186847 where: bonds (distance) C4'-P energy: -44.816 bonds (distance) P-C4' energy: -55.941 flat angles C4'-P-C4' energy: -59.595 flat angles P-C4'-P energy: -44.238 tors. eta vs tors. theta energy: -81.597 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -979.871958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.871958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.871958 (E_RNA) where: Base-Base interactions energy: -588.055 where: short stacking energy: -248.045 Base-Backbone interact. energy: 0.327 local terms energy: -257.143394 where: bonds (distance) C4'-P energy: -55.801 bonds (distance) P-C4' energy: -56.206 flat angles C4'-P-C4' energy: -45.650 flat angles P-C4'-P energy: -34.195 tors. eta vs tors. theta energy: -65.291 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -944.478484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.478484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.278484 (E_RNA) where: Base-Base interactions energy: -558.158 where: short stacking energy: -255.468 Base-Backbone interact. energy: 0.358 local terms energy: -253.478548 where: bonds (distance) C4'-P energy: -41.125 bonds (distance) P-C4' energy: -54.906 flat angles C4'-P-C4' energy: -57.600 flat angles P-C4'-P energy: -34.457 tors. eta vs tors. theta energy: -65.391 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -902.323694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.323694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.123694 (E_RNA) where: Base-Base interactions energy: -508.723 where: short stacking energy: -216.461 Base-Backbone interact. energy: 0.102 local terms energy: -260.501820 where: bonds (distance) C4'-P energy: -51.800 bonds (distance) P-C4' energy: -49.456 flat angles C4'-P-C4' energy: -59.098 flat angles P-C4'-P energy: -42.406 tors. eta vs tors. theta energy: -57.742 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -883.409574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.409574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.009574 (E_RNA) where: Base-Base interactions energy: -508.812 where: short stacking energy: -218.409 Base-Backbone interact. energy: -1.359 local terms energy: -241.837647 where: bonds (distance) C4'-P energy: -52.840 bonds (distance) P-C4' energy: -39.273 flat angles C4'-P-C4' energy: -51.933 flat angles P-C4'-P energy: -36.347 tors. eta vs tors. theta energy: -61.446 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -773.331071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.331071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.331071 (E_RNA) where: Base-Base interactions energy: -438.553 where: short stacking energy: -182.805 Base-Backbone interact. energy: -0.002 local terms energy: -208.776287 where: bonds (distance) C4'-P energy: -49.390 bonds (distance) P-C4' energy: -45.758 flat angles C4'-P-C4' energy: -44.800 flat angles P-C4'-P energy: -33.791 tors. eta vs tors. theta energy: -35.037 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -756.847873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.847873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.847873 (E_RNA) where: Base-Base interactions energy: -418.255 where: short stacking energy: -178.622 Base-Backbone interact. energy: -2.495 local terms energy: -210.097642 where: bonds (distance) C4'-P energy: -42.313 bonds (distance) P-C4' energy: -51.713 flat angles C4'-P-C4' energy: -50.506 flat angles P-C4'-P energy: -29.294 tors. eta vs tors. theta energy: -36.271 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -647.356541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.356541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.756541 (E_RNA) where: Base-Base interactions energy: -357.728 where: short stacking energy: -163.444 Base-Backbone interact. energy: 5.917 local terms energy: -219.946040 where: bonds (distance) C4'-P energy: -47.748 bonds (distance) P-C4' energy: -61.203 flat angles C4'-P-C4' energy: -42.363 flat angles P-C4'-P energy: -29.559 tors. eta vs tors. theta energy: -39.072 Dist. restrs. and SS energy: -75.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -562.629872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.629872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.429872 (E_RNA) where: Base-Base interactions energy: -316.365 where: short stacking energy: -143.099 Base-Backbone interact. energy: -0.475 local terms energy: -175.590066 where: bonds (distance) C4'-P energy: -47.457 bonds (distance) P-C4' energy: -35.571 flat angles C4'-P-C4' energy: -42.498 flat angles P-C4'-P energy: -24.965 tors. eta vs tors. theta energy: -25.098 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: 10, replica: 6 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -593.490643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.490643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.890643 (E_RNA) where: Base-Base interactions energy: -319.252 where: short stacking energy: -146.658 Base-Backbone interact. energy: 0.145 local terms energy: -180.784274 where: bonds (distance) C4'-P energy: -44.313 bonds (distance) P-C4' energy: -40.528 flat angles C4'-P-C4' energy: -45.156 flat angles P-C4'-P energy: -23.366 tors. eta vs tors. theta energy: -27.421 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: 5 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -1064.314243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.314243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.514243 (E_RNA) where: Base-Base interactions energy: -649.908 where: short stacking energy: -279.856 Base-Backbone interact. energy: -0.626 local terms energy: -276.980663 where: bonds (distance) C4'-P energy: -42.455 bonds (distance) P-C4' energy: -56.689 flat angles C4'-P-C4' energy: -52.147 flat angles P-C4'-P energy: -46.643 tors. eta vs tors. theta energy: -79.048 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -989.423630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.423630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.423630 (E_RNA) where: Base-Base interactions energy: -573.929 where: short stacking energy: -245.592 Base-Backbone interact. energy: -1.131 local terms energy: -279.364024 where: bonds (distance) C4'-P energy: -56.988 bonds (distance) P-C4' energy: -57.273 flat angles C4'-P-C4' energy: -56.837 flat angles P-C4'-P energy: -39.960 tors. eta vs tors. theta energy: -68.306 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -959.123242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.123242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.323242 (E_RNA) where: Base-Base interactions energy: -569.698 where: short stacking energy: -243.795 Base-Backbone interact. energy: 0.664 local terms energy: -253.289203 where: bonds (distance) C4'-P energy: -53.216 bonds (distance) P-C4' energy: -46.868 flat angles C4'-P-C4' energy: -59.919 flat angles P-C4'-P energy: -31.319 tors. eta vs tors. theta energy: -61.967 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -892.240572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.240572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.840572 (E_RNA) where: Base-Base interactions energy: -499.421 where: short stacking energy: -223.804 Base-Backbone interact. energy: -0.260 local terms energy: -261.159823 where: bonds (distance) C4'-P energy: -52.111 bonds (distance) P-C4' energy: -49.497 flat angles C4'-P-C4' energy: -56.626 flat angles P-C4'-P energy: -41.585 tors. eta vs tors. theta energy: -61.342 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -901.578443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.578443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.378443 (E_RNA) where: Base-Base interactions energy: -519.582 where: short stacking energy: -223.833 Base-Backbone interact. energy: -0.937 local terms energy: -247.859464 where: bonds (distance) C4'-P energy: -46.128 bonds (distance) P-C4' energy: -44.881 flat angles C4'-P-C4' energy: -56.718 flat angles P-C4'-P energy: -34.818 tors. eta vs tors. theta energy: -65.315 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -795.395047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.395047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.795047 (E_RNA) where: Base-Base interactions energy: -446.953 where: short stacking energy: -196.654 Base-Backbone interact. energy: 0.633 local terms energy: -219.474275 where: bonds (distance) C4'-P energy: -47.190 bonds (distance) P-C4' energy: -50.857 flat angles C4'-P-C4' energy: -44.419 flat angles P-C4'-P energy: -25.197 tors. eta vs tors. theta energy: -51.812 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -744.994532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.994532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.994532 (E_RNA) where: Base-Base interactions energy: -400.901 where: short stacking energy: -182.431 Base-Backbone interact. energy: -1.506 local terms energy: -216.587361 where: bonds (distance) C4'-P energy: -45.624 bonds (distance) P-C4' energy: -41.963 flat angles C4'-P-C4' energy: -52.612 flat angles P-C4'-P energy: -41.528 tors. eta vs tors. theta energy: -34.860 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -623.373840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.373840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.373840 (E_RNA) where: Base-Base interactions energy: -353.409 where: short stacking energy: -148.690 Base-Backbone interact. energy: -0.516 local terms energy: -197.449221 where: bonds (distance) C4'-P energy: -43.820 bonds (distance) P-C4' energy: -54.699 flat angles C4'-P-C4' energy: -41.756 flat angles P-C4'-P energy: -27.734 tors. eta vs tors. theta energy: -29.440 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: 9, replica: 6 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -603.064351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.064351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.664351 (E_RNA) where: Base-Base interactions energy: -310.957 where: short stacking energy: -137.836 Base-Backbone interact. energy: 1.577 local terms energy: -207.284693 where: bonds (distance) C4'-P energy: -46.414 bonds (distance) P-C4' energy: -48.411 flat angles C4'-P-C4' energy: -45.083 flat angles P-C4'-P energy: -36.867 tors. eta vs tors. theta energy: -30.510 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: 46 Temperature: 1.350000 Total energy: -587.814164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.814164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.214164 (E_RNA) where: Base-Base interactions energy: -347.243 where: short stacking energy: -160.243 Base-Backbone interact. energy: -1.661 local terms energy: -172.310412 where: bonds (distance) C4'-P energy: -42.962 bonds (distance) P-C4' energy: -46.729 flat angles C4'-P-C4' energy: -42.003 flat angles P-C4'-P energy: -14.033 tors. eta vs tors. theta energy: -26.584 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: 5 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -1066.182450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.182450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.982450 (E_RNA) where: Base-Base interactions energy: -628.033 where: short stacking energy: -270.480 Base-Backbone interact. energy: -1.239 local terms energy: -303.709921 where: bonds (distance) C4'-P energy: -61.744 bonds (distance) P-C4' energy: -58.787 flat angles C4'-P-C4' energy: -59.019 flat angles P-C4'-P energy: -43.747 tors. eta vs tors. theta energy: -80.413 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -971.605799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.605799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.605799 (E_RNA) where: Base-Base interactions energy: -582.142 where: short stacking energy: -252.910 Base-Backbone interact. energy: -0.499 local terms energy: -253.965158 where: bonds (distance) C4'-P energy: -45.494 bonds (distance) P-C4' energy: -42.541 flat angles C4'-P-C4' energy: -52.771 flat angles P-C4'-P energy: -42.937 tors. eta vs tors. theta energy: -70.223 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -968.406855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.406855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.406855 (E_RNA) where: Base-Base interactions energy: -580.434 where: short stacking energy: -237.027 Base-Backbone interact. energy: -2.646 local terms energy: -259.327412 where: bonds (distance) C4'-P energy: -43.806 bonds (distance) P-C4' energy: -55.034 flat angles C4'-P-C4' energy: -58.589 flat angles P-C4'-P energy: -37.376 tors. eta vs tors. theta energy: -64.522 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -897.325951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.325951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.325951 (E_RNA) where: Base-Base interactions energy: -517.890 where: short stacking energy: -224.464 Base-Backbone interact. energy: -1.084 local terms energy: -243.351907 where: bonds (distance) C4'-P energy: -50.378 bonds (distance) P-C4' energy: -47.327 flat angles C4'-P-C4' energy: -44.244 flat angles P-C4'-P energy: -36.037 tors. eta vs tors. theta energy: -65.366 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -895.080696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.080696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.880696 (E_RNA) where: Base-Base interactions energy: -507.782 where: short stacking energy: -231.258 Base-Backbone interact. energy: 1.284 local terms energy: -255.382657 where: bonds (distance) C4'-P energy: -45.242 bonds (distance) P-C4' energy: -52.768 flat angles C4'-P-C4' energy: -54.899 flat angles P-C4'-P energy: -35.053 tors. eta vs tors. theta energy: -67.421 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -770.355523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.355523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.755523 (E_RNA) where: Base-Base interactions energy: -444.606 where: short stacking energy: -190.772 Base-Backbone interact. energy: 0.852 local terms energy: -197.001905 where: bonds (distance) C4'-P energy: -34.829 bonds (distance) P-C4' energy: -39.174 flat angles C4'-P-C4' energy: -45.543 flat angles P-C4'-P energy: -29.930 tors. eta vs tors. theta energy: -47.526 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -764.745364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.745364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.945364 (E_RNA) where: Base-Base interactions energy: -436.567 where: short stacking energy: -176.770 Base-Backbone interact. energy: -1.485 local terms energy: -198.893421 where: bonds (distance) C4'-P energy: -43.134 bonds (distance) P-C4' energy: -54.618 flat angles C4'-P-C4' energy: -36.029 flat angles P-C4'-P energy: -35.193 tors. eta vs tors. theta energy: -29.919 Dist. restrs. and SS energy: -127.800 (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: 47 Temperature: 1.250000 Total energy: -649.874192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.874192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.474192 (E_RNA) where: Base-Base interactions energy: -376.752 where: short stacking energy: -167.946 Base-Backbone interact. energy: -1.381 local terms energy: -194.340261 where: bonds (distance) C4'-P energy: -36.496 bonds (distance) P-C4' energy: -41.167 flat angles C4'-P-C4' energy: -50.182 flat angles P-C4'-P energy: -26.276 tors. eta vs tors. theta energy: -40.219 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: 6 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -604.333411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.333411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.533411 (E_RNA) where: Base-Base interactions energy: -320.321 where: short stacking energy: -146.572 Base-Backbone interact. energy: -0.349 local terms energy: -191.863818 where: bonds (distance) C4'-P energy: -42.554 bonds (distance) P-C4' energy: -43.914 flat angles C4'-P-C4' energy: -39.675 flat angles P-C4'-P energy: -27.279 tors. eta vs tors. theta energy: -38.442 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: 47 Temperature: 1.350000 Total energy: -605.412793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.412793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.412793 (E_RNA) where: Base-Base interactions energy: -338.914 where: short stacking energy: -152.928 Base-Backbone interact. energy: 0.465 local terms energy: -194.963811 where: bonds (distance) C4'-P energy: -39.229 bonds (distance) P-C4' energy: -37.051 flat angles C4'-P-C4' energy: -57.582 flat angles P-C4'-P energy: -26.967 tors. eta vs tors. theta energy: -34.135 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: 5 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -1052.596429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.596429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.396429 (E_RNA) where: Base-Base interactions energy: -636.660 where: short stacking energy: -273.122 Base-Backbone interact. energy: -0.615 local terms energy: -282.121419 where: bonds (distance) C4'-P energy: -50.085 bonds (distance) P-C4' energy: -58.277 flat angles C4'-P-C4' energy: -58.319 flat angles P-C4'-P energy: -37.075 tors. eta vs tors. theta energy: -78.366 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -960.442466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.442466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.042466 (E_RNA) where: Base-Base interactions energy: -580.019 where: short stacking energy: -266.102 Base-Backbone interact. energy: -1.621 local terms energy: -247.402695 where: bonds (distance) C4'-P energy: -43.996 bonds (distance) P-C4' energy: -56.209 flat angles C4'-P-C4' energy: -50.734 flat angles P-C4'-P energy: -31.457 tors. eta vs tors. theta energy: -65.007 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -993.672416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.672416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.672416 (E_RNA) where: Base-Base interactions energy: -586.266 where: short stacking energy: -242.969 Base-Backbone interact. energy: -0.549 local terms energy: -271.858172 where: bonds (distance) C4'-P energy: -50.462 bonds (distance) P-C4' energy: -50.741 flat angles C4'-P-C4' energy: -61.301 flat angles P-C4'-P energy: -42.656 tors. eta vs tors. theta energy: -66.698 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -894.691014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.691014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.491014 (E_RNA) where: Base-Base interactions energy: -510.887 where: short stacking energy: -223.827 Base-Backbone interact. energy: -1.379 local terms energy: -249.224874 where: bonds (distance) C4'-P energy: -50.727 bonds (distance) P-C4' energy: -52.649 flat angles C4'-P-C4' energy: -53.152 flat angles P-C4'-P energy: -33.803 tors. eta vs tors. theta energy: -58.893 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -880.442476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.442476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.642476 (E_RNA) where: Base-Base interactions energy: -495.081 where: short stacking energy: -212.800 Base-Backbone interact. energy: -0.664 local terms energy: -247.897903 where: bonds (distance) C4'-P energy: -45.751 bonds (distance) P-C4' energy: -55.237 flat angles C4'-P-C4' energy: -55.990 flat angles P-C4'-P energy: -38.829 tors. eta vs tors. theta energy: -52.091 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -777.043986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.043986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.643986 (E_RNA) where: Base-Base interactions energy: -427.634 where: short stacking energy: -188.446 Base-Backbone interact. energy: -1.747 local terms energy: -216.263321 where: bonds (distance) C4'-P energy: -43.722 bonds (distance) P-C4' energy: -45.691 flat angles C4'-P-C4' energy: -45.722 flat angles P-C4'-P energy: -37.661 tors. eta vs tors. theta energy: -43.467 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -778.173185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.173185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.373185 (E_RNA) where: Base-Base interactions energy: -458.320 where: short stacking energy: -201.240 Base-Backbone interact. energy: -0.639 local terms energy: -191.413957 where: bonds (distance) C4'-P energy: -35.265 bonds (distance) P-C4' energy: -38.692 flat angles C4'-P-C4' energy: -50.605 flat angles P-C4'-P energy: -21.184 tors. eta vs tors. theta energy: -45.667 Dist. restrs. and SS energy: -127.800 (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: 48 Temperature: 1.250000 Total energy: -671.231140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.231140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.231140 (E_RNA) where: Base-Base interactions energy: -386.287 where: short stacking energy: -167.146 Base-Backbone interact. energy: -2.207 local terms energy: -201.737271 where: bonds (distance) C4'-P energy: -40.967 bonds (distance) P-C4' energy: -45.607 flat angles C4'-P-C4' energy: -42.984 flat angles P-C4'-P energy: -31.656 tors. eta vs tors. theta energy: -40.522 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: 6 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -600.790149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.790149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.190149 (E_RNA) where: Base-Base interactions energy: -319.743 where: short stacking energy: -153.454 Base-Backbone interact. energy: -0.831 local terms energy: -186.615917 where: bonds (distance) C4'-P energy: -50.506 bonds (distance) P-C4' energy: -42.201 flat angles C4'-P-C4' energy: -29.867 flat angles P-C4'-P energy: -31.686 tors. eta vs tors. theta energy: -32.355 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: 48 Temperature: 1.350000 Total energy: -575.288960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.288960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.088960 (E_RNA) where: Base-Base interactions energy: -330.043 where: short stacking energy: -139.057 Base-Backbone interact. energy: -1.730 local terms energy: -173.316333 where: bonds (distance) C4'-P energy: -38.393 bonds (distance) P-C4' energy: -31.463 flat angles C4'-P-C4' energy: -51.737 flat angles P-C4'-P energy: -20.016 tors. eta vs tors. theta energy: -31.707 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: 5 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -1067.388235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.388235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.188235 (E_RNA) where: Base-Base interactions energy: -661.411 where: short stacking energy: -291.716 Base-Backbone interact. energy: -0.311 local terms energy: -272.466175 where: bonds (distance) C4'-P energy: -49.576 bonds (distance) P-C4' energy: -48.745 flat angles C4'-P-C4' energy: -56.760 flat angles P-C4'-P energy: -42.397 tors. eta vs tors. theta energy: -74.988 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -1002.874978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.874978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.874978 (E_RNA) where: Base-Base interactions energy: -582.837 where: short stacking energy: -241.808 Base-Backbone interact. energy: 2.082 local terms energy: -287.120624 where: bonds (distance) C4'-P energy: -59.559 bonds (distance) P-C4' energy: -55.786 flat angles C4'-P-C4' energy: -57.599 flat angles P-C4'-P energy: -43.426 tors. eta vs tors. theta energy: -70.751 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -938.447561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.447561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.047561 (E_RNA) where: Base-Base interactions energy: -554.282 where: short stacking energy: -259.597 Base-Backbone interact. energy: -1.078 local terms energy: -251.687183 where: bonds (distance) C4'-P energy: -47.886 bonds (distance) P-C4' energy: -52.806 flat angles C4'-P-C4' energy: -60.504 flat angles P-C4'-P energy: -29.027 tors. eta vs tors. theta energy: -61.465 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -882.991360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.991360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.191360 (E_RNA) where: Base-Base interactions energy: -496.368 where: short stacking energy: -216.780 Base-Backbone interact. energy: 0.203 local terms energy: -250.026429 where: bonds (distance) C4'-P energy: -46.729 bonds (distance) P-C4' energy: -51.574 flat angles C4'-P-C4' energy: -55.629 flat angles P-C4'-P energy: -39.529 tors. eta vs tors. theta energy: -56.565 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -883.759477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.759477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.359477 (E_RNA) where: Base-Base interactions energy: -514.208 where: short stacking energy: -228.273 Base-Backbone interact. energy: -0.855 local terms energy: -237.296031 where: bonds (distance) C4'-P energy: -50.106 bonds (distance) P-C4' energy: -56.855 flat angles C4'-P-C4' energy: -42.392 flat angles P-C4'-P energy: -34.359 tors. eta vs tors. theta energy: -53.584 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -793.641738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.641738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.841738 (E_RNA) where: Base-Base interactions energy: -447.270 where: short stacking energy: -187.181 Base-Backbone interact. energy: -0.377 local terms energy: -218.194518 where: bonds (distance) C4'-P energy: -41.684 bonds (distance) P-C4' energy: -41.212 flat angles C4'-P-C4' energy: -52.355 flat angles P-C4'-P energy: -36.610 tors. eta vs tors. theta energy: -46.334 Dist. restrs. and SS energy: -127.800 (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: 49 Temperature: 1.200000 Total energy: -770.158908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.158908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.558908 (E_RNA) where: Base-Base interactions energy: -432.959 where: short stacking energy: -181.171 Base-Backbone interact. energy: 1.011 local terms energy: -208.611165 where: bonds (distance) C4'-P energy: -49.621 bonds (distance) P-C4' energy: -45.677 flat angles C4'-P-C4' energy: -42.958 flat angles P-C4'-P energy: -23.115 tors. eta vs tors. theta energy: -47.240 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -665.418418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.418418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.418418 (E_RNA) where: Base-Base interactions energy: -382.357 where: short stacking energy: -164.442 Base-Backbone interact. energy: -0.685 local terms energy: -201.376945 where: bonds (distance) C4'-P energy: -43.822 bonds (distance) P-C4' energy: -46.008 flat angles C4'-P-C4' energy: -48.973 flat angles P-C4'-P energy: -29.679 tors. eta vs tors. theta energy: -32.896 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: 6 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -618.298423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.298423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.498423 (E_RNA) where: Base-Base interactions energy: -323.712 where: short stacking energy: -147.097 Base-Backbone interact. energy: 6.189 local terms energy: -199.975018 where: bonds (distance) C4'-P energy: -50.932 bonds (distance) P-C4' energy: -45.407 flat angles C4'-P-C4' energy: -43.755 flat angles P-C4'-P energy: -28.283 tors. eta vs tors. theta energy: -31.598 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -562.566611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.566611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.166611 (E_RNA) where: Base-Base interactions energy: -289.427 where: short stacking energy: -112.399 Base-Backbone interact. energy: -1.858 local terms energy: -175.881967 where: bonds (distance) C4'-P energy: -41.987 bonds (distance) P-C4' energy: -47.004 flat angles C4'-P-C4' energy: -33.685 flat angles P-C4'-P energy: -34.784 tors. eta vs tors. theta energy: -18.422 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: 5 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -1073.821123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.821123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.621123 (E_RNA) where: Base-Base interactions energy: -656.527 where: short stacking energy: -282.264 Base-Backbone interact. energy: -1.086 local terms energy: -283.007494 where: bonds (distance) C4'-P energy: -54.607 bonds (distance) P-C4' energy: -49.372 flat angles C4'-P-C4' energy: -60.650 flat angles P-C4'-P energy: -39.542 tors. eta vs tors. theta energy: -78.836 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -1000.242032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.242032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.242032 (E_RNA) where: Base-Base interactions energy: -602.302 where: short stacking energy: -252.399 Base-Backbone interact. energy: 1.134 local terms energy: -264.074219 where: bonds (distance) C4'-P energy: -45.709 bonds (distance) P-C4' energy: -48.695 flat angles C4'-P-C4' energy: -62.460 flat angles P-C4'-P energy: -43.470 tors. eta vs tors. theta energy: -63.741 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -958.638014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.638014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.838014 (E_RNA) where: Base-Base interactions energy: -582.971 where: short stacking energy: -246.629 Base-Backbone interact. energy: -1.251 local terms energy: -237.616098 where: bonds (distance) C4'-P energy: -51.883 bonds (distance) P-C4' energy: -38.914 flat angles C4'-P-C4' energy: -54.627 flat angles P-C4'-P energy: -31.529 tors. eta vs tors. theta energy: -60.662 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -895.116304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.116304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.116304 (E_RNA) where: Base-Base interactions energy: -515.776 where: short stacking energy: -237.325 Base-Backbone interact. energy: -0.424 local terms energy: -243.916355 where: bonds (distance) C4'-P energy: -52.636 bonds (distance) P-C4' energy: -49.956 flat angles C4'-P-C4' energy: -43.071 flat angles P-C4'-P energy: -36.845 tors. eta vs tors. theta energy: -61.408 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -895.979258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.979258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.979258 (E_RNA) where: Base-Base interactions energy: -521.729 where: short stacking energy: -227.343 Base-Backbone interact. energy: 5.620 local terms energy: -244.870802 where: bonds (distance) C4'-P energy: -60.328 bonds (distance) P-C4' energy: -40.326 flat angles C4'-P-C4' energy: -54.924 flat angles P-C4'-P energy: -31.767 tors. eta vs tors. theta energy: -57.526 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -786.404807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.404807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.204807 (E_RNA) where: Base-Base interactions energy: -432.126 where: short stacking energy: -173.607 Base-Backbone interact. energy: -1.322 local terms energy: -219.757077 where: bonds (distance) C4'-P energy: -56.118 bonds (distance) P-C4' energy: -35.854 flat angles C4'-P-C4' energy: -48.319 flat angles P-C4'-P energy: -37.518 tors. eta vs tors. theta energy: -41.948 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -772.488502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.488502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.288502 (E_RNA) where: Base-Base interactions energy: -425.225 where: short stacking energy: -179.080 Base-Backbone interact. energy: -1.369 local terms energy: -221.694548 where: bonds (distance) C4'-P energy: -49.352 bonds (distance) P-C4' energy: -36.298 flat angles C4'-P-C4' energy: -57.025 flat angles P-C4'-P energy: -34.200 tors. eta vs tors. theta energy: -44.820 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -666.504618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.504618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.504618 (E_RNA) where: Base-Base interactions energy: -386.679 where: short stacking energy: -175.009 Base-Backbone interact. energy: 0.106 local terms energy: -198.931868 where: bonds (distance) C4'-P energy: -53.834 bonds (distance) P-C4' energy: -38.280 flat angles C4'-P-C4' energy: -48.094 flat angles P-C4'-P energy: -30.826 tors. eta vs tors. theta energy: -27.898 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: 2 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -605.238686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.238686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.238686 (E_RNA) where: Base-Base interactions energy: -340.570 where: short stacking energy: -121.760 Base-Backbone interact. energy: -1.013 local terms energy: -155.656379 where: bonds (distance) C4'-P energy: -26.349 bonds (distance) P-C4' energy: -41.926 flat angles C4'-P-C4' energy: -44.154 flat angles P-C4'-P energy: -24.523 tors. eta vs tors. theta energy: -18.704 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: 6 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -607.642550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.642550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.042550 (E_RNA) where: Base-Base interactions energy: -328.047 where: short stacking energy: -159.032 Base-Backbone interact. energy: 2.407 local terms energy: -188.402066 where: bonds (distance) C4'-P energy: -45.812 bonds (distance) P-C4' energy: -42.253 flat angles C4'-P-C4' energy: -38.503 flat angles P-C4'-P energy: -33.009 tors. eta vs tors. theta energy: -28.824 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: 5 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -1088.215052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.215052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.415052 (E_RNA) where: Base-Base interactions energy: -683.950 where: short stacking energy: -279.272 Base-Backbone interact. energy: -0.443 local terms energy: -267.022266 where: bonds (distance) C4'-P energy: -41.736 bonds (distance) P-C4' energy: -53.828 flat angles C4'-P-C4' energy: -60.861 flat angles P-C4'-P energy: -36.515 tors. eta vs tors. theta energy: -74.081 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -988.046044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.046044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.046044 (E_RNA) where: Base-Base interactions energy: -593.215 where: short stacking energy: -258.158 Base-Backbone interact. energy: -0.755 local terms energy: -259.075508 where: bonds (distance) C4'-P energy: -49.291 bonds (distance) P-C4' energy: -55.641 flat angles C4'-P-C4' energy: -53.378 flat angles P-C4'-P energy: -37.143 tors. eta vs tors. theta energy: -63.624 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -983.749915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.749915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.749915 (E_RNA) where: Base-Base interactions energy: -588.245 where: short stacking energy: -228.409 Base-Backbone interact. energy: -1.517 local terms energy: -258.988208 where: bonds (distance) C4'-P energy: -53.868 bonds (distance) P-C4' energy: -54.324 flat angles C4'-P-C4' energy: -50.196 flat angles P-C4'-P energy: -42.674 tors. eta vs tors. theta energy: -57.925 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -897.968385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.968385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.768385 (E_RNA) where: Base-Base interactions energy: -514.051 where: short stacking energy: -224.524 Base-Backbone interact. energy: 0.565 local terms energy: -251.282793 where: bonds (distance) C4'-P energy: -52.726 bonds (distance) P-C4' energy: -40.381 flat angles C4'-P-C4' energy: -55.018 flat angles P-C4'-P energy: -41.014 tors. eta vs tors. theta energy: -62.144 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -895.157690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.157690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.157690 (E_RNA) where: Base-Base interactions energy: -508.008 where: short stacking energy: -218.293 Base-Backbone interact. energy: -0.629 local terms energy: -251.521046 where: bonds (distance) C4'-P energy: -48.245 bonds (distance) P-C4' energy: -52.053 flat angles C4'-P-C4' energy: -54.283 flat angles P-C4'-P energy: -37.738 tors. eta vs tors. theta energy: -59.201 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -790.500783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.500783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.500783 (E_RNA) where: Base-Base interactions energy: -443.381 where: short stacking energy: -198.658 Base-Backbone interact. energy: 2.505 local terms energy: -223.624180 where: bonds (distance) C4'-P energy: -36.007 bonds (distance) P-C4' energy: -48.747 flat angles C4'-P-C4' energy: -55.079 flat angles P-C4'-P energy: -32.643 tors. eta vs tors. theta energy: -51.149 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -776.155976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.155976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.155976 (E_RNA) where: Base-Base interactions energy: -416.363 where: short stacking energy: -193.346 Base-Backbone interact. energy: 3.389 local terms energy: -237.181710 where: bonds (distance) C4'-P energy: -47.970 bonds (distance) P-C4' energy: -49.328 flat angles C4'-P-C4' energy: -51.166 flat angles P-C4'-P energy: -37.109 tors. eta vs tors. theta energy: -51.608 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -633.397143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.397143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.997143 (E_RNA) where: Base-Base interactions energy: -344.174 where: short stacking energy: -150.988 Base-Backbone interact. energy: -1.600 local terms energy: -183.222738 where: bonds (distance) C4'-P energy: -41.710 bonds (distance) P-C4' energy: -40.065 flat angles C4'-P-C4' energy: -45.726 flat angles P-C4'-P energy: -26.032 tors. eta vs tors. theta energy: -29.689 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: 3 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -625.182768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.182768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.782768 (E_RNA) where: Base-Base interactions energy: -343.777 where: short stacking energy: -150.414 Base-Backbone interact. energy: 1.126 local terms energy: -205.132163 where: bonds (distance) C4'-P energy: -51.171 bonds (distance) P-C4' energy: -34.309 flat angles C4'-P-C4' energy: -46.114 flat angles P-C4'-P energy: -33.188 tors. eta vs tors. theta energy: -40.350 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: 6 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -603.024088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.024088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.824088 (E_RNA) where: Base-Base interactions energy: -314.830 where: short stacking energy: -143.038 Base-Backbone interact. energy: -0.079 local terms energy: -199.914837 where: bonds (distance) C4'-P energy: -47.536 bonds (distance) P-C4' energy: -45.821 flat angles C4'-P-C4' energy: -45.831 flat angles P-C4'-P energy: -34.407 tors. eta vs tors. theta energy: -26.319 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: 5 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -1069.143881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.143881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.143881 (E_RNA) where: Base-Base interactions energy: -660.191 where: short stacking energy: -268.042 Base-Backbone interact. energy: -0.516 local terms energy: -273.437127 where: bonds (distance) C4'-P energy: -49.537 bonds (distance) P-C4' energy: -47.504 flat angles C4'-P-C4' energy: -61.335 flat angles P-C4'-P energy: -43.581 tors. eta vs tors. theta energy: -71.481 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -997.004008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.004008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.204008 (E_RNA) where: Base-Base interactions energy: -599.459 where: short stacking energy: -250.346 Base-Backbone interact. energy: 0.096 local terms energy: -260.841212 where: bonds (distance) C4'-P energy: -51.830 bonds (distance) P-C4' energy: -56.934 flat angles C4'-P-C4' energy: -55.069 flat angles P-C4'-P energy: -32.723 tors. eta vs tors. theta energy: -64.285 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -966.183227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.183227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.183227 (E_RNA) where: Base-Base interactions energy: -574.913 where: short stacking energy: -244.974 Base-Backbone interact. energy: -2.016 local terms energy: -254.254299 where: bonds (distance) C4'-P energy: -41.759 bonds (distance) P-C4' energy: -55.784 flat angles C4'-P-C4' energy: -57.797 flat angles P-C4'-P energy: -29.970 tors. eta vs tors. theta energy: -68.944 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -907.672668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.672668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.872668 (E_RNA) where: Base-Base interactions energy: -542.146 where: short stacking energy: -218.827 Base-Backbone interact. energy: -0.685 local terms energy: -228.042152 where: bonds (distance) C4'-P energy: -42.228 bonds (distance) P-C4' energy: -46.327 flat angles C4'-P-C4' energy: -59.961 flat angles P-C4'-P energy: -25.632 tors. eta vs tors. theta energy: -53.895 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -879.167989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.167989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.367989 (E_RNA) where: Base-Base interactions energy: -510.811 where: short stacking energy: -234.240 Base-Backbone interact. energy: -1.100 local terms energy: -230.457381 where: bonds (distance) C4'-P energy: -45.090 bonds (distance) P-C4' energy: -42.186 flat angles C4'-P-C4' energy: -48.408 flat angles P-C4'-P energy: -33.161 tors. eta vs tors. theta energy: -61.612 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -826.278333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.278333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.078333 (E_RNA) where: Base-Base interactions energy: -468.376 where: short stacking energy: -197.412 Base-Backbone interact. energy: -0.740 local terms energy: -232.961622 where: bonds (distance) C4'-P energy: -49.841 bonds (distance) P-C4' energy: -44.809 flat angles C4'-P-C4' energy: -50.309 flat angles P-C4'-P energy: -35.292 tors. eta vs tors. theta energy: -52.712 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -755.788150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.788150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.388150 (E_RNA) where: Base-Base interactions energy: -397.447 where: short stacking energy: -177.263 Base-Backbone interact. energy: -0.046 local terms energy: -235.894856 where: bonds (distance) C4'-P energy: -45.429 bonds (distance) P-C4' energy: -48.723 flat angles C4'-P-C4' energy: -51.770 flat angles P-C4'-P energy: -37.377 tors. eta vs tors. theta energy: -52.596 Dist. restrs. and SS energy: -122.400 (S_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: 52 Temperature: 1.250000 Total energy: -665.099516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.099516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.899516 (E_RNA) where: Base-Base interactions energy: -370.082 where: short stacking energy: -170.217 Base-Backbone interact. energy: -0.013 local terms energy: -188.804320 where: bonds (distance) C4'-P energy: -45.896 bonds (distance) P-C4' energy: -49.180 flat angles C4'-P-C4' energy: -36.989 flat angles P-C4'-P energy: -24.583 tors. eta vs tors. theta energy: -32.156 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: 3 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -611.747981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.747981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.547981 (E_RNA) where: Base-Base interactions energy: -351.310 where: short stacking energy: -156.684 Base-Backbone interact. energy: -0.243 local terms energy: -171.995143 where: bonds (distance) C4'-P energy: -32.033 bonds (distance) P-C4' energy: -43.499 flat angles C4'-P-C4' energy: -35.074 flat angles P-C4'-P energy: -32.808 tors. eta vs tors. theta energy: -28.581 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: 6 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -585.901177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.901177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.301177 (E_RNA) where: Base-Base interactions energy: -313.851 where: short stacking energy: -147.356 Base-Backbone interact. energy: 4.594 local terms energy: -183.044774 where: bonds (distance) C4'-P energy: -43.496 bonds (distance) P-C4' energy: -43.167 flat angles C4'-P-C4' energy: -37.046 flat angles P-C4'-P energy: -30.617 tors. eta vs tors. theta energy: -28.718 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: 5 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -1072.828622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.828622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.028622 (E_RNA) where: Base-Base interactions energy: -651.042 where: short stacking energy: -276.096 Base-Backbone interact. energy: 1.368 local terms energy: -286.354602 where: bonds (distance) C4'-P energy: -50.635 bonds (distance) P-C4' energy: -54.730 flat angles C4'-P-C4' energy: -57.522 flat angles P-C4'-P energy: -42.938 tors. eta vs tors. theta energy: -80.530 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -976.851892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.851892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.651892 (E_RNA) where: Base-Base interactions energy: -586.931 where: short stacking energy: -247.884 Base-Backbone interact. energy: 4.899 local terms energy: -261.619862 where: bonds (distance) C4'-P energy: -47.822 bonds (distance) P-C4' energy: -54.539 flat angles C4'-P-C4' energy: -56.856 flat angles P-C4'-P energy: -35.932 tors. eta vs tors. theta energy: -66.471 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -954.792622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.792622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.992622 (E_RNA) where: Base-Base interactions energy: -572.313 where: short stacking energy: -247.808 Base-Backbone interact. energy: 0.350 local terms energy: -246.029803 where: bonds (distance) C4'-P energy: -53.860 bonds (distance) P-C4' energy: -54.651 flat angles C4'-P-C4' energy: -49.687 flat angles P-C4'-P energy: -32.558 tors. eta vs tors. theta energy: -55.274 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -896.159537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.159537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.959537 (E_RNA) where: Base-Base interactions energy: -540.896 where: short stacking energy: -218.651 Base-Backbone interact. energy: 1.163 local terms energy: -223.226260 where: bonds (distance) C4'-P energy: -48.689 bonds (distance) P-C4' energy: -41.665 flat angles C4'-P-C4' energy: -56.090 flat angles P-C4'-P energy: -32.619 tors. eta vs tors. theta energy: -44.163 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -872.579049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.579049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.579049 (E_RNA) where: Base-Base interactions energy: -513.901 where: short stacking energy: -233.874 Base-Backbone interact. energy: -0.057 local terms energy: -223.620958 where: bonds (distance) C4'-P energy: -49.370 bonds (distance) P-C4' energy: -48.185 flat angles C4'-P-C4' energy: -34.765 flat angles P-C4'-P energy: -33.441 tors. eta vs tors. theta energy: -57.860 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -786.720370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.720370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.720370 (E_RNA) where: Base-Base interactions energy: -420.806 where: short stacking energy: -186.771 Base-Backbone interact. energy: -0.313 local terms energy: -239.601067 where: bonds (distance) C4'-P energy: -53.957 bonds (distance) P-C4' energy: -51.656 flat angles C4'-P-C4' energy: -46.411 flat angles P-C4'-P energy: -36.749 tors. eta vs tors. theta energy: -50.828 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -791.394037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.394037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.594037 (E_RNA) where: Base-Base interactions energy: -459.871 where: short stacking energy: -195.298 Base-Backbone interact. energy: -0.708 local terms energy: -203.015814 where: bonds (distance) C4'-P energy: -33.564 bonds (distance) P-C4' energy: -45.654 flat angles C4'-P-C4' energy: -44.311 flat angles P-C4'-P energy: -32.252 tors. eta vs tors. theta energy: -47.235 Dist. restrs. and SS energy: -127.800 (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: 53 Temperature: 1.250000 Total energy: -619.740839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.740839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.540839 (E_RNA) where: Base-Base interactions energy: -346.077 where: short stacking energy: -162.950 Base-Backbone interact. energy: -1.568 local terms energy: -192.896022 where: bonds (distance) C4'-P energy: -32.409 bonds (distance) P-C4' energy: -46.681 flat angles C4'-P-C4' energy: -50.639 flat angles P-C4'-P energy: -28.013 tors. eta vs tors. theta energy: -35.155 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: 2 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -630.505863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.505863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.305863 (E_RNA) where: Base-Base interactions energy: -339.386 where: short stacking energy: -137.521 Base-Backbone interact. energy: 0.960 local terms energy: -185.879875 where: bonds (distance) C4'-P energy: -42.077 bonds (distance) P-C4' energy: -47.349 flat angles C4'-P-C4' energy: -32.553 flat angles P-C4'-P energy: -35.085 tors. eta vs tors. theta energy: -28.815 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: 6 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -625.032501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.032501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.232501 (E_RNA) where: Base-Base interactions energy: -331.373 where: short stacking energy: -155.975 Base-Backbone interact. energy: 0.035 local terms energy: -201.894790 where: bonds (distance) C4'-P energy: -44.216 bonds (distance) P-C4' energy: -44.812 flat angles C4'-P-C4' energy: -47.473 flat angles P-C4'-P energy: -23.413 tors. eta vs tors. theta energy: -41.981 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: 5 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -1089.024205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.024205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.024205 (E_RNA) where: Base-Base interactions energy: -656.762 where: short stacking energy: -276.083 Base-Backbone interact. energy: -0.770 local terms energy: -296.492696 where: bonds (distance) C4'-P energy: -58.633 bonds (distance) P-C4' energy: -57.928 flat angles C4'-P-C4' energy: -62.196 flat angles P-C4'-P energy: -42.946 tors. eta vs tors. theta energy: -74.790 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -969.844419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.844419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.044419 (E_RNA) where: Base-Base interactions energy: -594.924 where: short stacking energy: -240.139 Base-Backbone interact. energy: -0.901 local terms energy: -237.219403 where: bonds (distance) C4'-P energy: -42.674 bonds (distance) P-C4' energy: -41.933 flat angles C4'-P-C4' energy: -53.225 flat angles P-C4'-P energy: -35.156 tors. eta vs tors. theta energy: -64.232 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -915.940290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.940290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.140290 (E_RNA) where: Base-Base interactions energy: -521.446 where: short stacking energy: -227.520 Base-Backbone interact. energy: -1.317 local terms energy: -256.377852 where: bonds (distance) C4'-P energy: -45.139 bonds (distance) P-C4' energy: -58.955 flat angles C4'-P-C4' energy: -53.189 flat angles P-C4'-P energy: -39.931 tors. eta vs tors. theta energy: -59.164 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -925.273980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.273980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.473980 (E_RNA) where: Base-Base interactions energy: -536.367 where: short stacking energy: -241.944 Base-Backbone interact. energy: -1.312 local terms energy: -250.794687 where: bonds (distance) C4'-P energy: -44.033 bonds (distance) P-C4' energy: -52.659 flat angles C4'-P-C4' energy: -58.378 flat angles P-C4'-P energy: -32.522 tors. eta vs tors. theta energy: -63.202 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -885.229904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.229904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.229904 (E_RNA) where: Base-Base interactions energy: -512.868 where: short stacking energy: -219.395 Base-Backbone interact. energy: 0.400 local terms energy: -237.761342 where: bonds (distance) C4'-P energy: -45.438 bonds (distance) P-C4' energy: -48.358 flat angles C4'-P-C4' energy: -49.483 flat angles P-C4'-P energy: -35.848 tors. eta vs tors. theta energy: -58.634 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -781.286854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.286854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.686854 (E_RNA) where: Base-Base interactions energy: -427.666 where: short stacking energy: -184.055 Base-Backbone interact. energy: -0.397 local terms energy: -223.623517 where: bonds (distance) C4'-P energy: -51.260 bonds (distance) P-C4' energy: -45.268 flat angles C4'-P-C4' energy: -45.762 flat angles P-C4'-P energy: -36.523 tors. eta vs tors. theta energy: -44.811 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -792.516126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.516126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.516126 (E_RNA) where: Base-Base interactions energy: -462.008 where: short stacking energy: -217.305 Base-Backbone interact. energy: -0.317 local terms energy: -204.191177 where: bonds (distance) C4'-P energy: -46.353 bonds (distance) P-C4' energy: -39.386 flat angles C4'-P-C4' energy: -44.132 flat angles P-C4'-P energy: -21.003 tors. eta vs tors. theta energy: -53.318 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -637.193623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.193623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.993623 (E_RNA) where: Base-Base interactions energy: -351.980 where: short stacking energy: -167.417 Base-Backbone interact. energy: 3.949 local terms energy: -209.962600 where: bonds (distance) C4'-P energy: -39.640 bonds (distance) P-C4' energy: -44.921 flat angles C4'-P-C4' energy: -49.939 flat angles P-C4'-P energy: -34.353 tors. eta vs tors. theta energy: -41.109 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: 2 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -645.930322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.930322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.530322 (E_RNA) where: Base-Base interactions energy: -347.051 where: short stacking energy: -138.968 Base-Backbone interact. energy: -0.067 local terms energy: -185.411904 where: bonds (distance) C4'-P energy: -42.889 bonds (distance) P-C4' energy: -44.037 flat angles C4'-P-C4' energy: -43.498 flat angles P-C4'-P energy: -23.047 tors. eta vs tors. theta energy: -31.942 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: 54 Temperature: 1.350000 Total energy: -572.009963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.009963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.209963 (E_RNA) where: Base-Base interactions energy: -316.340 where: short stacking energy: -139.652 Base-Backbone interact. energy: 0.879 local terms energy: -164.748822 where: bonds (distance) C4'-P energy: -30.812 bonds (distance) P-C4' energy: -40.128 flat angles C4'-P-C4' energy: -38.096 flat angles P-C4'-P energy: -20.099 tors. eta vs tors. theta energy: -35.614 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: 5 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -1076.076017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.076017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.276017 (E_RNA) where: Base-Base interactions energy: -651.855 where: short stacking energy: -260.618 Base-Backbone interact. energy: -0.286 local terms energy: -287.135141 where: bonds (distance) C4'-P energy: -56.279 bonds (distance) P-C4' energy: -58.444 flat angles C4'-P-C4' energy: -58.339 flat angles P-C4'-P energy: -37.948 tors. eta vs tors. theta energy: -76.125 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -988.844723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.844723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.844723 (E_RNA) where: Base-Base interactions energy: -599.696 where: short stacking energy: -238.586 Base-Backbone interact. energy: -1.382 local terms energy: -252.766511 where: bonds (distance) C4'-P energy: -61.932 bonds (distance) P-C4' energy: -46.842 flat angles C4'-P-C4' energy: -54.839 flat angles P-C4'-P energy: -35.487 tors. eta vs tors. theta energy: -53.666 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -937.963303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.963303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.963303 (E_RNA) where: Base-Base interactions energy: -546.725 where: short stacking energy: -246.299 Base-Backbone interact. energy: -0.906 local terms energy: -255.331988 where: bonds (distance) C4'-P energy: -49.289 bonds (distance) P-C4' energy: -48.978 flat angles C4'-P-C4' energy: -57.421 flat angles P-C4'-P energy: -38.977 tors. eta vs tors. theta energy: -60.667 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -912.542892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.542892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.542892 (E_RNA) where: Base-Base interactions energy: -519.688 where: short stacking energy: -218.492 Base-Backbone interact. energy: -0.452 local terms energy: -257.403255 where: bonds (distance) C4'-P energy: -55.103 bonds (distance) P-C4' energy: -46.560 flat angles C4'-P-C4' energy: -51.095 flat angles P-C4'-P energy: -42.975 tors. eta vs tors. theta energy: -61.670 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -904.115475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.115475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.115475 (E_RNA) where: Base-Base interactions energy: -521.636 where: short stacking energy: -203.022 Base-Backbone interact. energy: 0.766 local terms energy: -248.245253 where: bonds (distance) C4'-P energy: -51.564 bonds (distance) P-C4' energy: -50.992 flat angles C4'-P-C4' energy: -53.741 flat angles P-C4'-P energy: -35.914 tors. eta vs tors. theta energy: -56.035 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -805.475607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.475607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.675607 (E_RNA) where: Base-Base interactions energy: -454.832 where: short stacking energy: -201.842 Base-Backbone interact. energy: 1.967 local terms energy: -224.810223 where: bonds (distance) C4'-P energy: -46.073 bonds (distance) P-C4' energy: -56.746 flat angles C4'-P-C4' energy: -49.315 flat angles P-C4'-P energy: -26.434 tors. eta vs tors. theta energy: -46.242 Dist. restrs. and SS energy: -127.800 (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: 55 Temperature: 1.200000 Total energy: -778.288994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.288994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.888994 (E_RNA) where: Base-Base interactions energy: -435.681 where: short stacking energy: -176.585 Base-Backbone interact. energy: -0.276 local terms energy: -219.932124 where: bonds (distance) C4'-P energy: -36.140 bonds (distance) P-C4' energy: -46.563 flat angles C4'-P-C4' energy: -57.189 flat angles P-C4'-P energy: -31.007 tors. eta vs tors. theta energy: -49.033 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: 8, replica: 2 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -636.755752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.755752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.555752 (E_RNA) where: Base-Base interactions energy: -325.594 where: short stacking energy: -138.860 Base-Backbone interact. energy: 1.267 local terms energy: -206.228944 where: bonds (distance) C4'-P energy: -51.117 bonds (distance) P-C4' energy: -41.478 flat angles C4'-P-C4' energy: -55.679 flat angles P-C4'-P energy: -31.358 tors. eta vs tors. theta energy: -26.598 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: 3 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -610.289199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.289199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.689199 (E_RNA) where: Base-Base interactions energy: -327.958 where: short stacking energy: -130.132 Base-Backbone interact. energy: -1.457 local terms energy: -196.274310 where: bonds (distance) C4'-P energy: -51.426 bonds (distance) P-C4' energy: -42.572 flat angles C4'-P-C4' energy: -52.116 flat angles P-C4'-P energy: -25.584 tors. eta vs tors. theta energy: -24.577 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: 6 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -576.224318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.224318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.224318 (E_RNA) where: Base-Base interactions energy: -297.942 where: short stacking energy: -151.604 Base-Backbone interact. energy: -1.044 local terms energy: -187.238065 where: bonds (distance) C4'-P energy: -39.244 bonds (distance) P-C4' energy: -40.398 flat angles C4'-P-C4' energy: -46.851 flat angles P-C4'-P energy: -30.469 tors. eta vs tors. theta energy: -30.277 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: 5 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -1082.900181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.900181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.900181 (E_RNA) where: Base-Base interactions energy: -667.265 where: short stacking energy: -285.592 Base-Backbone interact. energy: -0.344 local terms energy: -280.291412 where: bonds (distance) C4'-P energy: -48.032 bonds (distance) P-C4' energy: -55.618 flat angles C4'-P-C4' energy: -58.745 flat angles P-C4'-P energy: -42.841 tors. eta vs tors. theta energy: -75.056 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -984.225513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.225513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.025513 (E_RNA) where: Base-Base interactions energy: -596.879 where: short stacking energy: -236.308 Base-Backbone interact. energy: 0.538 local terms energy: -254.684331 where: bonds (distance) C4'-P energy: -47.247 bonds (distance) P-C4' energy: -46.515 flat angles C4'-P-C4' energy: -55.803 flat angles P-C4'-P energy: -38.133 tors. eta vs tors. theta energy: -66.987 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -951.408344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.408344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.608344 (E_RNA) where: Base-Base interactions energy: -564.417 where: short stacking energy: -242.941 Base-Backbone interact. energy: -1.885 local terms energy: -248.306902 where: bonds (distance) C4'-P energy: -47.854 bonds (distance) P-C4' energy: -47.933 flat angles C4'-P-C4' energy: -49.786 flat angles P-C4'-P energy: -32.969 tors. eta vs tors. theta energy: -69.764 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -913.153729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.153729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.353729 (E_RNA) where: Base-Base interactions energy: -530.737 where: short stacking energy: -232.280 Base-Backbone interact. energy: -1.183 local terms energy: -244.433417 where: bonds (distance) C4'-P energy: -44.589 bonds (distance) P-C4' energy: -52.934 flat angles C4'-P-C4' energy: -52.356 flat angles P-C4'-P energy: -36.661 tors. eta vs tors. theta energy: -57.893 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -894.845329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.845329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.045329 (E_RNA) where: Base-Base interactions energy: -523.937 where: short stacking energy: -204.650 Base-Backbone interact. energy: 2.733 local terms energy: -236.841028 where: bonds (distance) C4'-P energy: -48.176 bonds (distance) P-C4' energy: -42.390 flat angles C4'-P-C4' energy: -51.233 flat angles P-C4'-P energy: -43.766 tors. eta vs tors. theta energy: -51.275 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -819.294788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.294788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.894788 (E_RNA) where: Base-Base interactions energy: -460.249 where: short stacking energy: -199.572 Base-Backbone interact. energy: -0.440 local terms energy: -236.205140 where: bonds (distance) C4'-P energy: -42.082 bonds (distance) P-C4' energy: -56.343 flat angles C4'-P-C4' energy: -60.354 flat angles P-C4'-P energy: -30.963 tors. eta vs tors. theta energy: -46.464 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -732.339710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.339710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.139710 (E_RNA) where: Base-Base interactions energy: -393.562 where: short stacking energy: -166.535 Base-Backbone interact. energy: -1.355 local terms energy: -213.221982 where: bonds (distance) C4'-P energy: -52.018 bonds (distance) P-C4' energy: -50.265 flat angles C4'-P-C4' energy: -54.308 flat angles P-C4'-P energy: -20.942 tors. eta vs tors. theta energy: -35.689 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -675.348147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.348147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.748147 (E_RNA) where: Base-Base interactions energy: -375.785 where: short stacking energy: -150.732 Base-Backbone interact. energy: -1.331 local terms energy: -177.632039 where: bonds (distance) C4'-P energy: -39.324 bonds (distance) P-C4' energy: -47.940 flat angles C4'-P-C4' energy: -40.519 flat angles P-C4'-P energy: -17.354 tors. eta vs tors. theta energy: -32.495 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -588.464583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.464583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.464583 (E_RNA) where: Base-Base interactions energy: -325.668 where: short stacking energy: -136.621 Base-Backbone interact. energy: -0.772 local terms energy: -163.023978 where: bonds (distance) C4'-P energy: -28.582 bonds (distance) P-C4' energy: -50.056 flat angles C4'-P-C4' energy: -38.227 flat angles P-C4'-P energy: -30.092 tors. eta vs tors. theta energy: -16.067 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: 10, replica: 3 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -600.251491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.251491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.651491 (E_RNA) where: Base-Base interactions energy: -329.885 where: short stacking energy: -131.879 Base-Backbone interact. energy: 0.979 local terms energy: -186.746102 where: bonds (distance) C4'-P energy: -45.794 bonds (distance) P-C4' energy: -55.989 flat angles C4'-P-C4' energy: -44.343 flat angles P-C4'-P energy: -21.968 tors. eta vs tors. theta energy: -18.651 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: 5 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -1083.774511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.774511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.974511 (E_RNA) where: Base-Base interactions energy: -662.800 where: short stacking energy: -282.389 Base-Backbone interact. energy: -0.603 local terms energy: -283.570998 where: bonds (distance) C4'-P energy: -45.584 bonds (distance) P-C4' energy: -54.060 flat angles C4'-P-C4' energy: -58.485 flat angles P-C4'-P energy: -48.977 tors. eta vs tors. theta energy: -76.465 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -972.659253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.659253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.659253 (E_RNA) where: Base-Base interactions energy: -591.514 where: short stacking energy: -232.814 Base-Backbone interact. energy: 0.191 local terms energy: -246.335942 where: bonds (distance) C4'-P energy: -51.113 bonds (distance) P-C4' energy: -56.318 flat angles C4'-P-C4' energy: -55.884 flat angles P-C4'-P energy: -27.112 tors. eta vs tors. theta energy: -55.909 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -936.731314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.731314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.931314 (E_RNA) where: Base-Base interactions energy: -534.717 where: short stacking energy: -245.920 Base-Backbone interact. energy: 0.987 local terms energy: -266.201354 where: bonds (distance) C4'-P energy: -49.036 bonds (distance) P-C4' energy: -51.397 flat angles C4'-P-C4' energy: -58.137 flat angles P-C4'-P energy: -39.957 tors. eta vs tors. theta energy: -67.675 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -902.641947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.641947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.641947 (E_RNA) where: Base-Base interactions energy: -519.356 where: short stacking energy: -205.549 Base-Backbone interact. energy: -0.860 local terms energy: -247.426264 where: bonds (distance) C4'-P energy: -49.966 bonds (distance) P-C4' energy: -51.004 flat angles C4'-P-C4' energy: -56.948 flat angles P-C4'-P energy: -40.394 tors. eta vs tors. theta energy: -49.114 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -894.750142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.750142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.550142 (E_RNA) where: Base-Base interactions energy: -518.038 where: short stacking energy: -244.309 Base-Backbone interact. energy: -0.785 local terms energy: -242.726885 where: bonds (distance) C4'-P energy: -41.384 bonds (distance) P-C4' energy: -40.160 flat angles C4'-P-C4' energy: -59.290 flat angles P-C4'-P energy: -36.120 tors. eta vs tors. theta energy: -65.773 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -819.475640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.475640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.875640 (E_RNA) where: Base-Base interactions energy: -447.735 where: short stacking energy: -204.303 Base-Backbone interact. energy: -0.502 local terms energy: -241.638571 where: bonds (distance) C4'-P energy: -50.952 bonds (distance) P-C4' energy: -48.950 flat angles C4'-P-C4' energy: -52.614 flat angles P-C4'-P energy: -31.102 tors. eta vs tors. theta energy: -58.020 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -730.176972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.176972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.976972 (E_RNA) where: Base-Base interactions energy: -412.313 where: short stacking energy: -170.859 Base-Backbone interact. energy: -1.550 local terms energy: -192.114019 where: bonds (distance) C4'-P energy: -48.452 bonds (distance) P-C4' energy: -43.057 flat angles C4'-P-C4' energy: -45.484 flat angles P-C4'-P energy: -24.876 tors. eta vs tors. theta energy: -30.245 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -725.559200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.559200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.959200 (E_RNA) where: Base-Base interactions energy: -395.373 where: short stacking energy: -165.834 Base-Backbone interact. energy: -1.126 local terms energy: -199.460198 where: bonds (distance) C4'-P energy: -48.740 bonds (distance) P-C4' energy: -51.322 flat angles C4'-P-C4' energy: -43.706 flat angles P-C4'-P energy: -26.236 tors. eta vs tors. theta energy: -29.456 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -600.268721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.268721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.868721 (E_RNA) where: Base-Base interactions energy: -324.995 where: short stacking energy: -157.166 Base-Backbone interact. energy: -1.150 local terms energy: -178.723784 where: bonds (distance) C4'-P energy: -35.276 bonds (distance) P-C4' energy: -45.968 flat angles C4'-P-C4' energy: -44.549 flat angles P-C4'-P energy: -24.595 tors. eta vs tors. theta energy: -28.336 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: 3 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -587.287382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.287382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.687382 (E_RNA) where: Base-Base interactions energy: -321.028 where: short stacking energy: -146.223 Base-Backbone interact. energy: 0.000 local terms energy: -181.659469 where: bonds (distance) C4'-P energy: -41.303 bonds (distance) P-C4' energy: -43.230 flat angles C4'-P-C4' energy: -40.525 flat angles P-C4'-P energy: -33.244 tors. eta vs tors. theta energy: -23.357 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: 5 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -1081.139101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.139101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.339101 (E_RNA) where: Base-Base interactions energy: -653.577 where: short stacking energy: -282.779 Base-Backbone interact. energy: -0.641 local terms energy: -290.120715 where: bonds (distance) C4'-P energy: -57.239 bonds (distance) P-C4' energy: -50.157 flat angles C4'-P-C4' energy: -63.345 flat angles P-C4'-P energy: -44.485 tors. eta vs tors. theta energy: -74.895 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -974.515052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.515052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.115052 (E_RNA) where: Base-Base interactions energy: -577.293 where: short stacking energy: -252.612 Base-Backbone interact. energy: -0.543 local terms energy: -265.279389 where: bonds (distance) C4'-P energy: -53.000 bonds (distance) P-C4' energy: -52.682 flat angles C4'-P-C4' energy: -57.502 flat angles P-C4'-P energy: -37.949 tors. eta vs tors. theta energy: -64.146 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -958.159284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.159284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.759284 (E_RNA) where: Base-Base interactions energy: -568.212 where: short stacking energy: -232.363 Base-Backbone interact. energy: -1.032 local terms energy: -257.515928 where: bonds (distance) C4'-P energy: -58.087 bonds (distance) P-C4' energy: -55.762 flat angles C4'-P-C4' energy: -45.624 flat angles P-C4'-P energy: -39.418 tors. eta vs tors. theta energy: -58.625 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -903.439891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.439891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.639891 (E_RNA) where: Base-Base interactions energy: -506.574 where: short stacking energy: -226.042 Base-Backbone interact. energy: -0.614 local terms energy: -259.451887 where: bonds (distance) C4'-P energy: -50.972 bonds (distance) P-C4' energy: -50.851 flat angles C4'-P-C4' energy: -57.436 flat angles P-C4'-P energy: -39.955 tors. eta vs tors. theta energy: -60.238 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -913.098782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.098782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.098782 (E_RNA) where: Base-Base interactions energy: -515.901 where: short stacking energy: -238.812 Base-Backbone interact. energy: -0.419 local terms energy: -261.778471 where: bonds (distance) C4'-P energy: -48.373 bonds (distance) P-C4' energy: -53.143 flat angles C4'-P-C4' energy: -56.288 flat angles P-C4'-P energy: -35.803 tors. eta vs tors. theta energy: -68.171 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -815.055602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.055602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.255602 (E_RNA) where: Base-Base interactions energy: -477.988 where: short stacking energy: -212.278 Base-Backbone interact. energy: -0.658 local terms energy: -208.609308 where: bonds (distance) C4'-P energy: -44.403 bonds (distance) P-C4' energy: -47.663 flat angles C4'-P-C4' energy: -42.625 flat angles P-C4'-P energy: -23.496 tors. eta vs tors. theta energy: -50.423 Dist. restrs. and SS energy: -127.800 (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: 58 Temperature: 1.200000 Total energy: -740.251663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.251663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.051663 (E_RNA) where: Base-Base interactions energy: -405.077 where: short stacking energy: -165.315 Base-Backbone interact. energy: -1.261 local terms energy: -209.713543 where: bonds (distance) C4'-P energy: -44.760 bonds (distance) P-C4' energy: -50.019 flat angles C4'-P-C4' energy: -44.598 flat angles P-C4'-P energy: -32.791 tors. eta vs tors. theta energy: -37.545 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -748.638088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.638088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.238088 (E_RNA) where: Base-Base interactions energy: -411.305 where: short stacking energy: -177.607 Base-Backbone interact. energy: 0.808 local terms energy: -215.741389 where: bonds (distance) C4'-P energy: -42.591 bonds (distance) P-C4' energy: -48.463 flat angles C4'-P-C4' energy: -52.053 flat angles P-C4'-P energy: -37.235 tors. eta vs tors. theta energy: -35.399 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: 9, replica: 6 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -601.154277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.154277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.554277 (E_RNA) where: Base-Base interactions energy: -311.372 where: short stacking energy: -136.287 Base-Backbone interact. energy: 0.929 local terms energy: -197.111220 where: bonds (distance) C4'-P energy: -46.326 bonds (distance) P-C4' energy: -47.147 flat angles C4'-P-C4' energy: -46.001 flat angles P-C4'-P energy: -25.404 tors. eta vs tors. theta energy: -32.234 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: 58 Temperature: 1.350000 Total energy: -574.587165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.587165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.587165 (E_RNA) where: Base-Base interactions energy: -324.599 where: short stacking energy: -144.118 Base-Backbone interact. energy: 5.707 local terms energy: -165.695010 where: bonds (distance) C4'-P energy: -33.047 bonds (distance) P-C4' energy: -30.606 flat angles C4'-P-C4' energy: -48.854 flat angles P-C4'-P energy: -20.277 tors. eta vs tors. theta energy: -32.911 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: 5 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -1066.323267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.323267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.723267 (E_RNA) where: Base-Base interactions energy: -654.671 where: short stacking energy: -289.009 Base-Backbone interact. energy: -0.505 local terms energy: -281.547820 where: bonds (distance) C4'-P energy: -50.394 bonds (distance) P-C4' energy: -50.702 flat angles C4'-P-C4' energy: -54.053 flat angles P-C4'-P energy: -46.361 tors. eta vs tors. theta energy: -80.038 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -999.291637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.291637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.291637 (E_RNA) where: Base-Base interactions energy: -592.420 where: short stacking energy: -246.688 Base-Backbone interact. energy: -1.590 local terms energy: -270.281545 where: bonds (distance) C4'-P energy: -45.607 bonds (distance) P-C4' energy: -56.961 flat angles C4'-P-C4' energy: -49.960 flat angles P-C4'-P energy: -46.725 tors. eta vs tors. theta energy: -71.028 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -930.517963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.517963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.317963 (E_RNA) where: Base-Base interactions energy: -552.198 where: short stacking energy: -222.653 Base-Backbone interact. energy: -1.680 local terms energy: -243.439852 where: bonds (distance) C4'-P energy: -51.705 bonds (distance) P-C4' energy: -50.637 flat angles C4'-P-C4' energy: -47.612 flat angles P-C4'-P energy: -34.791 tors. eta vs tors. theta energy: -58.695 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -934.981763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.981763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.181763 (E_RNA) where: Base-Base interactions energy: -533.403 where: short stacking energy: -251.460 Base-Backbone interact. energy: -0.663 local terms energy: -264.115396 where: bonds (distance) C4'-P energy: -50.717 bonds (distance) P-C4' energy: -48.730 flat angles C4'-P-C4' energy: -48.602 flat angles P-C4'-P energy: -40.768 tors. eta vs tors. theta energy: -75.298 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -903.941848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.941848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.541848 (E_RNA) where: Base-Base interactions energy: -517.281 where: short stacking energy: -224.355 Base-Backbone interact. energy: 1.181 local terms energy: -256.441139 where: bonds (distance) C4'-P energy: -54.359 bonds (distance) P-C4' energy: -35.284 flat angles C4'-P-C4' energy: -62.589 flat angles P-C4'-P energy: -42.281 tors. eta vs tors. theta energy: -61.928 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -826.060671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.060671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.060671 (E_RNA) where: Base-Base interactions energy: -463.140 where: short stacking energy: -202.279 Base-Backbone interact. energy: -1.833 local terms energy: -226.087375 where: bonds (distance) C4'-P energy: -37.007 bonds (distance) P-C4' energy: -53.441 flat angles C4'-P-C4' energy: -51.435 flat angles P-C4'-P energy: -40.760 tors. eta vs tors. theta energy: -43.445 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -743.591012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.591012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.791012 (E_RNA) where: Base-Base interactions energy: -402.745 where: short stacking energy: -164.723 Base-Backbone interact. energy: 2.431 local terms energy: -215.476292 where: bonds (distance) C4'-P energy: -50.517 bonds (distance) P-C4' energy: -47.605 flat angles C4'-P-C4' energy: -51.022 flat angles P-C4'-P energy: -34.692 tors. eta vs tors. theta energy: -31.640 Dist. restrs. and SS energy: -127.800 (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: 59 Temperature: 1.250000 Total energy: -747.341438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.341438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.541438 (E_RNA) where: Base-Base interactions energy: -433.143 where: short stacking energy: -192.339 Base-Backbone interact. energy: -1.925 local terms energy: -193.472959 where: bonds (distance) C4'-P energy: -36.175 bonds (distance) P-C4' energy: -34.394 flat angles C4'-P-C4' energy: -47.725 flat angles P-C4'-P energy: -28.987 tors. eta vs tors. theta energy: -46.192 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: 9, replica: 6 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -634.898020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.898020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.898020 (E_RNA) where: Base-Base interactions energy: -350.693 where: short stacking energy: -153.418 Base-Backbone interact. energy: -0.521 local terms energy: -193.684358 where: bonds (distance) C4'-P energy: -50.538 bonds (distance) P-C4' energy: -39.481 flat angles C4'-P-C4' energy: -46.715 flat angles P-C4'-P energy: -29.489 tors. eta vs tors. theta energy: -27.462 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: 3 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -601.573332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.573332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.373332 (E_RNA) where: Base-Base interactions energy: -351.253 where: short stacking energy: -161.811 Base-Backbone interact. energy: -1.732 local terms energy: -169.387643 where: bonds (distance) C4'-P energy: -36.967 bonds (distance) P-C4' energy: -35.136 flat angles C4'-P-C4' energy: -45.318 flat angles P-C4'-P energy: -15.440 tors. eta vs tors. theta energy: -36.527 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: 5 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -1051.582604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.582604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.782604 (E_RNA) where: Base-Base interactions energy: -637.055 where: short stacking energy: -294.894 Base-Backbone interact. energy: -0.485 local terms energy: -286.241995 where: bonds (distance) C4'-P energy: -48.232 bonds (distance) P-C4' energy: -58.842 flat angles C4'-P-C4' energy: -55.437 flat angles P-C4'-P energy: -42.701 tors. eta vs tors. theta energy: -81.030 Dist. restrs. and SS energy: -127.800 (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: 60 Temperature: 0.950000 Total energy: -1001.665333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.665333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.465333 (E_RNA) where: Base-Base interactions energy: -605.776 where: short stacking energy: -262.924 Base-Backbone interact. energy: -0.468 local terms energy: -262.221169 where: bonds (distance) C4'-P energy: -42.720 bonds (distance) P-C4' energy: -55.577 flat angles C4'-P-C4' energy: -58.362 flat angles P-C4'-P energy: -35.349 tors. eta vs tors. theta energy: -70.213 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -937.747335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.747335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.947335 (E_RNA) where: Base-Base interactions energy: -535.537 where: short stacking energy: -242.701 Base-Backbone interact. energy: -0.914 local terms energy: -264.496473 where: bonds (distance) C4'-P energy: -51.196 bonds (distance) P-C4' energy: -50.095 flat angles C4'-P-C4' energy: -51.128 flat angles P-C4'-P energy: -38.879 tors. eta vs tors. theta energy: -73.198 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -936.973000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.973000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.973000 (E_RNA) where: Base-Base interactions energy: -537.173 where: short stacking energy: -229.875 Base-Backbone interact. energy: -0.488 local terms energy: -264.311231 where: bonds (distance) C4'-P energy: -55.892 bonds (distance) P-C4' energy: -51.310 flat angles C4'-P-C4' energy: -51.318 flat angles P-C4'-P energy: -45.629 tors. eta vs tors. theta energy: -60.163 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -894.952052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.952052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.752052 (E_RNA) where: Base-Base interactions energy: -510.900 where: short stacking energy: -240.302 Base-Backbone interact. energy: -0.216 local terms energy: -250.636689 where: bonds (distance) C4'-P energy: -42.913 bonds (distance) P-C4' energy: -40.884 flat angles C4'-P-C4' energy: -49.184 flat angles P-C4'-P energy: -42.912 tors. eta vs tors. theta energy: -74.745 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -845.753548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.753548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.753548 (E_RNA) where: Base-Base interactions energy: -489.059 where: short stacking energy: -201.949 Base-Backbone interact. energy: -1.296 local terms energy: -220.399110 where: bonds (distance) C4'-P energy: -49.831 bonds (distance) P-C4' energy: -41.550 flat angles C4'-P-C4' energy: -51.584 flat angles P-C4'-P energy: -22.779 tors. eta vs tors. theta energy: -54.656 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -756.779087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.779087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.379087 (E_RNA) where: Base-Base interactions energy: -438.951 where: short stacking energy: -195.149 Base-Backbone interact. energy: -0.573 local terms energy: -194.854642 where: bonds (distance) C4'-P energy: -33.529 bonds (distance) P-C4' energy: -41.318 flat angles C4'-P-C4' energy: -43.138 flat angles P-C4'-P energy: -28.757 tors. eta vs tors. theta energy: -48.114 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: 8, replica: 2 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -732.862786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.862786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.262786 (E_RNA) where: Base-Base interactions energy: -400.964 where: short stacking energy: -157.319 Base-Backbone interact. energy: 0.366 local terms energy: -202.665407 where: bonds (distance) C4'-P energy: -45.319 bonds (distance) P-C4' energy: -46.314 flat angles C4'-P-C4' energy: -44.804 flat angles P-C4'-P energy: -34.387 tors. eta vs tors. theta energy: -31.842 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -643.001587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.001587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.201587 (E_RNA) where: Base-Base interactions energy: -367.388 where: short stacking energy: -141.213 Base-Backbone interact. energy: -1.698 local terms energy: -182.115185 where: bonds (distance) C4'-P energy: -36.229 bonds (distance) P-C4' energy: -42.552 flat angles C4'-P-C4' energy: -49.189 flat angles P-C4'-P energy: -28.557 tors. eta vs tors. theta energy: -25.587 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: 3 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -602.652378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.652378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.052378 (E_RNA) where: Base-Base interactions energy: -340.549 where: short stacking energy: -153.624 Base-Backbone interact. energy: -2.364 local terms energy: -175.139527 where: bonds (distance) C4'-P energy: -36.573 bonds (distance) P-C4' energy: -43.569 flat angles C4'-P-C4' energy: -48.676 flat angles P-C4'-P energy: -14.758 tors. eta vs tors. theta energy: -31.563 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: 5 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -1060.390450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.390450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.590450 (E_RNA) where: Base-Base interactions energy: -645.680 where: short stacking energy: -274.677 Base-Backbone interact. energy: -0.604 local terms energy: -277.307307 where: bonds (distance) C4'-P energy: -46.763 bonds (distance) P-C4' energy: -52.455 flat angles C4'-P-C4' energy: -51.500 flat angles P-C4'-P energy: -51.321 tors. eta vs tors. theta energy: -75.269 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -993.607690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.607690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.207690 (E_RNA) where: Base-Base interactions energy: -589.404 where: short stacking energy: -243.597 Base-Backbone interact. energy: 0.531 local terms energy: -273.335120 where: bonds (distance) C4'-P energy: -54.907 bonds (distance) P-C4' energy: -53.943 flat angles C4'-P-C4' energy: -60.878 flat angles P-C4'-P energy: -37.112 tors. eta vs tors. theta energy: -66.496 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -938.164587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.164587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.364587 (E_RNA) where: Base-Base interactions energy: -540.633 where: short stacking energy: -253.181 Base-Backbone interact. energy: -0.388 local terms energy: -260.343738 where: bonds (distance) C4'-P energy: -52.003 bonds (distance) P-C4' energy: -55.910 flat angles C4'-P-C4' energy: -51.156 flat angles P-C4'-P energy: -40.465 tors. eta vs tors. theta energy: -60.810 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -930.771283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.771283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.971283 (E_RNA) where: Base-Base interactions energy: -554.393 where: short stacking energy: -227.642 Base-Backbone interact. energy: 0.203 local terms energy: -239.781371 where: bonds (distance) C4'-P energy: -50.608 bonds (distance) P-C4' energy: -55.627 flat angles C4'-P-C4' energy: -51.843 flat angles P-C4'-P energy: -35.024 tors. eta vs tors. theta energy: -46.678 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -906.780655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.780655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.580655 (E_RNA) where: Base-Base interactions energy: -522.971 where: short stacking energy: -215.258 Base-Backbone interact. energy: -1.925 local terms energy: -248.684160 where: bonds (distance) C4'-P energy: -45.736 bonds (distance) P-C4' energy: -42.636 flat angles C4'-P-C4' energy: -55.019 flat angles P-C4'-P energy: -42.928 tors. eta vs tors. theta energy: -62.365 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -891.268122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.268122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.068122 (E_RNA) where: Base-Base interactions energy: -512.074 where: short stacking energy: -222.769 Base-Backbone interact. energy: -1.275 local terms energy: -244.719679 where: bonds (distance) C4'-P energy: -36.493 bonds (distance) P-C4' energy: -53.029 flat angles C4'-P-C4' energy: -59.477 flat angles P-C4'-P energy: -36.965 tors. eta vs tors. theta energy: -58.756 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -738.994380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.994380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.794380 (E_RNA) where: Base-Base interactions energy: -416.448 where: short stacking energy: -182.663 Base-Backbone interact. energy: 1.289 local terms energy: -199.634961 where: bonds (distance) C4'-P energy: -36.721 bonds (distance) P-C4' energy: -43.897 flat angles C4'-P-C4' energy: -43.554 flat angles P-C4'-P energy: -36.493 tors. eta vs tors. theta energy: -38.969 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -733.183697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.183697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.383697 (E_RNA) where: Base-Base interactions energy: -404.357 where: short stacking energy: -163.653 Base-Backbone interact. energy: 0.354 local terms energy: -201.380830 where: bonds (distance) C4'-P energy: -48.837 bonds (distance) P-C4' energy: -47.932 flat angles C4'-P-C4' energy: -42.579 flat angles P-C4'-P energy: -29.637 tors. eta vs tors. theta energy: -32.396 Dist. restrs. and SS energy: -127.800 (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: 61 Temperature: 1.300000 Total energy: -642.700233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.700233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.100233 (E_RNA) where: Base-Base interactions energy: -370.654 where: short stacking energy: -165.951 Base-Backbone interact. energy: 1.666 local terms energy: -180.112132 where: bonds (distance) C4'-P energy: -44.327 bonds (distance) P-C4' energy: -35.736 flat angles C4'-P-C4' energy: -34.502 flat angles P-C4'-P energy: -28.888 tors. eta vs tors. theta energy: -36.660 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: 10, replica: 3 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -600.964286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.964286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.764286 (E_RNA) where: Base-Base interactions energy: -316.779 where: short stacking energy: -145.381 Base-Backbone interact. energy: 2.967 local terms energy: -171.952954 where: bonds (distance) C4'-P energy: -32.172 bonds (distance) P-C4' energy: -52.826 flat angles C4'-P-C4' energy: -50.139 flat angles P-C4'-P energy: -11.077 tors. eta vs tors. theta energy: -25.740 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: 5 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -1048.597029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.597029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.797029 (E_RNA) where: Base-Base interactions energy: -629.526 where: short stacking energy: -281.925 Base-Backbone interact. energy: -0.347 local terms energy: -281.923559 where: bonds (distance) C4'-P energy: -43.563 bonds (distance) P-C4' energy: -57.746 flat angles C4'-P-C4' energy: -60.753 flat angles P-C4'-P energy: -41.629 tors. eta vs tors. theta energy: -78.233 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -1002.083192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.083192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.083192 (E_RNA) where: Base-Base interactions energy: -600.801 where: short stacking energy: -261.937 Base-Backbone interact. energy: -0.405 local terms energy: -265.876809 where: bonds (distance) C4'-P energy: -49.742 bonds (distance) P-C4' energy: -48.708 flat angles C4'-P-C4' energy: -55.188 flat angles P-C4'-P energy: -41.237 tors. eta vs tors. theta energy: -71.002 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -945.559274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.559274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.959274 (E_RNA) where: Base-Base interactions energy: -558.710 where: short stacking energy: -242.722 Base-Backbone interact. energy: -0.238 local terms energy: -257.011056 where: bonds (distance) C4'-P energy: -53.604 bonds (distance) P-C4' energy: -45.011 flat angles C4'-P-C4' energy: -49.463 flat angles P-C4'-P energy: -40.817 tors. eta vs tors. theta energy: -68.116 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -922.649388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.649388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.449388 (E_RNA) where: Base-Base interactions energy: -562.525 where: short stacking energy: -219.118 Base-Backbone interact. energy: -1.986 local terms energy: -224.938972 where: bonds (distance) C4'-P energy: -40.337 bonds (distance) P-C4' energy: -62.714 flat angles C4'-P-C4' energy: -42.928 flat angles P-C4'-P energy: -29.484 tors. eta vs tors. theta energy: -49.475 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -912.174785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.174785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.374785 (E_RNA) where: Base-Base interactions energy: -533.550 where: short stacking energy: -235.974 Base-Backbone interact. energy: -0.512 local terms energy: -241.312126 where: bonds (distance) C4'-P energy: -51.092 bonds (distance) P-C4' energy: -47.603 flat angles C4'-P-C4' energy: -56.915 flat angles P-C4'-P energy: -26.877 tors. eta vs tors. theta energy: -58.825 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -888.978907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.978907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.978907 (E_RNA) where: Base-Base interactions energy: -512.561 where: short stacking energy: -227.561 Base-Backbone interact. energy: -0.541 local terms energy: -240.876879 where: bonds (distance) C4'-P energy: -51.185 bonds (distance) P-C4' energy: -50.333 flat angles C4'-P-C4' energy: -53.929 flat angles P-C4'-P energy: -26.584 tors. eta vs tors. theta energy: -58.845 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -750.139752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.139752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.339752 (E_RNA) where: Base-Base interactions energy: -411.187 where: short stacking energy: -183.777 Base-Backbone interact. energy: -0.352 local terms energy: -219.800299 where: bonds (distance) C4'-P energy: -39.556 bonds (distance) P-C4' energy: -52.684 flat angles C4'-P-C4' energy: -53.610 flat angles P-C4'-P energy: -33.734 tors. eta vs tors. theta energy: -40.217 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: 8, replica: 2 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -754.797598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.797598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.997598 (E_RNA) where: Base-Base interactions energy: -426.389 where: short stacking energy: -175.777 Base-Backbone interact. energy: -2.035 local terms energy: -198.573115 where: bonds (distance) C4'-P energy: -40.226 bonds (distance) P-C4' energy: -38.592 flat angles C4'-P-C4' energy: -52.830 flat angles P-C4'-P energy: -24.748 tors. eta vs tors. theta energy: -42.178 Dist. restrs. and SS energy: -127.800 (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: 62 Temperature: 1.300000 Total energy: -642.181639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.181639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.381639 (E_RNA) where: Base-Base interactions energy: -350.163 where: short stacking energy: -143.777 Base-Backbone interact. energy: -0.167 local terms energy: -200.051053 where: bonds (distance) C4'-P energy: -47.897 bonds (distance) P-C4' energy: -47.964 flat angles C4'-P-C4' energy: -54.056 flat angles P-C4'-P energy: -29.644 tors. eta vs tors. theta energy: -20.491 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: 3 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -637.416942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.416942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.216942 (E_RNA) where: Base-Base interactions energy: -332.543 where: short stacking energy: -142.191 Base-Backbone interact. energy: -0.826 local terms energy: -188.847696 where: bonds (distance) C4'-P energy: -46.996 bonds (distance) P-C4' energy: -41.891 flat angles C4'-P-C4' energy: -39.342 flat angles P-C4'-P energy: -32.546 tors. eta vs tors. theta energy: -28.073 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: 5 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -1053.545862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.545862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.745862 (E_RNA) where: Base-Base interactions energy: -629.445 where: short stacking energy: -284.827 Base-Backbone interact. energy: -0.811 local terms energy: -286.490326 where: bonds (distance) C4'-P energy: -50.530 bonds (distance) P-C4' energy: -56.583 flat angles C4'-P-C4' energy: -58.478 flat angles P-C4'-P energy: -41.490 tors. eta vs tors. theta energy: -79.409 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -1012.244489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.244489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.444489 (E_RNA) where: Base-Base interactions energy: -619.070 where: short stacking energy: -264.482 Base-Backbone interact. energy: -0.641 local terms energy: -255.732936 where: bonds (distance) C4'-P energy: -40.149 bonds (distance) P-C4' energy: -55.295 flat angles C4'-P-C4' energy: -51.766 flat angles P-C4'-P energy: -33.220 tors. eta vs tors. theta energy: -75.303 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -956.088343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.088343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.088343 (E_RNA) where: Base-Base interactions energy: -552.511 where: short stacking energy: -250.168 Base-Backbone interact. energy: 0.072 local terms energy: -268.649231 where: bonds (distance) C4'-P energy: -45.376 bonds (distance) P-C4' energy: -53.403 flat angles C4'-P-C4' energy: -61.484 flat angles P-C4'-P energy: -34.884 tors. eta vs tors. theta energy: -73.502 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -925.899832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.899832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.499832 (E_RNA) where: Base-Base interactions energy: -535.593 where: short stacking energy: -222.409 Base-Backbone interact. energy: 1.501 local terms energy: -260.408014 where: bonds (distance) C4'-P energy: -50.298 bonds (distance) P-C4' energy: -52.689 flat angles C4'-P-C4' energy: -46.088 flat angles P-C4'-P energy: -41.233 tors. eta vs tors. theta energy: -70.100 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -864.992912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.992912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.992912 (E_RNA) where: Base-Base interactions energy: -489.189 where: short stacking energy: -222.567 Base-Backbone interact. energy: -0.457 local terms energy: -240.346627 where: bonds (distance) C4'-P energy: -43.848 bonds (distance) P-C4' energy: -54.163 flat angles C4'-P-C4' energy: -51.605 flat angles P-C4'-P energy: -39.172 tors. eta vs tors. theta energy: -51.559 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -893.936869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.936869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.136869 (E_RNA) where: Base-Base interactions energy: -524.470 where: short stacking energy: -230.932 Base-Backbone interact. energy: -0.161 local terms energy: -232.505134 where: bonds (distance) C4'-P energy: -31.585 bonds (distance) P-C4' energy: -55.382 flat angles C4'-P-C4' energy: -52.428 flat angles P-C4'-P energy: -34.489 tors. eta vs tors. theta energy: -58.621 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -722.277589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.277589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.677589 (E_RNA) where: Base-Base interactions energy: -406.860 where: short stacking energy: -167.773 Base-Backbone interact. energy: 0.768 local terms energy: -195.585882 where: bonds (distance) C4'-P energy: -39.840 bonds (distance) P-C4' energy: -50.281 flat angles C4'-P-C4' energy: -42.810 flat angles P-C4'-P energy: -27.703 tors. eta vs tors. theta energy: -34.952 Dist. restrs. and SS energy: -120.600 (S_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: 63 Temperature: 1.250000 Total energy: -776.853649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.853649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.453649 (E_RNA) where: Base-Base interactions energy: -436.742 where: short stacking energy: -178.914 Base-Backbone interact. energy: -2.232 local terms energy: -206.478755 where: bonds (distance) C4'-P energy: -48.914 bonds (distance) P-C4' energy: -37.543 flat angles C4'-P-C4' energy: -46.524 flat angles P-C4'-P energy: -35.553 tors. eta vs tors. theta energy: -37.944 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -603.673463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.673463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.873463 (E_RNA) where: Base-Base interactions energy: -311.722 where: short stacking energy: -142.636 Base-Backbone interact. energy: 0.452 local terms energy: -200.604121 where: bonds (distance) C4'-P energy: -45.510 bonds (distance) P-C4' energy: -53.839 flat angles C4'-P-C4' energy: -43.698 flat angles P-C4'-P energy: -26.462 tors. eta vs tors. theta energy: -31.095 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: 3 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -681.210486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.210486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.210486 (E_RNA) where: Base-Base interactions energy: -377.326 where: short stacking energy: -153.955 Base-Backbone interact. energy: -0.882 local terms energy: -186.002425 where: bonds (distance) C4'-P energy: -38.831 bonds (distance) P-C4' energy: -38.462 flat angles C4'-P-C4' energy: -43.629 flat angles P-C4'-P energy: -34.190 tors. eta vs tors. theta energy: -30.891 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: 1, replica: 5 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -1071.581610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.581610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.781610 (E_RNA) where: Base-Base interactions energy: -648.665 where: short stacking energy: -289.350 Base-Backbone interact. energy: -1.602 local terms energy: -284.515133 where: bonds (distance) C4'-P energy: -45.762 bonds (distance) P-C4' energy: -57.383 flat angles C4'-P-C4' energy: -59.630 flat angles P-C4'-P energy: -41.932 tors. eta vs tors. theta energy: -79.808 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -997.413110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.413110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.013110 (E_RNA) where: Base-Base interactions energy: -598.779 where: short stacking energy: -245.305 Base-Backbone interact. energy: -0.027 local terms energy: -267.206760 where: bonds (distance) C4'-P energy: -53.103 bonds (distance) P-C4' energy: -47.970 flat angles C4'-P-C4' energy: -53.850 flat angles P-C4'-P energy: -37.503 tors. eta vs tors. theta energy: -74.780 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -948.356161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.356161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.556161 (E_RNA) where: Base-Base interactions energy: -538.011 where: short stacking energy: -241.814 Base-Backbone interact. energy: -0.949 local terms energy: -272.596387 where: bonds (distance) C4'-P energy: -53.781 bonds (distance) P-C4' energy: -54.455 flat angles C4'-P-C4' energy: -57.640 flat angles P-C4'-P energy: -40.991 tors. eta vs tors. theta energy: -65.729 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -912.906075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.906075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.306075 (E_RNA) where: Base-Base interactions energy: -525.268 where: short stacking energy: -240.132 Base-Backbone interact. energy: -0.542 local terms energy: -257.496243 where: bonds (distance) C4'-P energy: -38.941 bonds (distance) P-C4' energy: -54.071 flat angles C4'-P-C4' energy: -58.194 flat angles P-C4'-P energy: -44.004 tors. eta vs tors. theta energy: -62.286 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -936.875797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.875797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.675797 (E_RNA) where: Base-Base interactions energy: -545.055 where: short stacking energy: -228.348 Base-Backbone interact. energy: -0.064 local terms energy: -258.557123 where: bonds (distance) C4'-P energy: -53.451 bonds (distance) P-C4' energy: -39.003 flat angles C4'-P-C4' energy: -53.324 flat angles P-C4'-P energy: -45.437 tors. eta vs tors. theta energy: -67.341 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -863.119318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.119318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.119318 (E_RNA) where: Base-Base interactions energy: -502.668 where: short stacking energy: -208.285 Base-Backbone interact. energy: -0.568 local terms energy: -224.883339 where: bonds (distance) C4'-P energy: -48.030 bonds (distance) P-C4' energy: -45.597 flat angles C4'-P-C4' energy: -51.018 flat angles P-C4'-P energy: -26.540 tors. eta vs tors. theta energy: -53.699 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -791.755656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.755656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.955656 (E_RNA) where: Base-Base interactions energy: -459.488 where: short stacking energy: -185.977 Base-Backbone interact. energy: 0.208 local terms energy: -195.676499 where: bonds (distance) C4'-P energy: -43.579 bonds (distance) P-C4' energy: -42.250 flat angles C4'-P-C4' energy: -42.143 flat angles P-C4'-P energy: -26.230 tors. eta vs tors. theta energy: -41.473 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -741.502410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.502410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.102410 (E_RNA) where: Base-Base interactions energy: -413.208 where: short stacking energy: -184.746 Base-Backbone interact. energy: -1.063 local terms energy: -204.831729 where: bonds (distance) C4'-P energy: -47.967 bonds (distance) P-C4' energy: -38.713 flat angles C4'-P-C4' energy: -50.053 flat angles P-C4'-P energy: -34.606 tors. eta vs tors. theta energy: -33.492 Dist. restrs. and SS energy: -122.400 (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: 64 Temperature: 1.300000 Total energy: -727.718161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.718161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.518161 (E_RNA) where: Base-Base interactions energy: -411.183 where: short stacking energy: -187.603 Base-Backbone interact. energy: 3.798 local terms energy: -196.132963 where: bonds (distance) C4'-P energy: -48.099 bonds (distance) P-C4' energy: -36.240 flat angles C4'-P-C4' energy: -41.821 flat angles P-C4'-P energy: -36.738 tors. eta vs tors. theta energy: -33.235 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -583.853438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.853438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.053438 (E_RNA) where: Base-Base interactions energy: -302.396 where: short stacking energy: -136.935 Base-Backbone interact. energy: -0.438 local terms energy: -189.219756 where: bonds (distance) C4'-P energy: -42.601 bonds (distance) P-C4' energy: -54.885 flat angles C4'-P-C4' energy: -35.299 flat angles P-C4'-P energy: -31.316 tors. eta vs tors. theta energy: -25.119 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: 5 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -1083.621867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.621867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.821867 (E_RNA) where: Base-Base interactions energy: -653.682 where: short stacking energy: -291.383 Base-Backbone interact. energy: -0.169 local terms energy: -292.970718 where: bonds (distance) C4'-P energy: -56.933 bonds (distance) P-C4' energy: -47.802 flat angles C4'-P-C4' energy: -60.618 flat angles P-C4'-P energy: -42.484 tors. eta vs tors. theta energy: -85.134 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -996.462967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.462967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.262967 (E_RNA) where: Base-Base interactions energy: -581.239 where: short stacking energy: -260.607 Base-Backbone interact. energy: -0.901 local terms energy: -281.123586 where: bonds (distance) C4'-P energy: -51.082 bonds (distance) P-C4' energy: -54.727 flat angles C4'-P-C4' energy: -57.037 flat angles P-C4'-P energy: -38.899 tors. eta vs tors. theta energy: -79.379 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -947.859553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.859553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.059553 (E_RNA) where: Base-Base interactions energy: -548.473 where: short stacking energy: -249.231 Base-Backbone interact. energy: -0.303 local terms energy: -262.284253 where: bonds (distance) C4'-P energy: -50.783 bonds (distance) P-C4' energy: -53.199 flat angles C4'-P-C4' energy: -51.376 flat angles P-C4'-P energy: -38.279 tors. eta vs tors. theta energy: -68.647 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -954.578852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.578852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.778852 (E_RNA) where: Base-Base interactions energy: -569.364 where: short stacking energy: -239.246 Base-Backbone interact. energy: -0.462 local terms energy: -247.953517 where: bonds (distance) C4'-P energy: -52.007 bonds (distance) P-C4' energy: -43.583 flat angles C4'-P-C4' energy: -55.549 flat angles P-C4'-P energy: -26.295 tors. eta vs tors. theta energy: -70.519 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -887.588803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.588803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.588803 (E_RNA) where: Base-Base interactions energy: -512.081 where: short stacking energy: -237.009 Base-Backbone interact. energy: -1.140 local terms energy: -239.367794 where: bonds (distance) C4'-P energy: -51.867 bonds (distance) P-C4' energy: -44.845 flat angles C4'-P-C4' energy: -48.948 flat angles P-C4'-P energy: -32.235 tors. eta vs tors. theta energy: -61.472 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -860.577810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.577810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.377810 (E_RNA) where: Base-Base interactions energy: -509.980 where: short stacking energy: -219.246 Base-Backbone interact. energy: 0.962 local terms energy: -218.360010 where: bonds (distance) C4'-P energy: -27.804 bonds (distance) P-C4' energy: -43.461 flat angles C4'-P-C4' energy: -54.027 flat angles P-C4'-P energy: -37.589 tors. eta vs tors. theta energy: -55.480 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -810.406444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.406444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.206444 (E_RNA) where: Base-Base interactions energy: -445.247 where: short stacking energy: -181.575 Base-Backbone interact. energy: 1.417 local terms energy: -233.376916 where: bonds (distance) C4'-P energy: -45.633 bonds (distance) P-C4' energy: -55.536 flat angles C4'-P-C4' energy: -51.669 flat angles P-C4'-P energy: -38.257 tors. eta vs tors. theta energy: -42.281 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -767.480001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.480001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.480001 (E_RNA) where: Base-Base interactions energy: -434.619 where: short stacking energy: -172.658 Base-Backbone interact. energy: 1.720 local terms energy: -199.580930 where: bonds (distance) C4'-P energy: -39.476 bonds (distance) P-C4' energy: -50.162 flat angles C4'-P-C4' energy: -33.527 flat angles P-C4'-P energy: -35.234 tors. eta vs tors. theta energy: -41.181 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -713.724318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.724318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.524318 (E_RNA) where: Base-Base interactions energy: -391.206 where: short stacking energy: -170.275 Base-Backbone interact. energy: -1.189 local terms energy: -197.130116 where: bonds (distance) C4'-P energy: -47.776 bonds (distance) P-C4' energy: -47.675 flat angles C4'-P-C4' energy: -38.882 flat angles P-C4'-P energy: -22.297 tors. eta vs tors. theta energy: -40.500 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -553.935331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.935331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.935331 (E_RNA) where: Base-Base interactions energy: -297.659 where: short stacking energy: -125.748 Base-Backbone interact. energy: -0.797 local terms energy: -165.479011 where: bonds (distance) C4'-P energy: -32.977 bonds (distance) P-C4' energy: -43.564 flat angles C4'-P-C4' energy: -42.286 flat angles P-C4'-P energy: -19.281 tors. eta vs tors. theta energy: -27.372 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: 5 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -1081.788576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.788576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.788576 (E_RNA) where: Base-Base interactions energy: -653.054 where: short stacking energy: -298.512 Base-Backbone interact. energy: -0.555 local terms energy: -293.179060 where: bonds (distance) C4'-P energy: -53.451 bonds (distance) P-C4' energy: -51.922 flat angles C4'-P-C4' energy: -61.577 flat angles P-C4'-P energy: -42.622 tors. eta vs tors. theta energy: -83.608 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -1007.073647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.073647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.273647 (E_RNA) where: Base-Base interactions energy: -598.142 where: short stacking energy: -248.134 Base-Backbone interact. energy: 0.730 local terms energy: -272.861910 where: bonds (distance) C4'-P energy: -46.919 bonds (distance) P-C4' energy: -51.155 flat angles C4'-P-C4' energy: -57.793 flat angles P-C4'-P energy: -39.253 tors. eta vs tors. theta energy: -77.741 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -969.789732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.789732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.789732 (E_RNA) where: Base-Base interactions energy: -562.612 where: short stacking energy: -250.598 Base-Backbone interact. energy: -1.051 local terms energy: -271.126487 where: bonds (distance) C4'-P energy: -44.272 bonds (distance) P-C4' energy: -59.753 flat angles C4'-P-C4' energy: -52.887 flat angles P-C4'-P energy: -40.895 tors. eta vs tors. theta energy: -73.319 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -933.132493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.132493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.932493 (E_RNA) where: Base-Base interactions energy: -558.930 where: short stacking energy: -249.567 Base-Backbone interact. energy: -0.134 local terms energy: -240.868299 where: bonds (distance) C4'-P energy: -45.925 bonds (distance) P-C4' energy: -50.849 flat angles C4'-P-C4' energy: -42.937 flat angles P-C4'-P energy: -37.713 tors. eta vs tors. theta energy: -63.444 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -900.354853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.354853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.554853 (E_RNA) where: Base-Base interactions energy: -515.504 where: short stacking energy: -229.067 Base-Backbone interact. energy: -0.554 local terms energy: -247.497221 where: bonds (distance) C4'-P energy: -42.057 bonds (distance) P-C4' energy: -49.516 flat angles C4'-P-C4' energy: -51.041 flat angles P-C4'-P energy: -43.944 tors. eta vs tors. theta energy: -60.938 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -825.990151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.990151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.190151 (E_RNA) where: Base-Base interactions energy: -473.184 where: short stacking energy: -197.726 Base-Backbone interact. energy: -2.920 local terms energy: -213.085484 where: bonds (distance) C4'-P energy: -32.334 bonds (distance) P-C4' energy: -38.511 flat angles C4'-P-C4' energy: -55.758 flat angles P-C4'-P energy: -36.029 tors. eta vs tors. theta energy: -50.453 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -780.150703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.150703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.550703 (E_RNA) where: Base-Base interactions energy: -429.788 where: short stacking energy: -187.813 Base-Backbone interact. energy: -1.740 local terms energy: -219.023216 where: bonds (distance) C4'-P energy: -45.746 bonds (distance) P-C4' energy: -51.616 flat angles C4'-P-C4' energy: -50.358 flat angles P-C4'-P energy: -30.518 tors. eta vs tors. theta energy: -40.786 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -767.088859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.088859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.288859 (E_RNA) where: Base-Base interactions energy: -442.968 where: short stacking energy: -192.126 Base-Backbone interact. energy: 0.521 local terms energy: -187.842058 where: bonds (distance) C4'-P energy: -39.010 bonds (distance) P-C4' energy: -45.192 flat angles C4'-P-C4' energy: -47.664 flat angles P-C4'-P energy: -21.242 tors. eta vs tors. theta energy: -34.733 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -762.407531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.407531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.207531 (E_RNA) where: Base-Base interactions energy: -425.977 where: short stacking energy: -167.855 Base-Backbone interact. energy: -0.041 local terms energy: -203.189473 where: bonds (distance) C4'-P energy: -47.778 bonds (distance) P-C4' energy: -34.965 flat angles C4'-P-C4' energy: -50.389 flat angles P-C4'-P energy: -28.410 tors. eta vs tors. theta energy: -41.648 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -650.696541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.696541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.896541 (E_RNA) where: Base-Base interactions energy: -366.644 where: short stacking energy: -155.007 Base-Backbone interact. energy: -1.273 local terms energy: -190.979830 where: bonds (distance) C4'-P energy: -38.946 bonds (distance) P-C4' energy: -42.915 flat angles C4'-P-C4' energy: -42.472 flat angles P-C4'-P energy: -22.793 tors. eta vs tors. theta energy: -43.854 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: 1, replica: 5 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -1069.313597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.313597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.513597 (E_RNA) where: Base-Base interactions energy: -636.607 where: short stacking energy: -277.621 Base-Backbone interact. energy: -1.559 local terms energy: -294.347729 where: bonds (distance) C4'-P energy: -49.854 bonds (distance) P-C4' energy: -53.935 flat angles C4'-P-C4' energy: -62.027 flat angles P-C4'-P energy: -44.991 tors. eta vs tors. theta energy: -83.541 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -1011.005897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.005897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.205897 (E_RNA) where: Base-Base interactions energy: -607.139 where: short stacking energy: -258.855 Base-Backbone interact. energy: -1.192 local terms energy: -265.874616 where: bonds (distance) C4'-P energy: -45.216 bonds (distance) P-C4' energy: -62.441 flat angles C4'-P-C4' energy: -53.688 flat angles P-C4'-P energy: -34.242 tors. eta vs tors. theta energy: -70.288 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -995.247490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.247490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.447490 (E_RNA) where: Base-Base interactions energy: -592.427 where: short stacking energy: -255.299 Base-Backbone interact. energy: 0.985 local terms energy: -267.005517 where: bonds (distance) C4'-P energy: -48.373 bonds (distance) P-C4' energy: -51.563 flat angles C4'-P-C4' energy: -54.640 flat angles P-C4'-P energy: -39.946 tors. eta vs tors. theta energy: -72.484 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -890.930755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.930755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.930755 (E_RNA) where: Base-Base interactions energy: -506.468 where: short stacking energy: -219.432 Base-Backbone interact. energy: -1.289 local terms energy: -248.173804 where: bonds (distance) C4'-P energy: -54.149 bonds (distance) P-C4' energy: -40.180 flat angles C4'-P-C4' energy: -57.459 flat angles P-C4'-P energy: -34.287 tors. eta vs tors. theta energy: -62.099 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -909.060915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.060915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.260915 (E_RNA) where: Base-Base interactions energy: -528.917 where: short stacking energy: -244.482 Base-Backbone interact. energy: -0.090 local terms energy: -243.253676 where: bonds (distance) C4'-P energy: -44.357 bonds (distance) P-C4' energy: -43.973 flat angles C4'-P-C4' energy: -58.763 flat angles P-C4'-P energy: -25.724 tors. eta vs tors. theta energy: -70.437 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -827.803693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.803693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.603693 (E_RNA) where: Base-Base interactions energy: -468.150 where: short stacking energy: -200.784 Base-Backbone interact. energy: 2.055 local terms energy: -228.509031 where: bonds (distance) C4'-P energy: -37.182 bonds (distance) P-C4' energy: -43.308 flat angles C4'-P-C4' energy: -46.489 flat angles P-C4'-P energy: -46.279 tors. eta vs tors. theta energy: -55.251 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -802.705836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.705836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.505836 (E_RNA) where: Base-Base interactions energy: -458.136 where: short stacking energy: -194.480 Base-Backbone interact. energy: 1.542 local terms energy: -212.912171 where: bonds (distance) C4'-P energy: -39.214 bonds (distance) P-C4' energy: -42.791 flat angles C4'-P-C4' energy: -46.382 flat angles P-C4'-P energy: -34.660 tors. eta vs tors. theta energy: -49.865 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -756.864596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.864596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.864596 (E_RNA) where: Base-Base interactions energy: -415.748 where: short stacking energy: -173.578 Base-Backbone interact. energy: -1.453 local terms energy: -204.662912 where: bonds (distance) C4'-P energy: -44.996 bonds (distance) P-C4' energy: -45.702 flat angles C4'-P-C4' energy: -44.778 flat angles P-C4'-P energy: -35.412 tors. eta vs tors. theta energy: -33.775 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -766.588445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.588445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.788445 (E_RNA) where: Base-Base interactions energy: -438.025 where: short stacking energy: -178.686 Base-Backbone interact. energy: 3.158 local terms energy: -194.920904 where: bonds (distance) C4'-P energy: -40.581 bonds (distance) P-C4' energy: -47.476 flat angles C4'-P-C4' energy: -40.813 flat angles P-C4'-P energy: -29.908 tors. eta vs tors. theta energy: -36.143 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -655.090380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.090380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.090380 (E_RNA) where: Base-Base interactions energy: -361.030 where: short stacking energy: -163.550 Base-Backbone interact. energy: -0.287 local terms energy: -203.773268 where: bonds (distance) C4'-P energy: -47.239 bonds (distance) P-C4' energy: -44.292 flat angles C4'-P-C4' energy: -39.807 flat angles P-C4'-P energy: -34.592 tors. eta vs tors. theta energy: -37.844 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: 5 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -1088.339062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.339062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.539062 (E_RNA) where: Base-Base interactions energy: -665.378 where: short stacking energy: -287.568 Base-Backbone interact. energy: -0.453 local terms energy: -285.708237 where: bonds (distance) C4'-P energy: -48.940 bonds (distance) P-C4' energy: -50.033 flat angles C4'-P-C4' energy: -59.447 flat angles P-C4'-P energy: -48.046 tors. eta vs tors. theta energy: -79.242 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -1031.730774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.730774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.330774 (E_RNA) where: Base-Base interactions energy: -629.144 where: short stacking energy: -265.008 Base-Backbone interact. energy: 0.027 local terms energy: -271.213843 where: bonds (distance) C4'-P energy: -44.961 bonds (distance) P-C4' energy: -57.844 flat angles C4'-P-C4' energy: -56.038 flat angles P-C4'-P energy: -37.903 tors. eta vs tors. theta energy: -74.468 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -984.190695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.190695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.790695 (E_RNA) where: Base-Base interactions energy: -570.721 where: short stacking energy: -253.183 Base-Backbone interact. energy: 2.393 local terms energy: -284.462413 where: bonds (distance) C4'-P energy: -52.203 bonds (distance) P-C4' energy: -58.749 flat angles C4'-P-C4' energy: -59.345 flat angles P-C4'-P energy: -42.309 tors. eta vs tors. theta energy: -71.856 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -917.842600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.842600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.642600 (E_RNA) where: Base-Base interactions energy: -522.413 where: short stacking energy: -216.404 Base-Backbone interact. energy: -1.321 local terms energy: -260.909006 where: bonds (distance) C4'-P energy: -53.671 bonds (distance) P-C4' energy: -48.969 flat angles C4'-P-C4' energy: -58.664 flat angles P-C4'-P energy: -37.266 tors. eta vs tors. theta energy: -62.339 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -926.875370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.875370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.075370 (E_RNA) where: Base-Base interactions energy: -530.019 where: short stacking energy: -245.736 Base-Backbone interact. energy: -1.372 local terms energy: -258.684780 where: bonds (distance) C4'-P energy: -45.267 bonds (distance) P-C4' energy: -50.889 flat angles C4'-P-C4' energy: -53.990 flat angles P-C4'-P energy: -39.666 tors. eta vs tors. theta energy: -68.873 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -815.763103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.763103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.963103 (E_RNA) where: Base-Base interactions energy: -439.723 where: short stacking energy: -195.523 Base-Backbone interact. energy: -1.571 local terms energy: -237.669216 where: bonds (distance) C4'-P energy: -46.721 bonds (distance) P-C4' energy: -50.553 flat angles C4'-P-C4' energy: -59.774 flat angles P-C4'-P energy: -33.905 tors. eta vs tors. theta energy: -46.716 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -787.261024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.261024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.061024 (E_RNA) where: Base-Base interactions energy: -435.919 where: short stacking energy: -177.723 Base-Backbone interact. energy: -0.148 local terms energy: -217.994340 where: bonds (distance) C4'-P energy: -52.775 bonds (distance) P-C4' energy: -52.541 flat angles C4'-P-C4' energy: -42.224 flat angles P-C4'-P energy: -30.856 tors. eta vs tors. theta energy: -39.598 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -728.894300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.894300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.894300 (E_RNA) where: Base-Base interactions energy: -405.124 where: short stacking energy: -173.560 Base-Backbone interact. energy: -1.575 local terms energy: -196.195959 where: bonds (distance) C4'-P energy: -49.516 bonds (distance) P-C4' energy: -44.718 flat angles C4'-P-C4' energy: -38.997 flat angles P-C4'-P energy: -26.875 tors. eta vs tors. theta energy: -36.091 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -763.510143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.510143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.310143 (E_RNA) where: Base-Base interactions energy: -437.927 where: short stacking energy: -166.660 Base-Backbone interact. energy: -1.534 local terms energy: -190.849665 where: bonds (distance) C4'-P energy: -42.774 bonds (distance) P-C4' energy: -50.452 flat angles C4'-P-C4' energy: -42.653 flat angles P-C4'-P energy: -27.042 tors. eta vs tors. theta energy: -27.928 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -606.308060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.308060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.508060 (E_RNA) where: Base-Base interactions energy: -327.057 where: short stacking energy: -130.060 Base-Backbone interact. energy: -0.102 local terms energy: -187.349397 where: bonds (distance) C4'-P energy: -39.820 bonds (distance) P-C4' energy: -50.400 flat angles C4'-P-C4' energy: -41.641 flat angles P-C4'-P energy: -27.346 tors. eta vs tors. theta energy: -28.143 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: 5 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -1090.701162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.701162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.701162 (E_RNA) where: Base-Base interactions energy: -660.844 where: short stacking energy: -285.600 Base-Backbone interact. energy: -0.184 local terms energy: -294.673798 where: bonds (distance) C4'-P energy: -53.305 bonds (distance) P-C4' energy: -53.903 flat angles C4'-P-C4' energy: -60.777 flat angles P-C4'-P energy: -48.486 tors. eta vs tors. theta energy: -78.203 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -1034.247272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.247272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.247272 (E_RNA) where: Base-Base interactions energy: -638.680 where: short stacking energy: -261.881 Base-Backbone interact. energy: -0.959 local terms energy: -259.608230 where: bonds (distance) C4'-P energy: -59.421 bonds (distance) P-C4' energy: -40.997 flat angles C4'-P-C4' energy: -57.802 flat angles P-C4'-P energy: -34.342 tors. eta vs tors. theta energy: -67.047 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -982.678277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.678277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.678277 (E_RNA) where: Base-Base interactions energy: -583.878 where: short stacking energy: -246.341 Base-Backbone interact. energy: -1.526 local terms energy: -262.274973 where: bonds (distance) C4'-P energy: -43.210 bonds (distance) P-C4' energy: -56.134 flat angles C4'-P-C4' energy: -58.511 flat angles P-C4'-P energy: -38.282 tors. eta vs tors. theta energy: -66.139 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -929.320869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.320869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.320869 (E_RNA) where: Base-Base interactions energy: -526.517 where: short stacking energy: -227.073 Base-Backbone interact. energy: -0.757 local terms energy: -267.046456 where: bonds (distance) C4'-P energy: -50.445 bonds (distance) P-C4' energy: -53.469 flat angles C4'-P-C4' energy: -54.458 flat angles P-C4'-P energy: -42.999 tors. eta vs tors. theta energy: -65.675 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -896.905818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.905818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.105818 (E_RNA) where: Base-Base interactions energy: -510.561 where: short stacking energy: -226.560 Base-Backbone interact. energy: -1.089 local terms energy: -257.456157 where: bonds (distance) C4'-P energy: -44.792 bonds (distance) P-C4' energy: -51.260 flat angles C4'-P-C4' energy: -52.100 flat angles P-C4'-P energy: -45.111 tors. eta vs tors. theta energy: -64.193 Dist. restrs. and SS energy: -127.800 (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: 69 Temperature: 1.150000 Total energy: -815.454817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.454817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.654817 (E_RNA) where: Base-Base interactions energy: -465.747 where: short stacking energy: -209.223 Base-Backbone interact. energy: 2.474 local terms energy: -215.381773 where: bonds (distance) C4'-P energy: -45.916 bonds (distance) P-C4' energy: -46.157 flat angles C4'-P-C4' energy: -44.493 flat angles P-C4'-P energy: -27.827 tors. eta vs tors. theta energy: -50.989 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -805.815445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.815445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.015445 (E_RNA) where: Base-Base interactions energy: -439.235 where: short stacking energy: -184.285 Base-Backbone interact. energy: -0.665 local terms energy: -229.115930 where: bonds (distance) C4'-P energy: -50.114 bonds (distance) P-C4' energy: -47.764 flat angles C4'-P-C4' energy: -49.931 flat angles P-C4'-P energy: -26.712 tors. eta vs tors. theta energy: -54.595 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -774.705413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.705413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.505413 (E_RNA) where: Base-Base interactions energy: -439.877 where: short stacking energy: -184.096 Base-Backbone interact. energy: -1.440 local terms energy: -200.188579 where: bonds (distance) C4'-P energy: -39.775 bonds (distance) P-C4' energy: -38.501 flat angles C4'-P-C4' energy: -52.329 flat angles P-C4'-P energy: -31.504 tors. eta vs tors. theta energy: -38.079 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -730.798189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.798189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.398189 (E_RNA) where: Base-Base interactions energy: -417.441 where: short stacking energy: -171.300 Base-Backbone interact. energy: 1.199 local terms energy: -183.156845 where: bonds (distance) C4'-P energy: -27.190 bonds (distance) P-C4' energy: -48.383 flat angles C4'-P-C4' energy: -44.975 flat angles P-C4'-P energy: -24.652 tors. eta vs tors. theta energy: -37.957 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -564.423692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.423692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.223692 (E_RNA) where: Base-Base interactions energy: -293.038 where: short stacking energy: -139.966 Base-Backbone interact. energy: 1.194 local terms energy: -184.379395 where: bonds (distance) C4'-P energy: -40.628 bonds (distance) P-C4' energy: -46.683 flat angles C4'-P-C4' energy: -37.448 flat angles P-C4'-P energy: -31.754 tors. eta vs tors. theta energy: -27.867 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: 5 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -1074.508956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.508956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.708956 (E_RNA) where: Base-Base interactions energy: -658.878 where: short stacking energy: -286.271 Base-Backbone interact. energy: -0.618 local terms energy: -278.213382 where: bonds (distance) C4'-P energy: -42.395 bonds (distance) P-C4' energy: -52.673 flat angles C4'-P-C4' energy: -59.970 flat angles P-C4'-P energy: -44.087 tors. eta vs tors. theta energy: -79.089 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -1024.063903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.063903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.263903 (E_RNA) where: Base-Base interactions energy: -614.338 where: short stacking energy: -260.651 Base-Backbone interact. energy: -0.226 local terms energy: -272.699972 where: bonds (distance) C4'-P energy: -48.617 bonds (distance) P-C4' energy: -55.161 flat angles C4'-P-C4' energy: -64.106 flat angles P-C4'-P energy: -38.161 tors. eta vs tors. theta energy: -66.655 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -969.910006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.910006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.710006 (E_RNA) where: Base-Base interactions energy: -577.249 where: short stacking energy: -250.825 Base-Backbone interact. energy: -1.307 local terms energy: -258.153670 where: bonds (distance) C4'-P energy: -48.516 bonds (distance) P-C4' energy: -45.551 flat angles C4'-P-C4' energy: -56.884 flat angles P-C4'-P energy: -39.748 tors. eta vs tors. theta energy: -67.455 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -920.143461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.143461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.343461 (E_RNA) where: Base-Base interactions energy: -525.318 where: short stacking energy: -231.992 Base-Backbone interact. energy: 0.081 local terms energy: -258.106550 where: bonds (distance) C4'-P energy: -49.537 bonds (distance) P-C4' energy: -47.265 flat angles C4'-P-C4' energy: -55.744 flat angles P-C4'-P energy: -37.061 tors. eta vs tors. theta energy: -68.499 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -902.777202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.777202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.977202 (E_RNA) where: Base-Base interactions energy: -511.758 where: short stacking energy: -223.502 Base-Backbone interact. energy: -0.581 local terms energy: -253.637827 where: bonds (distance) C4'-P energy: -48.298 bonds (distance) P-C4' energy: -50.043 flat angles C4'-P-C4' energy: -55.994 flat angles P-C4'-P energy: -39.701 tors. eta vs tors. theta energy: -59.602 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -824.119659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.119659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.719659 (E_RNA) where: Base-Base interactions energy: -446.978 where: short stacking energy: -182.592 Base-Backbone interact. energy: 0.652 local terms energy: -246.392931 where: bonds (distance) C4'-P energy: -46.824 bonds (distance) P-C4' energy: -51.593 flat angles C4'-P-C4' energy: -62.063 flat angles P-C4'-P energy: -39.924 tors. eta vs tors. theta energy: -45.988 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -812.572949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.572949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.572949 (E_RNA) where: Base-Base interactions energy: -460.042 where: short stacking energy: -202.969 Base-Backbone interact. energy: -0.514 local terms energy: -217.016006 where: bonds (distance) C4'-P energy: -38.856 bonds (distance) P-C4' energy: -52.801 flat angles C4'-P-C4' energy: -50.583 flat angles P-C4'-P energy: -27.609 tors. eta vs tors. theta energy: -47.167 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -771.574431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.574431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.374431 (E_RNA) where: Base-Base interactions energy: -426.666 where: short stacking energy: -180.563 Base-Backbone interact. energy: -0.531 local terms energy: -211.176971 where: bonds (distance) C4'-P energy: -49.307 bonds (distance) P-C4' energy: -52.073 flat angles C4'-P-C4' energy: -31.875 flat angles P-C4'-P energy: -37.323 tors. eta vs tors. theta energy: -40.600 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -731.697841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.697841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.697841 (E_RNA) where: Base-Base interactions energy: -417.472 where: short stacking energy: -175.498 Base-Backbone interact. energy: -0.458 local terms energy: -178.767827 where: bonds (distance) C4'-P energy: -44.573 bonds (distance) P-C4' energy: -38.238 flat angles C4'-P-C4' energy: -37.451 flat angles P-C4'-P energy: -29.761 tors. eta vs tors. theta energy: -28.744 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -580.392114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.392114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.792114 (E_RNA) where: Base-Base interactions energy: -328.431 where: short stacking energy: -148.698 Base-Backbone interact. energy: -1.426 local terms energy: -156.934965 where: bonds (distance) C4'-P energy: -40.627 bonds (distance) P-C4' energy: -37.091 flat angles C4'-P-C4' energy: -32.424 flat angles P-C4'-P energy: -26.004 tors. eta vs tors. theta energy: -20.789 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: 5 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -1065.301472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.301472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.301472 (E_RNA) where: Base-Base interactions energy: -643.510 where: short stacking energy: -272.493 Base-Backbone interact. energy: 2.061 local terms energy: -288.851998 where: bonds (distance) C4'-P energy: -57.199 bonds (distance) P-C4' energy: -53.086 flat angles C4'-P-C4' energy: -61.313 flat angles P-C4'-P energy: -40.093 tors. eta vs tors. theta energy: -77.161 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -1016.669507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.669507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.869507 (E_RNA) where: Base-Base interactions energy: -611.293 where: short stacking energy: -260.269 Base-Backbone interact. energy: -0.576 local terms energy: -267.999669 where: bonds (distance) C4'-P energy: -50.635 bonds (distance) P-C4' energy: -50.406 flat angles C4'-P-C4' energy: -58.099 flat angles P-C4'-P energy: -37.089 tors. eta vs tors. theta energy: -71.772 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -965.121581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.121581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.321581 (E_RNA) where: Base-Base interactions energy: -557.798 where: short stacking energy: -249.950 Base-Backbone interact. energy: -0.910 local terms energy: -269.614209 where: bonds (distance) C4'-P energy: -50.209 bonds (distance) P-C4' energy: -53.690 flat angles C4'-P-C4' energy: -56.147 flat angles P-C4'-P energy: -38.981 tors. eta vs tors. theta energy: -70.588 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -923.633528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.633528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.033528 (E_RNA) where: Base-Base interactions energy: -530.172 where: short stacking energy: -226.556 Base-Backbone interact. energy: -2.210 local terms energy: -261.651234 where: bonds (distance) C4'-P energy: -46.564 bonds (distance) P-C4' energy: -56.998 flat angles C4'-P-C4' energy: -63.450 flat angles P-C4'-P energy: -37.545 tors. eta vs tors. theta energy: -57.095 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -911.354457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.354457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.754457 (E_RNA) where: Base-Base interactions energy: -528.234 where: short stacking energy: -246.233 Base-Backbone interact. energy: -0.473 local terms energy: -253.047896 where: bonds (distance) C4'-P energy: -51.538 bonds (distance) P-C4' energy: -46.949 flat angles C4'-P-C4' energy: -50.597 flat angles P-C4'-P energy: -30.318 tors. eta vs tors. theta energy: -73.646 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -810.673243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.673243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.673243 (E_RNA) where: Base-Base interactions energy: -447.819 where: short stacking energy: -192.170 Base-Backbone interact. energy: 0.278 local terms energy: -228.132186 where: bonds (distance) C4'-P energy: -44.693 bonds (distance) P-C4' energy: -52.707 flat angles C4'-P-C4' energy: -49.084 flat angles P-C4'-P energy: -34.536 tors. eta vs tors. theta energy: -47.113 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -798.047586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.047586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.047586 (E_RNA) where: Base-Base interactions energy: -456.473 where: short stacking energy: -196.273 Base-Backbone interact. energy: -0.499 local terms energy: -206.075825 where: bonds (distance) C4'-P energy: -32.851 bonds (distance) P-C4' energy: -49.707 flat angles C4'-P-C4' energy: -54.153 flat angles P-C4'-P energy: -24.411 tors. eta vs tors. theta energy: -44.953 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -773.456739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.456739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.256739 (E_RNA) where: Base-Base interactions energy: -429.822 where: short stacking energy: -179.498 Base-Backbone interact. energy: -0.496 local terms energy: -209.939343 where: bonds (distance) C4'-P energy: -39.045 bonds (distance) P-C4' energy: -50.722 flat angles C4'-P-C4' energy: -53.942 flat angles P-C4'-P energy: -26.996 tors. eta vs tors. theta energy: -39.235 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -733.867114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.867114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.667114 (E_RNA) where: Base-Base interactions energy: -406.581 where: short stacking energy: -174.934 Base-Backbone interact. energy: 1.513 local terms energy: -195.598563 where: bonds (distance) C4'-P energy: -49.607 bonds (distance) P-C4' energy: -41.057 flat angles C4'-P-C4' energy: -43.933 flat angles P-C4'-P energy: -21.402 tors. eta vs tors. theta energy: -39.600 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -585.918542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.918542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.118542 (E_RNA) where: Base-Base interactions energy: -302.040 where: short stacking energy: -129.539 Base-Backbone interact. energy: -0.259 local terms energy: -191.820073 where: bonds (distance) C4'-P energy: -43.515 bonds (distance) P-C4' energy: -59.315 flat angles C4'-P-C4' energy: -34.877 flat angles P-C4'-P energy: -30.452 tors. eta vs tors. theta energy: -23.662 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: 5 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -1073.387345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.387345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.587345 (E_RNA) where: Base-Base interactions energy: -650.421 where: short stacking energy: -282.189 Base-Backbone interact. energy: -0.384 local terms energy: -285.782909 where: bonds (distance) C4'-P energy: -56.803 bonds (distance) P-C4' energy: -41.424 flat angles C4'-P-C4' energy: -60.554 flat angles P-C4'-P energy: -47.409 tors. eta vs tors. theta energy: -79.593 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -1027.022141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.022141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.222141 (E_RNA) where: Base-Base interactions energy: -629.709 where: short stacking energy: -255.186 Base-Backbone interact. energy: -0.182 local terms energy: -260.331165 where: bonds (distance) C4'-P energy: -55.866 bonds (distance) P-C4' energy: -44.379 flat angles C4'-P-C4' energy: -60.332 flat angles P-C4'-P energy: -28.509 tors. eta vs tors. theta energy: -71.246 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -937.481449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.481449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.281449 (E_RNA) where: Base-Base interactions energy: -531.554 where: short stacking energy: -238.964 Base-Backbone interact. energy: -0.572 local terms energy: -272.155505 where: bonds (distance) C4'-P energy: -47.285 bonds (distance) P-C4' energy: -52.773 flat angles C4'-P-C4' energy: -63.747 flat angles P-C4'-P energy: -46.108 tors. eta vs tors. theta energy: -62.243 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -952.934922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.934922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.134922 (E_RNA) where: Base-Base interactions energy: -552.532 where: short stacking energy: -241.622 Base-Backbone interact. energy: 2.227 local terms energy: -265.829578 where: bonds (distance) C4'-P energy: -49.725 bonds (distance) P-C4' energy: -50.451 flat angles C4'-P-C4' energy: -57.402 flat angles P-C4'-P energy: -43.208 tors. eta vs tors. theta energy: -65.044 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -916.352101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.352101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.552101 (E_RNA) where: Base-Base interactions energy: -539.194 where: short stacking energy: -229.634 Base-Backbone interact. energy: 2.621 local terms energy: -242.978353 where: bonds (distance) C4'-P energy: -47.199 bonds (distance) P-C4' energy: -45.366 flat angles C4'-P-C4' energy: -51.055 flat angles P-C4'-P energy: -34.508 tors. eta vs tors. theta energy: -64.850 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -824.746255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.746255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.546255 (E_RNA) where: Base-Base interactions energy: -464.236 where: short stacking energy: -207.117 Base-Backbone interact. energy: 1.246 local terms energy: -228.557142 where: bonds (distance) C4'-P energy: -44.961 bonds (distance) P-C4' energy: -51.164 flat angles C4'-P-C4' energy: -61.055 flat angles P-C4'-P energy: -25.484 tors. eta vs tors. theta energy: -45.893 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -802.592115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.592115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.792115 (E_RNA) where: Base-Base interactions energy: -439.275 where: short stacking energy: -198.724 Base-Backbone interact. energy: -0.483 local terms energy: -226.033468 where: bonds (distance) C4'-P energy: -50.898 bonds (distance) P-C4' energy: -46.493 flat angles C4'-P-C4' energy: -52.476 flat angles P-C4'-P energy: -29.166 tors. eta vs tors. theta energy: -47.001 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -783.563852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.563852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.363852 (E_RNA) where: Base-Base interactions energy: -440.542 where: short stacking energy: -190.919 Base-Backbone interact. energy: -0.483 local terms energy: -209.338949 where: bonds (distance) C4'-P energy: -38.129 bonds (distance) P-C4' energy: -47.487 flat angles C4'-P-C4' energy: -47.337 flat angles P-C4'-P energy: -33.038 tors. eta vs tors. theta energy: -43.348 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -720.897652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.897652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.897652 (E_RNA) where: Base-Base interactions energy: -406.951 where: short stacking energy: -153.099 Base-Backbone interact. energy: 1.222 local terms energy: -180.168733 where: bonds (distance) C4'-P energy: -38.873 bonds (distance) P-C4' energy: -45.718 flat angles C4'-P-C4' energy: -48.056 flat angles P-C4'-P energy: -22.601 tors. eta vs tors. theta energy: -24.920 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -584.268634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.268634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.868634 (E_RNA) where: Base-Base interactions energy: -331.001 where: short stacking energy: -154.880 Base-Backbone interact. energy: -2.523 local terms energy: -164.344353 where: bonds (distance) C4'-P energy: -43.941 bonds (distance) P-C4' energy: -37.124 flat angles C4'-P-C4' energy: -30.668 flat angles P-C4'-P energy: -23.620 tors. eta vs tors. theta energy: -28.992 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: 5 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -1069.171885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.171885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.971885 (E_RNA) where: Base-Base interactions energy: -640.803 where: short stacking energy: -266.876 Base-Backbone interact. energy: -0.580 local terms energy: -294.588562 where: bonds (distance) C4'-P energy: -51.915 bonds (distance) P-C4' energy: -53.888 flat angles C4'-P-C4' energy: -61.938 flat angles P-C4'-P energy: -46.695 tors. eta vs tors. theta energy: -80.153 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -1024.314138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.314138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.314138 (E_RNA) where: Base-Base interactions energy: -621.479 where: short stacking energy: -250.548 Base-Backbone interact. energy: -0.808 local terms energy: -267.027002 where: bonds (distance) C4'-P energy: -51.486 bonds (distance) P-C4' energy: -51.205 flat angles C4'-P-C4' energy: -59.093 flat angles P-C4'-P energy: -36.440 tors. eta vs tors. theta energy: -68.803 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -934.975781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.975781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.975781 (E_RNA) where: Base-Base interactions energy: -536.720 where: short stacking energy: -241.376 Base-Backbone interact. energy: -0.766 local terms energy: -262.489548 where: bonds (distance) C4'-P energy: -49.885 bonds (distance) P-C4' energy: -58.064 flat angles C4'-P-C4' energy: -54.981 flat angles P-C4'-P energy: -36.867 tors. eta vs tors. theta energy: -62.692 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -934.998802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.998802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.998802 (E_RNA) where: Base-Base interactions energy: -545.353 where: short stacking energy: -230.794 Base-Backbone interact. energy: -1.171 local terms energy: -253.474985 where: bonds (distance) C4'-P energy: -48.920 bonds (distance) P-C4' energy: -50.502 flat angles C4'-P-C4' energy: -49.706 flat angles P-C4'-P energy: -36.996 tors. eta vs tors. theta energy: -67.351 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -913.748313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.748313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.748313 (E_RNA) where: Base-Base interactions energy: -521.341 where: short stacking energy: -229.602 Base-Backbone interact. energy: 2.476 local terms energy: -259.883598 where: bonds (distance) C4'-P energy: -47.035 bonds (distance) P-C4' energy: -48.689 flat angles C4'-P-C4' energy: -58.046 flat angles P-C4'-P energy: -32.374 tors. eta vs tors. theta energy: -73.740 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -814.781396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.781396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.781396 (E_RNA) where: Base-Base interactions energy: -461.885 where: short stacking energy: -199.946 Base-Backbone interact. energy: 3.249 local terms energy: -221.145384 where: bonds (distance) C4'-P energy: -40.702 bonds (distance) P-C4' energy: -47.310 flat angles C4'-P-C4' energy: -42.720 flat angles P-C4'-P energy: -40.359 tors. eta vs tors. theta energy: -50.055 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -837.319836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.319836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.519836 (E_RNA) where: Base-Base interactions energy: -480.252 where: short stacking energy: -205.281 Base-Backbone interact. energy: -0.814 local terms energy: -219.454259 where: bonds (distance) C4'-P energy: -35.346 bonds (distance) P-C4' energy: -49.901 flat angles C4'-P-C4' energy: -44.139 flat angles P-C4'-P energy: -39.802 tors. eta vs tors. theta energy: -50.266 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -790.691939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.691939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.691939 (E_RNA) where: Base-Base interactions energy: -447.631 where: short stacking energy: -181.123 Base-Backbone interact. energy: -1.054 local terms energy: -207.007005 where: bonds (distance) C4'-P energy: -40.232 bonds (distance) P-C4' energy: -39.223 flat angles C4'-P-C4' energy: -49.821 flat angles P-C4'-P energy: -40.376 tors. eta vs tors. theta energy: -37.355 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -741.866303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.866303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.866303 (E_RNA) where: Base-Base interactions energy: -396.977 where: short stacking energy: -163.726 Base-Backbone interact. energy: 1.042 local terms energy: -210.931061 where: bonds (distance) C4'-P energy: -45.960 bonds (distance) P-C4' energy: -44.319 flat angles C4'-P-C4' energy: -54.000 flat angles P-C4'-P energy: -28.519 tors. eta vs tors. theta energy: -38.133 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -585.240165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.240165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.440165 (E_RNA) where: Base-Base interactions energy: -305.346 where: short stacking energy: -146.704 Base-Backbone interact. energy: -0.881 local terms energy: -196.212305 where: bonds (distance) C4'-P energy: -50.010 bonds (distance) P-C4' energy: -46.592 flat angles C4'-P-C4' energy: -45.843 flat angles P-C4'-P energy: -22.671 tors. eta vs tors. theta energy: -31.097 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: 74 Temperature: 0.900000 Total energy: -1027.772607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.772607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.572607 (E_RNA) where: Base-Base interactions energy: -631.624 where: short stacking energy: -248.576 Base-Backbone interact. energy: -0.682 local terms energy: -262.266809 where: bonds (distance) C4'-P energy: -51.337 bonds (distance) P-C4' energy: -52.687 flat angles C4'-P-C4' energy: -58.244 flat angles P-C4'-P energy: -35.510 tors. eta vs tors. theta energy: -64.488 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -1056.894001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.894001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.094001 (E_RNA) where: Base-Base interactions energy: -646.639 where: short stacking energy: -266.072 Base-Backbone interact. energy: -0.440 local terms energy: -273.015157 where: bonds (distance) C4'-P energy: -49.783 bonds (distance) P-C4' energy: -50.641 flat angles C4'-P-C4' energy: -57.372 flat angles P-C4'-P energy: -49.390 tors. eta vs tors. theta energy: -65.829 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -948.797548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.797548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.797548 (E_RNA) where: Base-Base interactions energy: -560.431 where: short stacking energy: -242.808 Base-Backbone interact. energy: -0.269 local terms energy: -253.097680 where: bonds (distance) C4'-P energy: -47.829 bonds (distance) P-C4' energy: -53.440 flat angles C4'-P-C4' energy: -57.067 flat angles P-C4'-P energy: -33.379 tors. eta vs tors. theta energy: -61.383 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -932.570393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.570393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.570393 (E_RNA) where: Base-Base interactions energy: -531.532 where: short stacking energy: -248.506 Base-Backbone interact. energy: -0.758 local terms energy: -265.280545 where: bonds (distance) C4'-P energy: -50.086 bonds (distance) P-C4' energy: -51.715 flat angles C4'-P-C4' energy: -57.817 flat angles P-C4'-P energy: -39.453 tors. eta vs tors. theta energy: -66.209 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -901.172931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.172931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.772931 (E_RNA) where: Base-Base interactions energy: -521.905 where: short stacking energy: -231.877 Base-Backbone interact. energy: -0.884 local terms energy: -246.984357 where: bonds (distance) C4'-P energy: -41.829 bonds (distance) P-C4' energy: -40.490 flat angles C4'-P-C4' energy: -62.493 flat angles P-C4'-P energy: -33.966 tors. eta vs tors. theta energy: -68.205 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -824.886186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.886186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.686186 (E_RNA) where: Base-Base interactions energy: -489.516 where: short stacking energy: -203.820 Base-Backbone interact. energy: -0.789 local terms energy: -201.381125 where: bonds (distance) C4'-P energy: -43.437 bonds (distance) P-C4' energy: -39.742 flat angles C4'-P-C4' energy: -38.848 flat angles P-C4'-P energy: -35.732 tors. eta vs tors. theta energy: -43.622 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -838.199040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.199040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.199040 (E_RNA) where: Base-Base interactions energy: -491.121 where: short stacking energy: -220.644 Base-Backbone interact. energy: 2.127 local terms energy: -214.204865 where: bonds (distance) C4'-P energy: -37.425 bonds (distance) P-C4' energy: -40.473 flat angles C4'-P-C4' energy: -52.543 flat angles P-C4'-P energy: -31.235 tors. eta vs tors. theta energy: -52.529 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -776.794618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.794618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.194618 (E_RNA) where: Base-Base interactions energy: -426.039 where: short stacking energy: -180.567 Base-Backbone interact. energy: 1.528 local terms energy: -222.684267 where: bonds (distance) C4'-P energy: -45.157 bonds (distance) P-C4' energy: -50.711 flat angles C4'-P-C4' energy: -40.388 flat angles P-C4'-P energy: -36.376 tors. eta vs tors. theta energy: -50.052 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -759.024976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.024976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.024976 (E_RNA) where: Base-Base interactions energy: -420.730 where: short stacking energy: -160.945 Base-Backbone interact. energy: 0.586 local terms energy: -203.880664 where: bonds (distance) C4'-P energy: -48.080 bonds (distance) P-C4' energy: -28.937 flat angles C4'-P-C4' energy: -53.274 flat angles P-C4'-P energy: -32.420 tors. eta vs tors. theta energy: -41.170 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -572.047578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.047578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.447578 (E_RNA) where: Base-Base interactions energy: -307.015 where: short stacking energy: -124.179 Base-Backbone interact. energy: 1.530 local terms energy: -181.963504 where: bonds (distance) C4'-P energy: -47.187 bonds (distance) P-C4' energy: -35.423 flat angles C4'-P-C4' energy: -46.978 flat angles P-C4'-P energy: -27.594 tors. eta vs tors. theta energy: -24.781 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: 75 Temperature: 0.900000 Total energy: -1028.067132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.067132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.267132 (E_RNA) where: Base-Base interactions energy: -625.447 where: short stacking energy: -253.658 Base-Backbone interact. energy: -0.558 local terms energy: -265.261715 where: bonds (distance) C4'-P energy: -51.495 bonds (distance) P-C4' energy: -56.158 flat angles C4'-P-C4' energy: -50.427 flat angles P-C4'-P energy: -42.033 tors. eta vs tors. theta energy: -65.151 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -1068.960084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.960084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.960084 (E_RNA) where: Base-Base interactions energy: -674.295 where: short stacking energy: -290.575 Base-Backbone interact. energy: -0.810 local terms energy: -258.855295 where: bonds (distance) C4'-P energy: -43.982 bonds (distance) P-C4' energy: -43.762 flat angles C4'-P-C4' energy: -60.652 flat angles P-C4'-P energy: -36.390 tors. eta vs tors. theta energy: -74.070 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -965.209649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.209649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.209649 (E_RNA) where: Base-Base interactions energy: -560.738 where: short stacking energy: -251.775 Base-Backbone interact. energy: 1.160 local terms energy: -270.631315 where: bonds (distance) C4'-P energy: -41.901 bonds (distance) P-C4' energy: -57.649 flat angles C4'-P-C4' energy: -49.206 flat angles P-C4'-P energy: -46.262 tors. eta vs tors. theta energy: -75.613 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -954.960097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.960097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.960097 (E_RNA) where: Base-Base interactions energy: -560.164 where: short stacking energy: -243.765 Base-Backbone interact. energy: -0.595 local terms energy: -259.200544 where: bonds (distance) C4'-P energy: -51.112 bonds (distance) P-C4' energy: -47.268 flat angles C4'-P-C4' energy: -57.480 flat angles P-C4'-P energy: -34.567 tors. eta vs tors. theta energy: -68.774 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -905.170800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.170800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.370800 (E_RNA) where: Base-Base interactions energy: -530.365 where: short stacking energy: -236.644 Base-Backbone interact. energy: -0.699 local terms energy: -237.306907 where: bonds (distance) C4'-P energy: -48.018 bonds (distance) P-C4' energy: -39.531 flat angles C4'-P-C4' energy: -50.460 flat angles P-C4'-P energy: -32.766 tors. eta vs tors. theta energy: -66.531 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -832.109005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.109005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.309005 (E_RNA) where: Base-Base interactions energy: -469.277 where: short stacking energy: -209.254 Base-Backbone interact. energy: -0.925 local terms energy: -225.106558 where: bonds (distance) C4'-P energy: -32.564 bonds (distance) P-C4' energy: -46.339 flat angles C4'-P-C4' energy: -50.553 flat angles P-C4'-P energy: -42.744 tors. eta vs tors. theta energy: -52.907 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -802.974660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.974660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.774660 (E_RNA) where: Base-Base interactions energy: -456.404 where: short stacking energy: -192.600 Base-Backbone interact. energy: -0.450 local terms energy: -212.919905 where: bonds (distance) C4'-P energy: -47.546 bonds (distance) P-C4' energy: -37.053 flat angles C4'-P-C4' energy: -51.124 flat angles P-C4'-P energy: -28.566 tors. eta vs tors. theta energy: -48.632 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -803.927300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.927300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.927300 (E_RNA) where: Base-Base interactions energy: -458.299 where: short stacking energy: -184.154 Base-Backbone interact. energy: -1.708 local terms energy: -208.920058 where: bonds (distance) C4'-P energy: -42.823 bonds (distance) P-C4' energy: -38.903 flat angles C4'-P-C4' energy: -51.135 flat angles P-C4'-P energy: -34.070 tors. eta vs tors. theta energy: -41.989 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -772.674514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.674514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.874514 (E_RNA) where: Base-Base interactions energy: -439.281 where: short stacking energy: -180.796 Base-Backbone interact. energy: 1.026 local terms energy: -206.619283 where: bonds (distance) C4'-P energy: -30.502 bonds (distance) P-C4' energy: -57.521 flat angles C4'-P-C4' energy: -45.578 flat angles P-C4'-P energy: -34.694 tors. eta vs tors. theta energy: -38.326 Dist. restrs. and SS energy: -127.800 (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: 75 Temperature: 1.350000 Total energy: -605.462729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.462729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.462729 (E_RNA) where: Base-Base interactions energy: -342.889 where: short stacking energy: -148.196 Base-Backbone interact. energy: 0.005 local terms energy: -172.578698 where: bonds (distance) C4'-P energy: -32.847 bonds (distance) P-C4' energy: -42.864 flat angles C4'-P-C4' energy: -46.769 flat angles P-C4'-P energy: -20.100 tors. eta vs tors. theta energy: -29.998 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: 5 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -1085.367714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.367714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.167714 (E_RNA) where: Base-Base interactions energy: -657.318 where: short stacking energy: -291.238 Base-Backbone interact. energy: 0.256 local terms energy: -295.105831 where: bonds (distance) C4'-P energy: -46.226 bonds (distance) P-C4' energy: -54.932 flat angles C4'-P-C4' energy: -62.870 flat angles P-C4'-P energy: -50.919 tors. eta vs tors. theta energy: -80.159 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -984.265202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.265202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.465202 (E_RNA) where: Base-Base interactions energy: -599.246 where: short stacking energy: -240.146 Base-Backbone interact. energy: -0.773 local terms energy: -247.446673 where: bonds (distance) C4'-P energy: -47.847 bonds (distance) P-C4' energy: -52.349 flat angles C4'-P-C4' energy: -49.405 flat angles P-C4'-P energy: -39.098 tors. eta vs tors. theta energy: -58.748 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -943.928404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.928404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.128404 (E_RNA) where: Base-Base interactions energy: -540.040 where: short stacking energy: -245.115 Base-Backbone interact. energy: 2.327 local terms energy: -269.415925 where: bonds (distance) C4'-P energy: -50.445 bonds (distance) P-C4' energy: -49.711 flat angles C4'-P-C4' energy: -58.492 flat angles P-C4'-P energy: -35.568 tors. eta vs tors. theta energy: -75.200 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -944.395875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.395875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.595875 (E_RNA) where: Base-Base interactions energy: -568.308 where: short stacking energy: -239.035 Base-Backbone interact. energy: -1.094 local terms energy: -238.194667 where: bonds (distance) C4'-P energy: -44.714 bonds (distance) P-C4' energy: -51.951 flat angles C4'-P-C4' energy: -45.170 flat angles P-C4'-P energy: -33.761 tors. eta vs tors. theta energy: -62.599 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -908.460453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.460453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.460453 (E_RNA) where: Base-Base interactions energy: -525.800 where: short stacking energy: -243.708 Base-Backbone interact. energy: -0.819 local terms energy: -246.840898 where: bonds (distance) C4'-P energy: -48.306 bonds (distance) P-C4' energy: -48.443 flat angles C4'-P-C4' energy: -50.182 flat angles P-C4'-P energy: -36.042 tors. eta vs tors. theta energy: -63.868 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -835.437826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.437826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.637826 (E_RNA) where: Base-Base interactions energy: -467.508 where: short stacking energy: -202.888 Base-Backbone interact. energy: 1.266 local terms energy: -232.395997 where: bonds (distance) C4'-P energy: -48.981 bonds (distance) P-C4' energy: -43.216 flat angles C4'-P-C4' energy: -45.565 flat angles P-C4'-P energy: -40.137 tors. eta vs tors. theta energy: -54.496 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -813.233163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.233163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.633163 (E_RNA) where: Base-Base interactions energy: -451.163 where: short stacking energy: -193.029 Base-Backbone interact. energy: 0.619 local terms energy: -233.088977 where: bonds (distance) C4'-P energy: -51.206 bonds (distance) P-C4' energy: -49.212 flat angles C4'-P-C4' energy: -49.189 flat angles P-C4'-P energy: -31.420 tors. eta vs tors. theta energy: -52.063 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -780.437860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.437860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.437860 (E_RNA) where: Base-Base interactions energy: -438.872 where: short stacking energy: -192.132 Base-Backbone interact. energy: -1.034 local terms energy: -205.531756 where: bonds (distance) C4'-P energy: -42.391 bonds (distance) P-C4' energy: -48.215 flat angles C4'-P-C4' energy: -46.105 flat angles P-C4'-P energy: -30.748 tors. eta vs tors. theta energy: -38.073 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -754.715510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.715510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.915510 (E_RNA) where: Base-Base interactions energy: -420.663 where: short stacking energy: -168.309 Base-Backbone interact. energy: -0.578 local terms energy: -196.674362 where: bonds (distance) C4'-P energy: -45.083 bonds (distance) P-C4' energy: -46.502 flat angles C4'-P-C4' energy: -40.943 flat angles P-C4'-P energy: -31.091 tors. eta vs tors. theta energy: -33.056 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -573.322791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.322791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.922791 (E_RNA) where: Base-Base interactions energy: -294.946 where: short stacking energy: -133.032 Base-Backbone interact. energy: -0.573 local terms energy: -191.404120 where: bonds (distance) C4'-P energy: -44.300 bonds (distance) P-C4' energy: -45.198 flat angles C4'-P-C4' energy: -44.755 flat angles P-C4'-P energy: -31.727 tors. eta vs tors. theta energy: -25.424 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: 5 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -1080.536917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.536917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.536917 (E_RNA) where: Base-Base interactions energy: -652.694 where: short stacking energy: -266.084 Base-Backbone interact. energy: -1.263 local terms energy: -291.580425 where: bonds (distance) C4'-P energy: -56.144 bonds (distance) P-C4' energy: -55.682 flat angles C4'-P-C4' energy: -58.495 flat angles P-C4'-P energy: -45.616 tors. eta vs tors. theta energy: -75.643 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -1006.310878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.310878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.510878 (E_RNA) where: Base-Base interactions energy: -610.858 where: short stacking energy: -248.310 Base-Backbone interact. energy: 0.003 local terms energy: -258.655123 where: bonds (distance) C4'-P energy: -48.807 bonds (distance) P-C4' energy: -57.079 flat angles C4'-P-C4' energy: -56.554 flat angles P-C4'-P energy: -33.844 tors. eta vs tors. theta energy: -62.371 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -941.942931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.942931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.142931 (E_RNA) where: Base-Base interactions energy: -544.005 where: short stacking energy: -241.381 Base-Backbone interact. energy: -1.202 local terms energy: -259.936081 where: bonds (distance) C4'-P energy: -42.158 bonds (distance) P-C4' energy: -51.535 flat angles C4'-P-C4' energy: -52.089 flat angles P-C4'-P energy: -45.308 tors. eta vs tors. theta energy: -68.846 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -911.310270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.310270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.310270 (E_RNA) where: Base-Base interactions energy: -519.934 where: short stacking energy: -234.387 Base-Backbone interact. energy: -0.344 local terms energy: -256.031857 where: bonds (distance) C4'-P energy: -42.659 bonds (distance) P-C4' energy: -50.555 flat angles C4'-P-C4' energy: -54.112 flat angles P-C4'-P energy: -40.634 tors. eta vs tors. theta energy: -68.071 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -940.321447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.321447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.521447 (E_RNA) where: Base-Base interactions energy: -551.047 where: short stacking energy: -229.548 Base-Backbone interact. energy: -0.449 local terms energy: -252.025290 where: bonds (distance) C4'-P energy: -47.566 bonds (distance) P-C4' energy: -44.925 flat angles C4'-P-C4' energy: -58.779 flat angles P-C4'-P energy: -37.742 tors. eta vs tors. theta energy: -63.013 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -837.933982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.933982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.733982 (E_RNA) where: Base-Base interactions energy: -479.376 where: short stacking energy: -221.394 Base-Backbone interact. energy: 4.313 local terms energy: -229.671272 where: bonds (distance) C4'-P energy: -51.877 bonds (distance) P-C4' energy: -40.580 flat angles C4'-P-C4' energy: -51.150 flat angles P-C4'-P energy: -27.598 tors. eta vs tors. theta energy: -58.466 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -789.820849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.820849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.020849 (E_RNA) where: Base-Base interactions energy: -436.039 where: short stacking energy: -180.835 Base-Backbone interact. energy: -0.252 local terms energy: -216.730349 where: bonds (distance) C4'-P energy: -48.189 bonds (distance) P-C4' energy: -43.589 flat angles C4'-P-C4' energy: -56.549 flat angles P-C4'-P energy: -34.774 tors. eta vs tors. theta energy: -33.629 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -776.178062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.178062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.978062 (E_RNA) where: Base-Base interactions energy: -428.012 where: short stacking energy: -170.952 Base-Backbone interact. energy: 1.165 local terms energy: -216.130609 where: bonds (distance) C4'-P energy: -46.959 bonds (distance) P-C4' energy: -49.714 flat angles C4'-P-C4' energy: -48.761 flat angles P-C4'-P energy: -32.404 tors. eta vs tors. theta energy: -38.293 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -748.300195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.300195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.300195 (E_RNA) where: Base-Base interactions energy: -418.353 where: short stacking energy: -174.149 Base-Backbone interact. energy: 0.558 local terms energy: -195.505558 where: bonds (distance) C4'-P energy: -41.983 bonds (distance) P-C4' energy: -35.496 flat angles C4'-P-C4' energy: -48.265 flat angles P-C4'-P energy: -24.399 tors. eta vs tors. theta energy: -45.362 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -603.523756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.523756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.123756 (E_RNA) where: Base-Base interactions energy: -305.771 where: short stacking energy: -117.717 Base-Backbone interact. energy: -1.299 local terms energy: -192.054130 where: bonds (distance) C4'-P energy: -45.362 bonds (distance) P-C4' energy: -46.632 flat angles C4'-P-C4' energy: -44.736 flat angles P-C4'-P energy: -33.447 tors. eta vs tors. theta energy: -21.878 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: 5 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -1069.707504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.707504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.907504 (E_RNA) where: Base-Base interactions energy: -663.525 where: short stacking energy: -285.591 Base-Backbone interact. energy: -0.444 local terms energy: -268.939170 where: bonds (distance) C4'-P energy: -53.610 bonds (distance) P-C4' energy: -44.530 flat angles C4'-P-C4' energy: -55.790 flat angles P-C4'-P energy: -40.790 tors. eta vs tors. theta energy: -74.219 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -1004.455068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.455068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.255068 (E_RNA) where: Base-Base interactions energy: -601.553 where: short stacking energy: -236.466 Base-Backbone interact. energy: -0.665 local terms energy: -269.037498 where: bonds (distance) C4'-P energy: -52.580 bonds (distance) P-C4' energy: -54.433 flat angles C4'-P-C4' energy: -59.971 flat angles P-C4'-P energy: -39.161 tors. eta vs tors. theta energy: -62.893 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -919.133621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.133621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.133621 (E_RNA) where: Base-Base interactions energy: -525.305 where: short stacking energy: -242.268 Base-Backbone interact. energy: -0.845 local terms energy: -257.983601 where: bonds (distance) C4'-P energy: -39.076 bonds (distance) P-C4' energy: -52.217 flat angles C4'-P-C4' energy: -55.647 flat angles P-C4'-P energy: -37.282 tors. eta vs tors. theta energy: -73.761 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -928.037800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.037800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.037800 (E_RNA) where: Base-Base interactions energy: -541.406 where: short stacking energy: -243.936 Base-Backbone interact. energy: 1.752 local terms energy: -253.383074 where: bonds (distance) C4'-P energy: -37.454 bonds (distance) P-C4' energy: -51.922 flat angles C4'-P-C4' energy: -57.689 flat angles P-C4'-P energy: -41.277 tors. eta vs tors. theta energy: -65.041 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -951.145984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.145984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.145984 (E_RNA) where: Base-Base interactions energy: -551.815 where: short stacking energy: -230.689 Base-Backbone interact. energy: -0.781 local terms energy: -263.549397 where: bonds (distance) C4'-P energy: -51.281 bonds (distance) P-C4' energy: -45.907 flat angles C4'-P-C4' energy: -58.652 flat angles P-C4'-P energy: -47.555 tors. eta vs tors. theta energy: -60.155 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -834.903604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.903604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.903604 (E_RNA) where: Base-Base interactions energy: -467.878 where: short stacking energy: -197.028 Base-Backbone interact. energy: 5.275 local terms energy: -237.300533 where: bonds (distance) C4'-P energy: -47.857 bonds (distance) P-C4' energy: -49.764 flat angles C4'-P-C4' energy: -52.460 flat angles P-C4'-P energy: -41.029 tors. eta vs tors. theta energy: -46.190 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -800.910564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.910564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.910564 (E_RNA) where: Base-Base interactions energy: -443.206 where: short stacking energy: -185.228 Base-Backbone interact. energy: 1.142 local terms energy: -223.847289 where: bonds (distance) C4'-P energy: -42.330 bonds (distance) P-C4' energy: -51.236 flat angles C4'-P-C4' energy: -45.748 flat angles P-C4'-P energy: -34.838 tors. eta vs tors. theta energy: -49.694 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -778.744681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.744681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.944681 (E_RNA) where: Base-Base interactions energy: -433.683 where: short stacking energy: -171.223 Base-Backbone interact. energy: -0.053 local terms energy: -208.208679 where: bonds (distance) C4'-P energy: -43.965 bonds (distance) P-C4' energy: -47.021 flat angles C4'-P-C4' energy: -50.721 flat angles P-C4'-P energy: -23.728 tors. eta vs tors. theta energy: -42.774 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -773.858574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.858574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.858574 (E_RNA) where: Base-Base interactions energy: -432.984 where: short stacking energy: -178.980 Base-Backbone interact. energy: 0.705 local terms energy: -206.579824 where: bonds (distance) C4'-P energy: -38.408 bonds (distance) P-C4' energy: -43.609 flat angles C4'-P-C4' energy: -58.101 flat angles P-C4'-P energy: -23.609 tors. eta vs tors. theta energy: -42.854 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -608.031557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.031557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.231557 (E_RNA) where: Base-Base interactions energy: -343.807 where: short stacking energy: -162.989 Base-Backbone interact. energy: 1.093 local terms energy: -173.517542 where: bonds (distance) C4'-P energy: -36.096 bonds (distance) P-C4' energy: -45.024 flat angles C4'-P-C4' energy: -42.430 flat angles P-C4'-P energy: -20.457 tors. eta vs tors. theta energy: -29.511 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: 5 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -1054.030753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.030753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.230753 (E_RNA) where: Base-Base interactions energy: -653.502 where: short stacking energy: -270.985 Base-Backbone interact. energy: -1.582 local terms energy: -262.146895 where: bonds (distance) C4'-P energy: -45.450 bonds (distance) P-C4' energy: -53.993 flat angles C4'-P-C4' energy: -53.120 flat angles P-C4'-P energy: -39.146 tors. eta vs tors. theta energy: -70.439 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -1000.706738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.706738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.706738 (E_RNA) where: Base-Base interactions energy: -599.374 where: short stacking energy: -251.847 Base-Backbone interact. energy: -1.076 local terms energy: -265.256726 where: bonds (distance) C4'-P energy: -47.792 bonds (distance) P-C4' energy: -53.152 flat angles C4'-P-C4' energy: -55.207 flat angles P-C4'-P energy: -36.569 tors. eta vs tors. theta energy: -72.536 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -945.637765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.637765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.437765 (E_RNA) where: Base-Base interactions energy: -539.332 where: short stacking energy: -244.843 Base-Backbone interact. energy: -0.963 local terms energy: -272.142710 where: bonds (distance) C4'-P energy: -59.434 bonds (distance) P-C4' energy: -46.473 flat angles C4'-P-C4' energy: -55.856 flat angles P-C4'-P energy: -35.605 tors. eta vs tors. theta energy: -74.775 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -978.418895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.418895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.418895 (E_RNA) where: Base-Base interactions energy: -578.809 where: short stacking energy: -261.484 Base-Backbone interact. energy: 0.264 local terms energy: -264.874073 where: bonds (distance) C4'-P energy: -50.939 bonds (distance) P-C4' energy: -45.114 flat angles C4'-P-C4' energy: -60.147 flat angles P-C4'-P energy: -35.279 tors. eta vs tors. theta energy: -73.396 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -902.179373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.179373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.979373 (E_RNA) where: Base-Base interactions energy: -538.690 where: short stacking energy: -232.114 Base-Backbone interact. energy: 1.266 local terms energy: -231.555119 where: bonds (distance) C4'-P energy: -51.013 bonds (distance) P-C4' energy: -44.378 flat angles C4'-P-C4' energy: -49.818 flat angles P-C4'-P energy: -30.000 tors. eta vs tors. theta energy: -56.345 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -845.347591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.347591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.547591 (E_RNA) where: Base-Base interactions energy: -468.428 where: short stacking energy: -196.000 Base-Backbone interact. energy: -0.447 local terms energy: -239.672938 where: bonds (distance) C4'-P energy: -61.095 bonds (distance) P-C4' energy: -38.674 flat angles C4'-P-C4' energy: -53.543 flat angles P-C4'-P energy: -32.855 tors. eta vs tors. theta energy: -53.506 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -787.109561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.109561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.309561 (E_RNA) where: Base-Base interactions energy: -436.500 where: short stacking energy: -174.915 Base-Backbone interact. energy: 2.955 local terms energy: -216.764412 where: bonds (distance) C4'-P energy: -36.374 bonds (distance) P-C4' energy: -50.129 flat angles C4'-P-C4' energy: -39.385 flat angles P-C4'-P energy: -45.611 tors. eta vs tors. theta energy: -45.265 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -797.539314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.539314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.339314 (E_RNA) where: Base-Base interactions energy: -444.424 where: short stacking energy: -194.929 Base-Backbone interact. energy: -0.490 local terms energy: -219.425112 where: bonds (distance) C4'-P energy: -46.158 bonds (distance) P-C4' energy: -38.943 flat angles C4'-P-C4' energy: -51.447 flat angles P-C4'-P energy: -35.526 tors. eta vs tors. theta energy: -47.351 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -758.484309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.484309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.484309 (E_RNA) where: Base-Base interactions energy: -430.675 where: short stacking energy: -171.030 Base-Backbone interact. energy: 1.458 local terms energy: -194.266720 where: bonds (distance) C4'-P energy: -34.971 bonds (distance) P-C4' energy: -40.502 flat angles C4'-P-C4' energy: -42.583 flat angles P-C4'-P energy: -34.687 tors. eta vs tors. theta energy: -41.524 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -620.579237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.579237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.779237 (E_RNA) where: Base-Base interactions energy: -337.991 where: short stacking energy: -151.924 Base-Backbone interact. energy: 0.579 local terms energy: -182.366483 where: bonds (distance) C4'-P energy: -46.080 bonds (distance) P-C4' energy: -44.874 flat angles C4'-P-C4' energy: -35.309 flat angles P-C4'-P energy: -24.046 tors. eta vs tors. theta energy: -32.058 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: 5 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -1074.703145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.703145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.703145 (E_RNA) where: Base-Base interactions energy: -661.261 where: short stacking energy: -289.061 Base-Backbone interact. energy: -0.689 local terms energy: -277.752969 where: bonds (distance) C4'-P energy: -49.469 bonds (distance) P-C4' energy: -49.946 flat angles C4'-P-C4' energy: -57.474 flat angles P-C4'-P energy: -42.703 tors. eta vs tors. theta energy: -78.162 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -996.276939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.276939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.476939 (E_RNA) where: Base-Base interactions energy: -592.859 where: short stacking energy: -251.502 Base-Backbone interact. energy: -0.175 local terms energy: -266.443121 where: bonds (distance) C4'-P energy: -53.557 bonds (distance) P-C4' energy: -47.605 flat angles C4'-P-C4' energy: -48.134 flat angles P-C4'-P energy: -38.713 tors. eta vs tors. theta energy: -78.435 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -988.119396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.119396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.319396 (E_RNA) where: Base-Base interactions energy: -605.410 where: short stacking energy: -245.909 Base-Backbone interact. energy: -1.614 local terms energy: -244.294962 where: bonds (distance) C4'-P energy: -52.279 bonds (distance) P-C4' energy: -46.433 flat angles C4'-P-C4' energy: -51.058 flat angles P-C4'-P energy: -30.341 tors. eta vs tors. theta energy: -64.184 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -901.916009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.916009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.116009 (E_RNA) where: Base-Base interactions energy: -508.213 where: short stacking energy: -233.534 Base-Backbone interact. energy: -0.926 local terms energy: -255.976330 where: bonds (distance) C4'-P energy: -39.821 bonds (distance) P-C4' energy: -53.350 flat angles C4'-P-C4' energy: -48.156 flat angles P-C4'-P energy: -38.437 tors. eta vs tors. theta energy: -76.212 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -940.573821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.573821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.773821 (E_RNA) where: Base-Base interactions energy: -560.376 where: short stacking energy: -253.208 Base-Backbone interact. energy: -0.646 local terms energy: -242.752322 where: bonds (distance) C4'-P energy: -47.811 bonds (distance) P-C4' energy: -42.666 flat angles C4'-P-C4' energy: -48.755 flat angles P-C4'-P energy: -35.907 tors. eta vs tors. theta energy: -67.612 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -855.613305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.613305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.813305 (E_RNA) where: Base-Base interactions energy: -475.428 where: short stacking energy: -206.618 Base-Backbone interact. energy: -0.624 local terms energy: -242.760389 where: bonds (distance) C4'-P energy: -47.544 bonds (distance) P-C4' energy: -49.853 flat angles C4'-P-C4' energy: -56.522 flat angles P-C4'-P energy: -37.454 tors. eta vs tors. theta energy: -51.386 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -795.769001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.769001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.169001 (E_RNA) where: Base-Base interactions energy: -462.018 where: short stacking energy: -197.203 Base-Backbone interact. energy: 0.580 local terms energy: -204.731226 where: bonds (distance) C4'-P energy: -39.536 bonds (distance) P-C4' energy: -48.799 flat angles C4'-P-C4' energy: -48.828 flat angles P-C4'-P energy: -25.397 tors. eta vs tors. theta energy: -42.172 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -789.807609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.807609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.607609 (E_RNA) where: Base-Base interactions energy: -448.944 where: short stacking energy: -189.914 Base-Backbone interact. energy: 3.348 local terms energy: -211.011741 where: bonds (distance) C4'-P energy: -43.787 bonds (distance) P-C4' energy: -47.735 flat angles C4'-P-C4' energy: -50.184 flat angles P-C4'-P energy: -20.059 tors. eta vs tors. theta energy: -49.247 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -764.285744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.285744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.285744 (E_RNA) where: Base-Base interactions energy: -421.528 where: short stacking energy: -185.143 Base-Backbone interact. energy: -0.601 local terms energy: -207.157218 where: bonds (distance) C4'-P energy: -35.731 bonds (distance) P-C4' energy: -49.032 flat angles C4'-P-C4' energy: -49.391 flat angles P-C4'-P energy: -25.968 tors. eta vs tors. theta energy: -47.035 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -622.569783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.569783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.169783 (E_RNA) where: Base-Base interactions energy: -338.446 where: short stacking energy: -146.791 Base-Backbone interact. energy: 1.827 local terms energy: -181.550220 where: bonds (distance) C4'-P energy: -40.061 bonds (distance) P-C4' energy: -46.530 flat angles C4'-P-C4' energy: -45.683 flat angles P-C4'-P energy: -26.729 tors. eta vs tors. theta energy: -22.547 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: 5 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -1082.370758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.370758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.570758 (E_RNA) where: Base-Base interactions energy: -670.507 where: short stacking energy: -289.941 Base-Backbone interact. energy: -1.163 local terms energy: -273.901079 where: bonds (distance) C4'-P energy: -44.877 bonds (distance) P-C4' energy: -48.727 flat angles C4'-P-C4' energy: -57.525 flat angles P-C4'-P energy: -43.948 tors. eta vs tors. theta energy: -78.823 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -1012.332464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.332464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.932464 (E_RNA) where: Base-Base interactions energy: -624.287 where: short stacking energy: -244.041 Base-Backbone interact. energy: -0.362 local terms energy: -256.283359 where: bonds (distance) C4'-P energy: -44.104 bonds (distance) P-C4' energy: -52.072 flat angles C4'-P-C4' energy: -59.714 flat angles P-C4'-P energy: -38.831 tors. eta vs tors. theta energy: -61.563 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -994.255336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.255336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.455336 (E_RNA) where: Base-Base interactions energy: -604.390 where: short stacking energy: -258.229 Base-Backbone interact. energy: -0.202 local terms energy: -252.863722 where: bonds (distance) C4'-P energy: -39.051 bonds (distance) P-C4' energy: -54.959 flat angles C4'-P-C4' energy: -51.543 flat angles P-C4'-P energy: -33.571 tors. eta vs tors. theta energy: -73.740 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -929.516107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.516107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.716107 (E_RNA) where: Base-Base interactions energy: -531.568 where: short stacking energy: -245.557 Base-Backbone interact. energy: -0.181 local terms energy: -260.967384 where: bonds (distance) C4'-P energy: -51.260 bonds (distance) P-C4' energy: -51.383 flat angles C4'-P-C4' energy: -54.715 flat angles P-C4'-P energy: -39.336 tors. eta vs tors. theta energy: -64.273 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -891.762162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.762162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.762162 (E_RNA) where: Base-Base interactions energy: -514.265 where: short stacking energy: -230.073 Base-Backbone interact. energy: -0.801 local terms energy: -241.696879 where: bonds (distance) C4'-P energy: -38.618 bonds (distance) P-C4' energy: -50.701 flat angles C4'-P-C4' energy: -59.249 flat angles P-C4'-P energy: -29.284 tors. eta vs tors. theta energy: -63.845 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -845.407103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.407103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.607103 (E_RNA) where: Base-Base interactions energy: -480.648 where: short stacking energy: -217.063 Base-Backbone interact. energy: -0.409 local terms energy: -227.549275 where: bonds (distance) C4'-P energy: -49.359 bonds (distance) P-C4' energy: -37.440 flat angles C4'-P-C4' energy: -51.925 flat angles P-C4'-P energy: -31.593 tors. eta vs tors. theta energy: -57.233 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -794.820931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.820931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.620931 (E_RNA) where: Base-Base interactions energy: -457.545 where: short stacking energy: -198.659 Base-Backbone interact. energy: 2.497 local terms energy: -206.572968 where: bonds (distance) C4'-P energy: -33.353 bonds (distance) P-C4' energy: -44.080 flat angles C4'-P-C4' energy: -52.564 flat angles P-C4'-P energy: -26.100 tors. eta vs tors. theta energy: -50.476 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -796.983940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.983940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.983940 (E_RNA) where: Base-Base interactions energy: -452.831 where: short stacking energy: -179.406 Base-Backbone interact. energy: 2.328 local terms energy: -211.481160 where: bonds (distance) C4'-P energy: -50.067 bonds (distance) P-C4' energy: -37.963 flat angles C4'-P-C4' energy: -44.402 flat angles P-C4'-P energy: -36.371 tors. eta vs tors. theta energy: -42.677 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -775.663229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.663229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.463229 (E_RNA) where: Base-Base interactions energy: -445.509 where: short stacking energy: -181.344 Base-Backbone interact. energy: 0.917 local terms energy: -197.870723 where: bonds (distance) C4'-P energy: -46.912 bonds (distance) P-C4' energy: -35.455 flat angles C4'-P-C4' energy: -46.437 flat angles P-C4'-P energy: -30.499 tors. eta vs tors. theta energy: -38.568 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -643.960068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.960068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.960068 (E_RNA) where: Base-Base interactions energy: -337.040 where: short stacking energy: -142.284 Base-Backbone interact. energy: 1.477 local terms energy: -182.397766 where: bonds (distance) C4'-P energy: -47.135 bonds (distance) P-C4' energy: -39.815 flat angles C4'-P-C4' energy: -38.015 flat angles P-C4'-P energy: -31.746 tors. eta vs tors. theta energy: -25.687 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -1067.335596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.335596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.135596 (E_RNA) where: Base-Base interactions energy: -649.191 where: short stacking energy: -268.334 Base-Backbone interact. energy: -0.420 local terms energy: -284.524744 where: bonds (distance) C4'-P energy: -56.720 bonds (distance) P-C4' energy: -49.030 flat angles C4'-P-C4' energy: -60.372 flat angles P-C4'-P energy: -44.259 tors. eta vs tors. theta energy: -74.145 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -1018.666103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.666103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.666103 (E_RNA) where: Base-Base interactions energy: -624.908 where: short stacking energy: -255.390 Base-Backbone interact. energy: -0.472 local terms energy: -258.286862 where: bonds (distance) C4'-P energy: -54.767 bonds (distance) P-C4' energy: -50.232 flat angles C4'-P-C4' energy: -54.067 flat angles P-C4'-P energy: -36.120 tors. eta vs tors. theta energy: -63.100 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -983.092649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.092649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.292649 (E_RNA) where: Base-Base interactions energy: -565.686 where: short stacking energy: -251.388 Base-Backbone interact. energy: -0.026 local terms energy: -280.580923 where: bonds (distance) C4'-P energy: -45.589 bonds (distance) P-C4' energy: -51.628 flat angles C4'-P-C4' energy: -61.754 flat angles P-C4'-P energy: -42.887 tors. eta vs tors. theta energy: -78.723 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -975.412730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.412730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.612730 (E_RNA) where: Base-Base interactions energy: -580.166 where: short stacking energy: -232.711 Base-Backbone interact. energy: -0.031 local terms energy: -258.415698 where: bonds (distance) C4'-P energy: -51.927 bonds (distance) P-C4' energy: -44.989 flat angles C4'-P-C4' energy: -50.356 flat angles P-C4'-P energy: -42.313 tors. eta vs tors. theta energy: -68.831 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -869.016939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.016939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.816939 (E_RNA) where: Base-Base interactions energy: -502.056 where: short stacking energy: -234.343 Base-Backbone interact. energy: 1.700 local terms energy: -235.461321 where: bonds (distance) C4'-P energy: -47.059 bonds (distance) P-C4' energy: -46.566 flat angles C4'-P-C4' energy: -49.461 flat angles P-C4'-P energy: -29.850 tors. eta vs tors. theta energy: -62.526 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -864.040145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.040145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.040145 (E_RNA) where: Base-Base interactions energy: -482.132 where: short stacking energy: -210.536 Base-Backbone interact. energy: 1.851 local terms energy: -248.759302 where: bonds (distance) C4'-P energy: -56.355 bonds (distance) P-C4' energy: -40.892 flat angles C4'-P-C4' energy: -49.211 flat angles P-C4'-P energy: -41.996 tors. eta vs tors. theta energy: -60.305 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -825.146936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.146936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.346936 (E_RNA) where: Base-Base interactions energy: -465.840 where: short stacking energy: -209.057 Base-Backbone interact. energy: -1.033 local terms energy: -221.473591 where: bonds (distance) C4'-P energy: -43.427 bonds (distance) P-C4' energy: -43.203 flat angles C4'-P-C4' energy: -52.325 flat angles P-C4'-P energy: -35.682 tors. eta vs tors. theta energy: -46.836 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -785.408921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.408921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.408921 (E_RNA) where: Base-Base interactions energy: -445.830 where: short stacking energy: -189.530 Base-Backbone interact. energy: -0.596 local terms energy: -203.982825 where: bonds (distance) C4'-P energy: -42.299 bonds (distance) P-C4' energy: -47.723 flat angles C4'-P-C4' energy: -43.472 flat angles P-C4'-P energy: -27.728 tors. eta vs tors. theta energy: -42.761 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -776.833443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.833443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.833443 (E_RNA) where: Base-Base interactions energy: -451.055 where: short stacking energy: -182.363 Base-Backbone interact. energy: -0.776 local terms energy: -190.002216 where: bonds (distance) C4'-P energy: -21.078 bonds (distance) P-C4' energy: -46.730 flat angles C4'-P-C4' energy: -51.808 flat angles P-C4'-P energy: -30.015 tors. eta vs tors. theta energy: -40.372 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -673.761856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.761856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.961856 (E_RNA) where: Base-Base interactions energy: -371.558 where: short stacking energy: -145.673 Base-Backbone interact. energy: -0.160 local terms energy: -183.243685 where: bonds (distance) C4'-P energy: -46.498 bonds (distance) P-C4' energy: -40.382 flat angles C4'-P-C4' energy: -39.920 flat angles P-C4'-P energy: -25.144 tors. eta vs tors. theta energy: -31.300 Dist. restrs. and SS energy: -118.800 (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: 83 Temperature: 0.900000 Total energy: -1056.466288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.466288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.666288 (E_RNA) where: Base-Base interactions energy: -642.369 where: short stacking energy: -273.615 Base-Backbone interact. energy: 0.264 local terms energy: -277.561601 where: bonds (distance) C4'-P energy: -46.959 bonds (distance) P-C4' energy: -53.047 flat angles C4'-P-C4' energy: -58.139 flat angles P-C4'-P energy: -43.095 tors. eta vs tors. theta energy: -76.321 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -1015.504850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.504850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.504850 (E_RNA) where: Base-Base interactions energy: -611.129 where: short stacking energy: -276.667 Base-Backbone interact. energy: -0.079 local terms energy: -269.296890 where: bonds (distance) C4'-P energy: -55.517 bonds (distance) P-C4' energy: -48.813 flat angles C4'-P-C4' energy: -55.410 flat angles P-C4'-P energy: -37.908 tors. eta vs tors. theta energy: -71.649 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -985.147388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.147388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.347388 (E_RNA) where: Base-Base interactions energy: -589.366 where: short stacking energy: -239.279 Base-Backbone interact. energy: -1.090 local terms energy: -257.891257 where: bonds (distance) C4'-P energy: -49.749 bonds (distance) P-C4' energy: -52.523 flat angles C4'-P-C4' energy: -52.485 flat angles P-C4'-P energy: -36.887 tors. eta vs tors. theta energy: -66.248 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -982.114851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.114851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.114851 (E_RNA) where: Base-Base interactions energy: -590.289 where: short stacking energy: -242.810 Base-Backbone interact. energy: -0.141 local terms energy: -256.684650 where: bonds (distance) C4'-P energy: -59.697 bonds (distance) P-C4' energy: -44.899 flat angles C4'-P-C4' energy: -50.555 flat angles P-C4'-P energy: -35.649 tors. eta vs tors. theta energy: -65.884 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -914.787018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.787018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.387018 (E_RNA) where: Base-Base interactions energy: -526.104 where: short stacking energy: -203.204 Base-Backbone interact. energy: -1.502 local terms energy: -255.781282 where: bonds (distance) C4'-P energy: -54.924 bonds (distance) P-C4' energy: -52.480 flat angles C4'-P-C4' energy: -51.127 flat angles P-C4'-P energy: -32.771 tors. eta vs tors. theta energy: -64.479 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -853.266405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.266405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.466405 (E_RNA) where: Base-Base interactions energy: -490.002 where: short stacking energy: -206.762 Base-Backbone interact. energy: 0.151 local terms energy: -226.614777 where: bonds (distance) C4'-P energy: -30.350 bonds (distance) P-C4' energy: -57.574 flat angles C4'-P-C4' energy: -50.754 flat angles P-C4'-P energy: -33.331 tors. eta vs tors. theta energy: -54.606 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -828.391879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.391879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.591879 (E_RNA) where: Base-Base interactions energy: -481.944 where: short stacking energy: -199.168 Base-Backbone interact. energy: -1.359 local terms energy: -208.288201 where: bonds (distance) C4'-P energy: -36.623 bonds (distance) P-C4' energy: -46.747 flat angles C4'-P-C4' energy: -46.056 flat angles P-C4'-P energy: -27.970 tors. eta vs tors. theta energy: -50.893 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -797.245751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.245751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.245751 (E_RNA) where: Base-Base interactions energy: -450.215 where: short stacking energy: -183.258 Base-Backbone interact. energy: -1.387 local terms energy: -210.643723 where: bonds (distance) C4'-P energy: -44.429 bonds (distance) P-C4' energy: -41.383 flat angles C4'-P-C4' energy: -42.348 flat angles P-C4'-P energy: -34.401 tors. eta vs tors. theta energy: -48.082 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -741.517393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.517393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.717393 (E_RNA) where: Base-Base interactions energy: -413.644 where: short stacking energy: -156.966 Base-Backbone interact. energy: 0.948 local terms energy: -192.021761 where: bonds (distance) C4'-P energy: -44.618 bonds (distance) P-C4' energy: -35.250 flat angles C4'-P-C4' energy: -38.676 flat angles P-C4'-P energy: -29.290 tors. eta vs tors. theta energy: -44.187 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -722.666060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.666060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.466060 (E_RNA) where: Base-Base interactions energy: -387.612 where: short stacking energy: -157.395 Base-Backbone interact. energy: -1.465 local terms energy: -209.389481 where: bonds (distance) C4'-P energy: -47.060 bonds (distance) P-C4' energy: -45.034 flat angles C4'-P-C4' energy: -44.469 flat angles P-C4'-P energy: -30.850 tors. eta vs tors. theta energy: -41.975 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -1060.830275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.830275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.030275 (E_RNA) where: Base-Base interactions energy: -631.689 where: short stacking energy: -268.234 Base-Backbone interact. energy: -0.009 local terms energy: -292.331973 where: bonds (distance) C4'-P energy: -60.189 bonds (distance) P-C4' energy: -53.875 flat angles C4'-P-C4' energy: -60.291 flat angles P-C4'-P energy: -38.112 tors. eta vs tors. theta energy: -79.865 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -1005.322923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.322923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.522923 (E_RNA) where: Base-Base interactions energy: -589.906 where: short stacking energy: -268.079 Base-Backbone interact. energy: -0.330 local terms energy: -278.287183 where: bonds (distance) C4'-P energy: -51.194 bonds (distance) P-C4' energy: -48.899 flat angles C4'-P-C4' energy: -59.278 flat angles P-C4'-P energy: -48.023 tors. eta vs tors. theta energy: -70.894 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -1004.984600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.984600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.984600 (E_RNA) where: Base-Base interactions energy: -609.335 where: short stacking energy: -256.302 Base-Backbone interact. energy: 0.969 local terms energy: -261.618198 where: bonds (distance) C4'-P energy: -47.485 bonds (distance) P-C4' energy: -47.763 flat angles C4'-P-C4' energy: -55.684 flat angles P-C4'-P energy: -42.093 tors. eta vs tors. theta energy: -68.593 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -994.632144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.632144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.832144 (E_RNA) where: Base-Base interactions energy: -588.282 where: short stacking energy: -241.063 Base-Backbone interact. energy: -0.026 local terms energy: -269.524641 where: bonds (distance) C4'-P energy: -48.735 bonds (distance) P-C4' energy: -49.338 flat angles C4'-P-C4' energy: -61.709 flat angles P-C4'-P energy: -39.711 tors. eta vs tors. theta energy: -70.032 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -920.032281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.032281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.232281 (E_RNA) where: Base-Base interactions energy: -545.547 where: short stacking energy: -237.234 Base-Backbone interact. energy: 1.857 local terms energy: -239.542696 where: bonds (distance) C4'-P energy: -51.873 bonds (distance) P-C4' energy: -46.286 flat angles C4'-P-C4' energy: -53.483 flat angles P-C4'-P energy: -34.999 tors. eta vs tors. theta energy: -52.902 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -841.115505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.115505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.115505 (E_RNA) where: Base-Base interactions energy: -478.623 where: short stacking energy: -205.451 Base-Backbone interact. energy: -0.163 local terms energy: -227.328894 where: bonds (distance) C4'-P energy: -44.936 bonds (distance) P-C4' energy: -47.454 flat angles C4'-P-C4' energy: -48.867 flat angles P-C4'-P energy: -37.942 tors. eta vs tors. theta energy: -48.130 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -815.502154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.502154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.502154 (E_RNA) where: Base-Base interactions energy: -439.025 where: short stacking energy: -185.862 Base-Backbone interact. energy: 0.453 local terms energy: -241.930766 where: bonds (distance) C4'-P energy: -43.857 bonds (distance) P-C4' energy: -48.930 flat angles C4'-P-C4' energy: -50.456 flat angles P-C4'-P energy: -46.564 tors. eta vs tors. theta energy: -52.123 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -778.571930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.571930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.571930 (E_RNA) where: Base-Base interactions energy: -446.667 where: short stacking energy: -194.143 Base-Backbone interact. energy: -1.067 local terms energy: -195.837690 where: bonds (distance) C4'-P energy: -37.687 bonds (distance) P-C4' energy: -43.335 flat angles C4'-P-C4' energy: -52.751 flat angles P-C4'-P energy: -16.241 tors. eta vs tors. theta energy: -45.823 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -760.842706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.842706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.642706 (E_RNA) where: Base-Base interactions energy: -448.443 where: short stacking energy: -184.675 Base-Backbone interact. energy: 3.374 local terms energy: -182.573589 where: bonds (distance) C4'-P energy: -40.536 bonds (distance) P-C4' energy: -31.257 flat angles C4'-P-C4' energy: -45.113 flat angles P-C4'-P energy: -25.257 tors. eta vs tors. theta energy: -40.410 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -690.330121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.330121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.530121 (E_RNA) where: Base-Base interactions energy: -382.817 where: short stacking energy: -149.488 Base-Backbone interact. energy: -0.686 local terms energy: -179.026959 where: bonds (distance) C4'-P energy: -28.238 bonds (distance) P-C4' energy: -43.036 flat angles C4'-P-C4' energy: -42.901 flat angles P-C4'-P energy: -23.664 tors. eta vs tors. theta energy: -41.188 Dist. restrs. and SS energy: -127.800 (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: 85 Temperature: 0.900000 Total energy: -1043.777174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.777174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.977174 (E_RNA) where: Base-Base interactions energy: -623.227 where: short stacking energy: -269.022 Base-Backbone interact. energy: -0.910 local terms energy: -282.839817 where: bonds (distance) C4'-P energy: -56.061 bonds (distance) P-C4' energy: -55.766 flat angles C4'-P-C4' energy: -54.743 flat angles P-C4'-P energy: -43.811 tors. eta vs tors. theta energy: -72.459 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -997.232201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.232201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.232201 (E_RNA) where: Base-Base interactions energy: -603.440 where: short stacking energy: -245.195 Base-Backbone interact. energy: 2.023 local terms energy: -260.814502 where: bonds (distance) C4'-P energy: -53.189 bonds (distance) P-C4' energy: -52.046 flat angles C4'-P-C4' energy: -51.313 flat angles P-C4'-P energy: -41.186 tors. eta vs tors. theta energy: -63.080 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -984.128162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.128162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.328162 (E_RNA) where: Base-Base interactions energy: -586.669 where: short stacking energy: -239.423 Base-Backbone interact. energy: 1.373 local terms energy: -262.032394 where: bonds (distance) C4'-P energy: -47.847 bonds (distance) P-C4' energy: -52.319 flat angles C4'-P-C4' energy: -55.134 flat angles P-C4'-P energy: -33.918 tors. eta vs tors. theta energy: -72.814 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -970.720006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.720006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.920006 (E_RNA) where: Base-Base interactions energy: -578.059 where: short stacking energy: -236.923 Base-Backbone interact. energy: -0.711 local terms energy: -255.150421 where: bonds (distance) C4'-P energy: -54.773 bonds (distance) P-C4' energy: -43.826 flat angles C4'-P-C4' energy: -46.725 flat angles P-C4'-P energy: -41.794 tors. eta vs tors. theta energy: -68.032 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -932.475106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.475106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.475106 (E_RNA) where: Base-Base interactions energy: -542.203 where: short stacking energy: -228.350 Base-Backbone interact. energy: -0.357 local terms energy: -254.915269 where: bonds (distance) C4'-P energy: -40.931 bonds (distance) P-C4' energy: -51.220 flat angles C4'-P-C4' energy: -56.666 flat angles P-C4'-P energy: -35.912 tors. eta vs tors. theta energy: -70.187 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -844.571789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.571789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.171789 (E_RNA) where: Base-Base interactions energy: -478.104 where: short stacking energy: -202.972 Base-Backbone interact. energy: -0.477 local terms energy: -234.591300 where: bonds (distance) C4'-P energy: -44.441 bonds (distance) P-C4' energy: -51.983 flat angles C4'-P-C4' energy: -49.625 flat angles P-C4'-P energy: -34.145 tors. eta vs tors. theta energy: -54.397 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -848.672050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.672050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.272050 (E_RNA) where: Base-Base interactions energy: -476.987 where: short stacking energy: -205.824 Base-Backbone interact. energy: -1.798 local terms energy: -238.486442 where: bonds (distance) C4'-P energy: -44.632 bonds (distance) P-C4' energy: -48.567 flat angles C4'-P-C4' energy: -52.325 flat angles P-C4'-P energy: -37.243 tors. eta vs tors. theta energy: -55.720 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -756.641518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.641518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.841518 (E_RNA) where: Base-Base interactions energy: -432.033 where: short stacking energy: -187.467 Base-Backbone interact. energy: -1.347 local terms energy: -186.462037 where: bonds (distance) C4'-P energy: -34.803 bonds (distance) P-C4' energy: -32.939 flat angles C4'-P-C4' energy: -41.804 flat angles P-C4'-P energy: -34.899 tors. eta vs tors. theta energy: -42.017 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -765.551604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.551604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.551604 (E_RNA) where: Base-Base interactions energy: -453.200 where: short stacking energy: -174.894 Base-Backbone interact. energy: -0.877 local terms energy: -176.475388 where: bonds (distance) C4'-P energy: -27.962 bonds (distance) P-C4' energy: -40.522 flat angles C4'-P-C4' energy: -40.157 flat angles P-C4'-P energy: -32.766 tors. eta vs tors. theta energy: -35.068 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -717.773507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.773507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.773507 (E_RNA) where: Base-Base interactions energy: -399.922 where: short stacking energy: -158.652 Base-Backbone interact. energy: 2.995 local terms energy: -194.846753 where: bonds (distance) C4'-P energy: -39.603 bonds (distance) P-C4' energy: -45.452 flat angles C4'-P-C4' energy: -54.180 flat angles P-C4'-P energy: -24.014 tors. eta vs tors. theta energy: -31.596 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -1069.701295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.701295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.701295 (E_RNA) where: Base-Base interactions energy: -651.561 where: short stacking energy: -278.458 Base-Backbone interact. energy: -0.816 local terms energy: -282.324600 where: bonds (distance) C4'-P energy: -48.305 bonds (distance) P-C4' energy: -50.126 flat angles C4'-P-C4' energy: -62.797 flat angles P-C4'-P energy: -43.982 tors. eta vs tors. theta energy: -77.115 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -997.224841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.224841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.424841 (E_RNA) where: Base-Base interactions energy: -588.142 where: short stacking energy: -251.519 Base-Backbone interact. energy: 0.220 local terms energy: -272.502233 where: bonds (distance) C4'-P energy: -47.700 bonds (distance) P-C4' energy: -48.621 flat angles C4'-P-C4' energy: -56.449 flat angles P-C4'-P energy: -42.152 tors. eta vs tors. theta energy: -77.581 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -1003.190411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.190411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.390411 (E_RNA) where: Base-Base interactions energy: -611.066 where: short stacking energy: -264.594 Base-Backbone interact. energy: 1.276 local terms energy: -256.600155 where: bonds (distance) C4'-P energy: -51.712 bonds (distance) P-C4' energy: -41.204 flat angles C4'-P-C4' energy: -50.153 flat angles P-C4'-P energy: -37.544 tors. eta vs tors. theta energy: -75.987 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -965.257566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.257566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.057566 (E_RNA) where: Base-Base interactions energy: -558.997 where: short stacking energy: -236.723 Base-Backbone interact. energy: -0.943 local terms energy: -272.117076 where: bonds (distance) C4'-P energy: -49.245 bonds (distance) P-C4' energy: -52.509 flat angles C4'-P-C4' energy: -58.626 flat angles P-C4'-P energy: -39.154 tors. eta vs tors. theta energy: -72.584 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -908.757419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.757419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.957419 (E_RNA) where: Base-Base interactions energy: -523.350 where: short stacking energy: -209.732 Base-Backbone interact. energy: -0.918 local terms energy: -247.688960 where: bonds (distance) C4'-P energy: -47.467 bonds (distance) P-C4' energy: -44.876 flat angles C4'-P-C4' energy: -52.986 flat angles P-C4'-P energy: -35.526 tors. eta vs tors. theta energy: -66.834 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -841.995258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.995258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.995258 (E_RNA) where: Base-Base interactions energy: -476.198 where: short stacking energy: -226.049 Base-Backbone interact. energy: -1.250 local terms energy: -229.547422 where: bonds (distance) C4'-P energy: -45.388 bonds (distance) P-C4' energy: -53.189 flat angles C4'-P-C4' energy: -52.428 flat angles P-C4'-P energy: -22.867 tors. eta vs tors. theta energy: -55.675 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -832.615747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.615747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.615747 (E_RNA) where: Base-Base interactions energy: -480.379 where: short stacking energy: -211.273 Base-Backbone interact. energy: 0.414 local terms energy: -217.651115 where: bonds (distance) C4'-P energy: -33.841 bonds (distance) P-C4' energy: -51.957 flat angles C4'-P-C4' energy: -42.529 flat angles P-C4'-P energy: -35.552 tors. eta vs tors. theta energy: -53.772 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -779.279710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.279710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.079710 (E_RNA) where: Base-Base interactions energy: -455.379 where: short stacking energy: -197.294 Base-Backbone interact. energy: 1.198 local terms energy: -191.898376 where: bonds (distance) C4'-P energy: -40.201 bonds (distance) P-C4' energy: -42.680 flat angles C4'-P-C4' energy: -41.927 flat angles P-C4'-P energy: -27.767 tors. eta vs tors. theta energy: -39.323 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -782.189449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.189449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.589449 (E_RNA) where: Base-Base interactions energy: -440.538 where: short stacking energy: -192.432 Base-Backbone interact. energy: -0.762 local terms energy: -211.289262 where: bonds (distance) C4'-P energy: -40.103 bonds (distance) P-C4' energy: -43.780 flat angles C4'-P-C4' energy: -52.320 flat angles P-C4'-P energy: -31.264 tors. eta vs tors. theta energy: -43.822 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -725.692969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.692969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.492969 (E_RNA) where: Base-Base interactions energy: -393.829 where: short stacking energy: -160.706 Base-Backbone interact. energy: 0.365 local terms energy: -199.028930 where: bonds (distance) C4'-P energy: -51.900 bonds (distance) P-C4' energy: -47.046 flat angles C4'-P-C4' energy: -32.095 flat angles P-C4'-P energy: -31.118 tors. eta vs tors. theta energy: -36.871 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -1051.907115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.907115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.907115 (E_RNA) where: Base-Base interactions energy: -643.395 where: short stacking energy: -260.816 Base-Backbone interact. energy: -0.950 local terms energy: -272.562788 where: bonds (distance) C4'-P energy: -50.021 bonds (distance) P-C4' energy: -46.944 flat angles C4'-P-C4' energy: -58.681 flat angles P-C4'-P energy: -45.496 tors. eta vs tors. theta energy: -71.421 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -1027.022587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.022587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.822587 (E_RNA) where: Base-Base interactions energy: -612.937 where: short stacking energy: -259.817 Base-Backbone interact. energy: -0.704 local terms energy: -280.181698 where: bonds (distance) C4'-P energy: -47.797 bonds (distance) P-C4' energy: -59.830 flat angles C4'-P-C4' energy: -56.271 flat angles P-C4'-P energy: -42.113 tors. eta vs tors. theta energy: -74.171 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -1017.125733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.125733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.125733 (E_RNA) where: Base-Base interactions energy: -597.300 where: short stacking energy: -241.681 Base-Backbone interact. energy: 0.207 local terms energy: -285.033214 where: bonds (distance) C4'-P energy: -50.124 bonds (distance) P-C4' energy: -55.034 flat angles C4'-P-C4' energy: -57.501 flat angles P-C4'-P energy: -43.509 tors. eta vs tors. theta energy: -78.865 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -941.335421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.335421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.335421 (E_RNA) where: Base-Base interactions energy: -547.081 where: short stacking energy: -229.593 Base-Backbone interact. energy: -1.000 local terms energy: -258.255021 where: bonds (distance) C4'-P energy: -46.880 bonds (distance) P-C4' energy: -55.175 flat angles C4'-P-C4' energy: -55.477 flat angles P-C4'-P energy: -34.586 tors. eta vs tors. theta energy: -66.137 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -929.138787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.138787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.938787 (E_RNA) where: Base-Base interactions energy: -544.831 where: short stacking energy: -237.470 Base-Backbone interact. energy: -0.667 local terms energy: -250.440828 where: bonds (distance) C4'-P energy: -43.202 bonds (distance) P-C4' energy: -53.331 flat angles C4'-P-C4' energy: -54.820 flat angles P-C4'-P energy: -31.430 tors. eta vs tors. theta energy: -67.659 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -876.166271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.166271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.766271 (E_RNA) where: Base-Base interactions energy: -501.502 where: short stacking energy: -212.364 Base-Backbone interact. energy: -1.324 local terms energy: -241.940697 where: bonds (distance) C4'-P energy: -48.458 bonds (distance) P-C4' energy: -50.547 flat angles C4'-P-C4' energy: -50.978 flat angles P-C4'-P energy: -37.440 tors. eta vs tors. theta energy: -54.518 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -828.226180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.226180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.426180 (E_RNA) where: Base-Base interactions energy: -456.790 where: short stacking energy: -201.647 Base-Backbone interact. energy: 3.045 local terms energy: -237.681824 where: bonds (distance) C4'-P energy: -50.608 bonds (distance) P-C4' energy: -47.677 flat angles C4'-P-C4' energy: -47.652 flat angles P-C4'-P energy: -30.682 tors. eta vs tors. theta energy: -61.062 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -803.796265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.796265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.796265 (E_RNA) where: Base-Base interactions energy: -472.765 where: short stacking energy: -207.305 Base-Backbone interact. energy: 0.621 local terms energy: -205.652499 where: bonds (distance) C4'-P energy: -45.379 bonds (distance) P-C4' energy: -46.954 flat angles C4'-P-C4' energy: -33.807 flat angles P-C4'-P energy: -32.497 tors. eta vs tors. theta energy: -47.016 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -736.573248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.573248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.773248 (E_RNA) where: Base-Base interactions energy: -408.765 where: short stacking energy: -155.143 Base-Backbone interact. energy: 0.679 local terms energy: -191.687363 where: bonds (distance) C4'-P energy: -37.247 bonds (distance) P-C4' energy: -41.276 flat angles C4'-P-C4' energy: -52.491 flat angles P-C4'-P energy: -25.422 tors. eta vs tors. theta energy: -35.250 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -707.649331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.649331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.849331 (E_RNA) where: Base-Base interactions energy: -376.622 where: short stacking energy: -135.443 Base-Backbone interact. energy: -1.244 local terms energy: -192.984240 where: bonds (distance) C4'-P energy: -42.262 bonds (distance) P-C4' energy: -51.861 flat angles C4'-P-C4' energy: -38.669 flat angles P-C4'-P energy: -33.232 tors. eta vs tors. theta energy: -26.960 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -1050.533158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.533158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.733158 (E_RNA) where: Base-Base interactions energy: -647.779 where: short stacking energy: -280.449 Base-Backbone interact. energy: 0.093 local terms energy: -266.047239 where: bonds (distance) C4'-P energy: -42.777 bonds (distance) P-C4' energy: -50.596 flat angles C4'-P-C4' energy: -58.256 flat angles P-C4'-P energy: -40.466 tors. eta vs tors. theta energy: -73.953 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -1049.194820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.194820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.994820 (E_RNA) where: Base-Base interactions energy: -649.727 where: short stacking energy: -262.596 Base-Backbone interact. energy: -1.052 local terms energy: -265.215291 where: bonds (distance) C4'-P energy: -46.453 bonds (distance) P-C4' energy: -50.327 flat angles C4'-P-C4' energy: -58.625 flat angles P-C4'-P energy: -41.918 tors. eta vs tors. theta energy: -67.891 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -973.358533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.358533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.558533 (E_RNA) where: Base-Base interactions energy: -584.690 where: short stacking energy: -245.985 Base-Backbone interact. energy: -0.632 local terms energy: -251.236456 where: bonds (distance) C4'-P energy: -44.679 bonds (distance) P-C4' energy: -44.362 flat angles C4'-P-C4' energy: -60.678 flat angles P-C4'-P energy: -35.126 tors. eta vs tors. theta energy: -66.391 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -961.066880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.066880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.266880 (E_RNA) where: Base-Base interactions energy: -568.392 where: short stacking energy: -246.395 Base-Backbone interact. energy: -0.280 local terms energy: -255.594067 where: bonds (distance) C4'-P energy: -49.689 bonds (distance) P-C4' energy: -41.793 flat angles C4'-P-C4' energy: -51.083 flat angles P-C4'-P energy: -35.081 tors. eta vs tors. theta energy: -77.948 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -905.569135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.569135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.769135 (E_RNA) where: Base-Base interactions energy: -527.107 where: short stacking energy: -240.282 Base-Backbone interact. energy: -0.829 local terms energy: -240.833218 where: bonds (distance) C4'-P energy: -44.095 bonds (distance) P-C4' energy: -49.719 flat angles C4'-P-C4' energy: -48.177 flat angles P-C4'-P energy: -35.524 tors. eta vs tors. theta energy: -63.318 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -892.409954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.409954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.409954 (E_RNA) where: Base-Base interactions energy: -514.962 where: short stacking energy: -210.989 Base-Backbone interact. energy: -0.988 local terms energy: -241.459885 where: bonds (distance) C4'-P energy: -44.202 bonds (distance) P-C4' energy: -47.756 flat angles C4'-P-C4' energy: -52.404 flat angles P-C4'-P energy: -35.845 tors. eta vs tors. theta energy: -61.253 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -821.921263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.921263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.721263 (E_RNA) where: Base-Base interactions energy: -463.975 where: short stacking energy: -208.628 Base-Backbone interact. energy: -1.852 local terms energy: -222.894896 where: bonds (distance) C4'-P energy: -47.931 bonds (distance) P-C4' energy: -40.143 flat angles C4'-P-C4' energy: -53.825 flat angles P-C4'-P energy: -27.193 tors. eta vs tors. theta energy: -53.803 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -792.546013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.546013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.346013 (E_RNA) where: Base-Base interactions energy: -464.037 where: short stacking energy: -191.915 Base-Backbone interact. energy: -0.579 local terms energy: -194.730772 where: bonds (distance) C4'-P energy: -35.554 bonds (distance) P-C4' energy: -40.270 flat angles C4'-P-C4' energy: -46.947 flat angles P-C4'-P energy: -29.688 tors. eta vs tors. theta energy: -42.273 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -717.901765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.901765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.901765 (E_RNA) where: Base-Base interactions energy: -398.098 where: short stacking energy: -150.353 Base-Backbone interact. energy: 1.306 local terms energy: -186.109735 where: bonds (distance) C4'-P energy: -33.103 bonds (distance) P-C4' energy: -47.805 flat angles C4'-P-C4' energy: -37.224 flat angles P-C4'-P energy: -28.011 tors. eta vs tors. theta energy: -39.967 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -750.332666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.332666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.332666 (E_RNA) where: Base-Base interactions energy: -415.728 where: short stacking energy: -169.498 Base-Backbone interact. energy: -0.982 local terms energy: -198.622680 where: bonds (distance) C4'-P energy: -45.036 bonds (distance) P-C4' energy: -52.584 flat angles C4'-P-C4' energy: -47.268 flat angles P-C4'-P energy: -19.982 tors. eta vs tors. theta energy: -33.752 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -1043.475578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.475578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.675578 (E_RNA) where: Base-Base interactions energy: -621.309 where: short stacking energy: -281.131 Base-Backbone interact. energy: -0.768 local terms energy: -284.599073 where: bonds (distance) C4'-P energy: -53.624 bonds (distance) P-C4' energy: -54.532 flat angles C4'-P-C4' energy: -58.307 flat angles P-C4'-P energy: -37.983 tors. eta vs tors. theta energy: -80.154 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -1065.510098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.510098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.310098 (E_RNA) where: Base-Base interactions energy: -654.294 where: short stacking energy: -270.215 Base-Backbone interact. energy: -0.854 local terms energy: -277.162798 where: bonds (distance) C4'-P energy: -51.735 bonds (distance) P-C4' energy: -56.899 flat angles C4'-P-C4' energy: -54.418 flat angles P-C4'-P energy: -39.941 tors. eta vs tors. theta energy: -74.169 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -971.542286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.542286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.742286 (E_RNA) where: Base-Base interactions energy: -576.231 where: short stacking energy: -235.470 Base-Backbone interact. energy: -0.501 local terms energy: -258.010155 where: bonds (distance) C4'-P energy: -45.251 bonds (distance) P-C4' energy: -52.930 flat angles C4'-P-C4' energy: -56.320 flat angles P-C4'-P energy: -35.419 tors. eta vs tors. theta energy: -68.090 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -963.718696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.718696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.918696 (E_RNA) where: Base-Base interactions energy: -564.777 where: short stacking energy: -228.443 Base-Backbone interact. energy: -0.192 local terms energy: -261.949885 where: bonds (distance) C4'-P energy: -52.697 bonds (distance) P-C4' energy: -54.927 flat angles C4'-P-C4' energy: -51.917 flat angles P-C4'-P energy: -35.999 tors. eta vs tors. theta energy: -66.409 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -919.865493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.865493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.865493 (E_RNA) where: Base-Base interactions energy: -519.803 where: short stacking energy: -229.958 Base-Backbone interact. energy: 0.234 local terms energy: -265.296478 where: bonds (distance) C4'-P energy: -55.522 bonds (distance) P-C4' energy: -50.415 flat angles C4'-P-C4' energy: -55.523 flat angles P-C4'-P energy: -38.702 tors. eta vs tors. theta energy: -65.135 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -867.435809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.435809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.435809 (E_RNA) where: Base-Base interactions energy: -483.770 where: short stacking energy: -203.997 Base-Backbone interact. energy: -1.023 local terms energy: -247.642982 where: bonds (distance) C4'-P energy: -52.280 bonds (distance) P-C4' energy: -56.259 flat angles C4'-P-C4' energy: -50.824 flat angles P-C4'-P energy: -30.333 tors. eta vs tors. theta energy: -57.946 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -816.990627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.990627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.190627 (E_RNA) where: Base-Base interactions energy: -463.671 where: short stacking energy: -191.923 Base-Backbone interact. energy: -0.889 local terms energy: -215.630271 where: bonds (distance) C4'-P energy: -38.753 bonds (distance) P-C4' energy: -45.288 flat angles C4'-P-C4' energy: -48.354 flat angles P-C4'-P energy: -31.277 tors. eta vs tors. theta energy: -51.959 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -793.166801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.166801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.166801 (E_RNA) where: Base-Base interactions energy: -436.041 where: short stacking energy: -185.357 Base-Backbone interact. energy: 0.661 local terms energy: -222.786711 where: bonds (distance) C4'-P energy: -43.837 bonds (distance) P-C4' energy: -48.943 flat angles C4'-P-C4' energy: -52.713 flat angles P-C4'-P energy: -25.409 tors. eta vs tors. theta energy: -51.885 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -733.871058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.871058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.671058 (E_RNA) where: Base-Base interactions energy: -409.147 where: short stacking energy: -168.910 Base-Backbone interact. energy: 2.130 local terms energy: -193.653903 where: bonds (distance) C4'-P energy: -43.682 bonds (distance) P-C4' energy: -38.146 flat angles C4'-P-C4' energy: -38.748 flat angles P-C4'-P energy: -34.030 tors. eta vs tors. theta energy: -39.048 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -753.332651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.332651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.132651 (E_RNA) where: Base-Base interactions energy: -440.121 where: short stacking energy: -180.826 Base-Backbone interact. energy: 5.698 local terms energy: -185.709704 where: bonds (distance) C4'-P energy: -47.388 bonds (distance) P-C4' energy: -39.402 flat angles C4'-P-C4' energy: -43.714 flat angles P-C4'-P energy: -23.678 tors. eta vs tors. theta energy: -31.528 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -1078.179337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.179337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.379337 (E_RNA) where: Base-Base interactions energy: -660.196 where: short stacking energy: -266.589 Base-Backbone interact. energy: 0.738 local terms energy: -281.921812 where: bonds (distance) C4'-P energy: -59.803 bonds (distance) P-C4' energy: -50.533 flat angles C4'-P-C4' energy: -59.788 flat angles P-C4'-P energy: -34.360 tors. eta vs tors. theta energy: -77.438 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -1029.703910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.703910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.903910 (E_RNA) where: Base-Base interactions energy: -632.289 where: short stacking energy: -260.602 Base-Backbone interact. energy: -0.380 local terms energy: -260.235178 where: bonds (distance) C4'-P energy: -47.727 bonds (distance) P-C4' energy: -45.172 flat angles C4'-P-C4' energy: -56.127 flat angles P-C4'-P energy: -40.041 tors. eta vs tors. theta energy: -71.168 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -978.249393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.249393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.249393 (E_RNA) where: Base-Base interactions energy: -578.099 where: short stacking energy: -248.173 Base-Backbone interact. energy: -0.774 local terms energy: -264.376464 where: bonds (distance) C4'-P energy: -42.192 bonds (distance) P-C4' energy: -52.300 flat angles C4'-P-C4' energy: -54.200 flat angles P-C4'-P energy: -45.442 tors. eta vs tors. theta energy: -70.243 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -971.719998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.719998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.719998 (E_RNA) where: Base-Base interactions energy: -555.037 where: short stacking energy: -260.296 Base-Backbone interact. energy: 0.019 local terms energy: -281.702145 where: bonds (distance) C4'-P energy: -48.621 bonds (distance) P-C4' energy: -60.180 flat angles C4'-P-C4' energy: -60.816 flat angles P-C4'-P energy: -36.868 tors. eta vs tors. theta energy: -75.218 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -917.916159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.916159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.916159 (E_RNA) where: Base-Base interactions energy: -542.982 where: short stacking energy: -240.736 Base-Backbone interact. energy: -0.042 local terms energy: -239.892132 where: bonds (distance) C4'-P energy: -46.343 bonds (distance) P-C4' energy: -49.310 flat angles C4'-P-C4' energy: -56.333 flat angles P-C4'-P energy: -28.806 tors. eta vs tors. theta energy: -59.100 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -877.466049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.466049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.666049 (E_RNA) where: Base-Base interactions energy: -504.341 where: short stacking energy: -224.598 Base-Backbone interact. energy: -0.362 local terms energy: -235.963092 where: bonds (distance) C4'-P energy: -47.302 bonds (distance) P-C4' energy: -44.846 flat angles C4'-P-C4' energy: -47.623 flat angles P-C4'-P energy: -29.414 tors. eta vs tors. theta energy: -66.779 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -821.466339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.466339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.266339 (E_RNA) where: Base-Base interactions energy: -472.582 where: short stacking energy: -218.559 Base-Backbone interact. energy: -0.324 local terms energy: -215.360445 where: bonds (distance) C4'-P energy: -31.633 bonds (distance) P-C4' energy: -47.844 flat angles C4'-P-C4' energy: -42.852 flat angles P-C4'-P energy: -29.293 tors. eta vs tors. theta energy: -63.738 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -783.068737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.068737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.668737 (E_RNA) where: Base-Base interactions energy: -435.208 where: short stacking energy: -195.756 Base-Backbone interact. energy: 3.145 local terms energy: -219.606259 where: bonds (distance) C4'-P energy: -46.524 bonds (distance) P-C4' energy: -48.401 flat angles C4'-P-C4' energy: -57.968 flat angles P-C4'-P energy: -25.493 tors. eta vs tors. theta energy: -41.220 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -759.725480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.725480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.125480 (E_RNA) where: Base-Base interactions energy: -427.836 where: short stacking energy: -173.503 Base-Backbone interact. energy: -0.736 local terms energy: -201.553450 where: bonds (distance) C4'-P energy: -39.950 bonds (distance) P-C4' energy: -45.353 flat angles C4'-P-C4' energy: -44.247 flat angles P-C4'-P energy: -31.834 tors. eta vs tors. theta energy: -40.169 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -691.954638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.954638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.754638 (E_RNA) where: Base-Base interactions energy: -399.868 where: short stacking energy: -152.571 Base-Backbone interact. energy: 3.055 local terms energy: -161.941424 where: bonds (distance) C4'-P energy: -42.152 bonds (distance) P-C4' energy: -42.573 flat angles C4'-P-C4' energy: -31.987 flat angles P-C4'-P energy: -20.288 tors. eta vs tors. theta energy: -24.941 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -1084.890150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.890150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.090150 (E_RNA) where: Base-Base interactions energy: -665.248 where: short stacking energy: -275.756 Base-Backbone interact. energy: -0.883 local terms energy: -281.959116 where: bonds (distance) C4'-P energy: -48.031 bonds (distance) P-C4' energy: -51.994 flat angles C4'-P-C4' energy: -59.201 flat angles P-C4'-P energy: -44.331 tors. eta vs tors. theta energy: -78.402 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -1036.287492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.287492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.087492 (E_RNA) where: Base-Base interactions energy: -621.073 where: short stacking energy: -284.089 Base-Backbone interact. energy: -0.276 local terms energy: -281.737883 where: bonds (distance) C4'-P energy: -55.226 bonds (distance) P-C4' energy: -49.873 flat angles C4'-P-C4' energy: -58.600 flat angles P-C4'-P energy: -42.818 tors. eta vs tors. theta energy: -75.221 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -968.579571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.579571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.579571 (E_RNA) where: Base-Base interactions energy: -570.613 where: short stacking energy: -238.371 Base-Backbone interact. energy: -0.266 local terms energy: -262.700298 where: bonds (distance) C4'-P energy: -55.059 bonds (distance) P-C4' energy: -51.049 flat angles C4'-P-C4' energy: -55.722 flat angles P-C4'-P energy: -37.597 tors. eta vs tors. theta energy: -63.273 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -959.384716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.384716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.384716 (E_RNA) where: Base-Base interactions energy: -559.765 where: short stacking energy: -255.390 Base-Backbone interact. energy: 0.312 local terms energy: -264.931824 where: bonds (distance) C4'-P energy: -48.562 bonds (distance) P-C4' energy: -52.005 flat angles C4'-P-C4' energy: -51.219 flat angles P-C4'-P energy: -37.466 tors. eta vs tors. theta energy: -75.681 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -931.648489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.648489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.848489 (E_RNA) where: Base-Base interactions energy: -554.543 where: short stacking energy: -233.011 Base-Backbone interact. energy: -0.342 local terms energy: -239.963129 where: bonds (distance) C4'-P energy: -44.256 bonds (distance) P-C4' energy: -38.329 flat angles C4'-P-C4' energy: -56.518 flat angles P-C4'-P energy: -40.070 tors. eta vs tors. theta energy: -60.790 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -872.762154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.762154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.762154 (E_RNA) where: Base-Base interactions energy: -496.751 where: short stacking energy: -215.190 Base-Backbone interact. energy: -0.246 local terms energy: -240.765722 where: bonds (distance) C4'-P energy: -52.332 bonds (distance) P-C4' energy: -41.677 flat angles C4'-P-C4' energy: -51.618 flat angles P-C4'-P energy: -35.197 tors. eta vs tors. theta energy: -59.942 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -783.518372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.518372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.918372 (E_RNA) where: Base-Base interactions energy: -454.836 where: short stacking energy: -199.822 Base-Backbone interact. energy: -0.577 local terms energy: -198.505617 where: bonds (distance) C4'-P energy: -41.404 bonds (distance) P-C4' energy: -41.002 flat angles C4'-P-C4' energy: -46.028 flat angles P-C4'-P energy: -27.372 tors. eta vs tors. theta energy: -42.699 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -774.077858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.077858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.877858 (E_RNA) where: Base-Base interactions energy: -439.598 where: short stacking energy: -180.569 Base-Backbone interact. energy: -0.250 local terms energy: -201.029449 where: bonds (distance) C4'-P energy: -45.453 bonds (distance) P-C4' energy: -43.888 flat angles C4'-P-C4' energy: -43.413 flat angles P-C4'-P energy: -32.073 tors. eta vs tors. theta energy: -36.203 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -771.708170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.708170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.508170 (E_RNA) where: Base-Base interactions energy: -459.318 where: short stacking energy: -181.424 Base-Backbone interact. energy: 1.863 local terms energy: -181.053014 where: bonds (distance) C4'-P energy: -33.966 bonds (distance) P-C4' energy: -43.958 flat angles C4'-P-C4' energy: -42.555 flat angles P-C4'-P energy: -25.167 tors. eta vs tors. theta energy: -35.407 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -711.937078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.937078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.737078 (E_RNA) where: Base-Base interactions energy: -406.219 where: short stacking energy: -172.818 Base-Backbone interact. energy: 1.245 local terms energy: -182.763880 where: bonds (distance) C4'-P energy: -40.769 bonds (distance) P-C4' energy: -43.916 flat angles C4'-P-C4' energy: -31.434 flat angles P-C4'-P energy: -32.704 tors. eta vs tors. theta energy: -33.941 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -1069.714685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.714685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.914685 (E_RNA) where: Base-Base interactions energy: -653.338 where: short stacking energy: -272.889 Base-Backbone interact. energy: -0.017 local terms energy: -279.559299 where: bonds (distance) C4'-P energy: -49.848 bonds (distance) P-C4' energy: -55.792 flat angles C4'-P-C4' energy: -54.684 flat angles P-C4'-P energy: -39.955 tors. eta vs tors. theta energy: -79.281 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -1038.727683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.727683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.927683 (E_RNA) where: Base-Base interactions energy: -613.717 where: short stacking energy: -265.802 Base-Backbone interact. energy: -1.324 local terms energy: -286.886338 where: bonds (distance) C4'-P energy: -52.931 bonds (distance) P-C4' energy: -53.698 flat angles C4'-P-C4' energy: -60.669 flat angles P-C4'-P energy: -46.049 tors. eta vs tors. theta energy: -73.540 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -989.676956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.676956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.876956 (E_RNA) where: Base-Base interactions energy: -585.785 where: short stacking energy: -243.141 Base-Backbone interact. energy: 0.167 local terms energy: -267.258778 where: bonds (distance) C4'-P energy: -53.101 bonds (distance) P-C4' energy: -55.534 flat angles C4'-P-C4' energy: -52.491 flat angles P-C4'-P energy: -38.860 tors. eta vs tors. theta energy: -67.273 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -948.959453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.959453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.959453 (E_RNA) where: Base-Base interactions energy: -561.721 where: short stacking energy: -243.344 Base-Backbone interact. energy: 1.125 local terms energy: -253.363496 where: bonds (distance) C4'-P energy: -51.988 bonds (distance) P-C4' energy: -48.864 flat angles C4'-P-C4' energy: -58.337 flat angles P-C4'-P energy: -30.638 tors. eta vs tors. theta energy: -63.537 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -928.903569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.903569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.103569 (E_RNA) where: Base-Base interactions energy: -548.640 where: short stacking energy: -249.455 Base-Backbone interact. energy: 1.625 local terms energy: -245.088102 where: bonds (distance) C4'-P energy: -39.918 bonds (distance) P-C4' energy: -47.059 flat angles C4'-P-C4' energy: -54.818 flat angles P-C4'-P energy: -37.203 tors. eta vs tors. theta energy: -66.091 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -874.191052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.191052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.991052 (E_RNA) where: Base-Base interactions energy: -496.807 where: short stacking energy: -224.314 Base-Backbone interact. energy: 1.663 local terms energy: -245.847164 where: bonds (distance) C4'-P energy: -46.366 bonds (distance) P-C4' energy: -44.372 flat angles C4'-P-C4' energy: -55.176 flat angles P-C4'-P energy: -38.278 tors. eta vs tors. theta energy: -61.656 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -806.469478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.469478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.269478 (E_RNA) where: Base-Base interactions energy: -458.350 where: short stacking energy: -184.478 Base-Backbone interact. energy: -0.347 local terms energy: -214.572064 where: bonds (distance) C4'-P energy: -34.335 bonds (distance) P-C4' energy: -45.250 flat angles C4'-P-C4' energy: -55.488 flat angles P-C4'-P energy: -34.361 tors. eta vs tors. theta energy: -45.138 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -752.596436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.596436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.596436 (E_RNA) where: Base-Base interactions energy: -412.812 where: short stacking energy: -157.325 Base-Backbone interact. energy: -0.663 local terms energy: -204.120976 where: bonds (distance) C4'-P energy: -48.970 bonds (distance) P-C4' energy: -46.455 flat angles C4'-P-C4' energy: -51.763 flat angles P-C4'-P energy: -26.191 tors. eta vs tors. theta energy: -30.742 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -784.062344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.062344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.062344 (E_RNA) where: Base-Base interactions energy: -439.489 where: short stacking energy: -201.935 Base-Backbone interact. energy: -2.637 local terms energy: -206.936061 where: bonds (distance) C4'-P energy: -47.179 bonds (distance) P-C4' energy: -35.959 flat angles C4'-P-C4' energy: -42.059 flat angles P-C4'-P energy: -28.560 tors. eta vs tors. theta energy: -53.179 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -724.288208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.288208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.888208 (E_RNA) where: Base-Base interactions energy: -405.307 where: short stacking energy: -167.843 Base-Backbone interact. energy: 4.340 local terms energy: -191.921187 where: bonds (distance) C4'-P energy: -39.356 bonds (distance) P-C4' energy: -45.809 flat angles C4'-P-C4' energy: -39.598 flat angles P-C4'-P energy: -31.786 tors. eta vs tors. theta energy: -35.372 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -1080.645625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.645625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.845625 (E_RNA) where: Base-Base interactions energy: -660.042 where: short stacking energy: -258.417 Base-Backbone interact. energy: -0.514 local terms energy: -283.289345 where: bonds (distance) C4'-P energy: -55.696 bonds (distance) P-C4' energy: -54.142 flat angles C4'-P-C4' energy: -58.704 flat angles P-C4'-P energy: -33.588 tors. eta vs tors. theta energy: -81.160 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -1034.499399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.499399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.499399 (E_RNA) where: Base-Base interactions energy: -619.220 where: short stacking energy: -277.066 Base-Backbone interact. energy: -0.322 local terms energy: -279.956774 where: bonds (distance) C4'-P energy: -48.270 bonds (distance) P-C4' energy: -51.992 flat angles C4'-P-C4' energy: -56.774 flat angles P-C4'-P energy: -45.376 tors. eta vs tors. theta energy: -77.544 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -1005.390965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.390965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.390965 (E_RNA) where: Base-Base interactions energy: -605.916 where: short stacking energy: -262.586 Base-Backbone interact. energy: -0.200 local terms energy: -264.274770 where: bonds (distance) C4'-P energy: -58.982 bonds (distance) P-C4' energy: -43.703 flat angles C4'-P-C4' energy: -50.721 flat angles P-C4'-P energy: -33.042 tors. eta vs tors. theta energy: -77.827 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -947.435498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.435498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.435498 (E_RNA) where: Base-Base interactions energy: -542.410 where: short stacking energy: -246.212 Base-Backbone interact. energy: -0.353 local terms energy: -269.672551 where: bonds (distance) C4'-P energy: -44.910 bonds (distance) P-C4' energy: -55.824 flat angles C4'-P-C4' energy: -58.361 flat angles P-C4'-P energy: -39.510 tors. eta vs tors. theta energy: -71.067 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -921.303829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.303829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.303829 (E_RNA) where: Base-Base interactions energy: -545.229 where: short stacking energy: -226.184 Base-Backbone interact. energy: -0.282 local terms energy: -240.792620 where: bonds (distance) C4'-P energy: -49.978 bonds (distance) P-C4' energy: -42.095 flat angles C4'-P-C4' energy: -49.632 flat angles P-C4'-P energy: -40.098 tors. eta vs tors. theta energy: -58.989 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -860.618408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.618408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.818408 (E_RNA) where: Base-Base interactions energy: -486.712 where: short stacking energy: -211.423 Base-Backbone interact. energy: -0.864 local terms energy: -236.242425 where: bonds (distance) C4'-P energy: -44.809 bonds (distance) P-C4' energy: -42.943 flat angles C4'-P-C4' energy: -58.552 flat angles P-C4'-P energy: -31.941 tors. eta vs tors. theta energy: -57.997 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -813.309844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.309844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.309844 (E_RNA) where: Base-Base interactions energy: -468.574 where: short stacking energy: -203.805 Base-Backbone interact. energy: 2.344 local terms energy: -212.079546 where: bonds (distance) C4'-P energy: -48.730 bonds (distance) P-C4' energy: -37.718 flat angles C4'-P-C4' energy: -49.794 flat angles P-C4'-P energy: -29.110 tors. eta vs tors. theta energy: -46.727 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -795.588446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.588446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.588446 (E_RNA) where: Base-Base interactions energy: -432.809 where: short stacking energy: -195.597 Base-Backbone interact. energy: -0.403 local terms energy: -227.376261 where: bonds (distance) C4'-P energy: -39.463 bonds (distance) P-C4' energy: -47.209 flat angles C4'-P-C4' energy: -49.110 flat angles P-C4'-P energy: -30.727 tors. eta vs tors. theta energy: -60.868 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -746.843478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.843478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.843478 (E_RNA) where: Base-Base interactions energy: -420.942 where: short stacking energy: -179.782 Base-Backbone interact. energy: -0.720 local terms energy: -190.181123 where: bonds (distance) C4'-P energy: -35.908 bonds (distance) P-C4' energy: -48.102 flat angles C4'-P-C4' energy: -39.617 flat angles P-C4'-P energy: -27.455 tors. eta vs tors. theta energy: -39.099 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -727.297530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.297530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.097530 (E_RNA) where: Base-Base interactions energy: -405.843 where: short stacking energy: -161.567 Base-Backbone interact. energy: -1.129 local terms energy: -187.125430 where: bonds (distance) C4'-P energy: -44.794 bonds (distance) P-C4' energy: -39.671 flat angles C4'-P-C4' energy: -42.035 flat angles P-C4'-P energy: -33.530 tors. eta vs tors. theta energy: -27.096 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -1049.780613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.780613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.780613 (E_RNA) where: Base-Base interactions energy: -627.749 where: short stacking energy: -260.118 Base-Backbone interact. energy: -0.594 local terms energy: -286.437289 where: bonds (distance) C4'-P energy: -52.041 bonds (distance) P-C4' energy: -56.488 flat angles C4'-P-C4' energy: -59.238 flat angles P-C4'-P energy: -43.318 tors. eta vs tors. theta energy: -75.353 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -1046.900423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.900423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.900423 (E_RNA) where: Base-Base interactions energy: -638.762 where: short stacking energy: -275.580 Base-Backbone interact. energy: -2.264 local terms energy: -270.874645 where: bonds (distance) C4'-P energy: -48.458 bonds (distance) P-C4' energy: -52.781 flat angles C4'-P-C4' energy: -59.762 flat angles P-C4'-P energy: -37.540 tors. eta vs tors. theta energy: -72.333 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -995.661886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.661886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.861886 (E_RNA) where: Base-Base interactions energy: -587.636 where: short stacking energy: -245.581 Base-Backbone interact. energy: 2.460 local terms energy: -273.686305 where: bonds (distance) C4'-P energy: -55.616 bonds (distance) P-C4' energy: -52.626 flat angles C4'-P-C4' energy: -52.371 flat angles P-C4'-P energy: -38.973 tors. eta vs tors. theta energy: -74.101 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -938.739289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.739289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.739289 (E_RNA) where: Base-Base interactions energy: -541.719 where: short stacking energy: -241.341 Base-Backbone interact. energy: -0.739 local terms energy: -261.280526 where: bonds (distance) C4'-P energy: -47.409 bonds (distance) P-C4' energy: -39.424 flat angles C4'-P-C4' energy: -59.361 flat angles P-C4'-P energy: -46.162 tors. eta vs tors. theta energy: -68.925 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -917.568753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.568753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.568753 (E_RNA) where: Base-Base interactions energy: -533.234 where: short stacking energy: -235.081 Base-Backbone interact. energy: -0.644 local terms energy: -248.691008 where: bonds (distance) C4'-P energy: -49.917 bonds (distance) P-C4' energy: -46.204 flat angles C4'-P-C4' energy: -55.833 flat angles P-C4'-P energy: -33.406 tors. eta vs tors. theta energy: -63.331 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -846.693868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.693868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.893868 (E_RNA) where: Base-Base interactions energy: -469.001 where: short stacking energy: -199.325 Base-Backbone interact. energy: -0.933 local terms energy: -239.959516 where: bonds (distance) C4'-P energy: -51.978 bonds (distance) P-C4' energy: -58.831 flat angles C4'-P-C4' energy: -56.371 flat angles P-C4'-P energy: -26.212 tors. eta vs tors. theta energy: -46.568 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -813.128232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.128232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.328232 (E_RNA) where: Base-Base interactions energy: -464.209 where: short stacking energy: -203.909 Base-Backbone interact. energy: -0.480 local terms energy: -211.639741 where: bonds (distance) C4'-P energy: -31.602 bonds (distance) P-C4' energy: -46.006 flat angles C4'-P-C4' energy: -55.394 flat angles P-C4'-P energy: -24.186 tors. eta vs tors. theta energy: -54.452 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -780.740279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.740279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.740279 (E_RNA) where: Base-Base interactions energy: -447.047 where: short stacking energy: -197.097 Base-Backbone interact. energy: -1.293 local terms energy: -197.400131 where: bonds (distance) C4'-P energy: -31.054 bonds (distance) P-C4' energy: -41.541 flat angles C4'-P-C4' energy: -56.862 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: -44.656 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -754.767385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.767385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.167385 (E_RNA) where: Base-Base interactions energy: -430.502 where: short stacking energy: -163.979 Base-Backbone interact. energy: -0.200 local terms energy: -194.465214 where: bonds (distance) C4'-P energy: -35.432 bonds (distance) P-C4' energy: -48.486 flat angles C4'-P-C4' energy: -48.858 flat angles P-C4'-P energy: -31.032 tors. eta vs tors. theta energy: -30.657 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -739.379141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.379141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.979141 (E_RNA) where: Base-Base interactions energy: -413.036 where: short stacking energy: -177.127 Base-Backbone interact. energy: 0.910 local terms energy: -195.853631 where: bonds (distance) C4'-P energy: -47.492 bonds (distance) P-C4' energy: -37.195 flat angles C4'-P-C4' energy: -51.936 flat angles P-C4'-P energy: -22.242 tors. eta vs tors. theta energy: -36.988 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -1051.405309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.405309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.605309 (E_RNA) where: Base-Base interactions energy: -642.733 where: short stacking energy: -275.814 Base-Backbone interact. energy: -0.576 local terms energy: -271.297028 where: bonds (distance) C4'-P energy: -46.763 bonds (distance) P-C4' energy: -55.201 flat angles C4'-P-C4' energy: -57.301 flat angles P-C4'-P energy: -35.139 tors. eta vs tors. theta energy: -76.893 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -1045.688402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.688402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.888402 (E_RNA) where: Base-Base interactions energy: -650.483 where: short stacking energy: -263.044 Base-Backbone interact. energy: -0.408 local terms energy: -257.997508 where: bonds (distance) C4'-P energy: -53.742 bonds (distance) P-C4' energy: -41.633 flat angles C4'-P-C4' energy: -51.401 flat angles P-C4'-P energy: -40.169 tors. eta vs tors. theta energy: -71.052 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -1015.792841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.792841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.792841 (E_RNA) where: Base-Base interactions energy: -609.913 where: short stacking energy: -263.724 Base-Backbone interact. energy: 0.785 local terms energy: -271.664276 where: bonds (distance) C4'-P energy: -46.628 bonds (distance) P-C4' energy: -53.968 flat angles C4'-P-C4' energy: -55.872 flat angles P-C4'-P energy: -41.084 tors. eta vs tors. theta energy: -74.114 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -935.824057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.824057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.024057 (E_RNA) where: Base-Base interactions energy: -521.801 where: short stacking energy: -236.887 Base-Backbone interact. energy: -0.741 local terms energy: -276.482313 where: bonds (distance) C4'-P energy: -58.341 bonds (distance) P-C4' energy: -55.535 flat angles C4'-P-C4' energy: -57.950 flat angles P-C4'-P energy: -35.466 tors. eta vs tors. theta energy: -69.191 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -928.355197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.355197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.155197 (E_RNA) where: Base-Base interactions energy: -535.516 where: short stacking energy: -244.553 Base-Backbone interact. energy: -0.458 local terms energy: -259.181262 where: bonds (distance) C4'-P energy: -53.983 bonds (distance) P-C4' energy: -50.037 flat angles C4'-P-C4' energy: -58.934 flat angles P-C4'-P energy: -31.854 tors. eta vs tors. theta energy: -64.374 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -878.253489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.253489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.453489 (E_RNA) where: Base-Base interactions energy: -510.775 where: short stacking energy: -230.076 Base-Backbone interact. energy: 2.589 local terms energy: -233.267642 where: bonds (distance) C4'-P energy: -53.363 bonds (distance) P-C4' energy: -49.431 flat angles C4'-P-C4' energy: -47.482 flat angles P-C4'-P energy: -24.083 tors. eta vs tors. theta energy: -58.909 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -802.198497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.198497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.998497 (E_RNA) where: Base-Base interactions energy: -453.050 where: short stacking energy: -177.130 Base-Backbone interact. energy: -0.783 local terms energy: -215.165564 where: bonds (distance) C4'-P energy: -44.193 bonds (distance) P-C4' energy: -48.258 flat angles C4'-P-C4' energy: -48.635 flat angles P-C4'-P energy: -27.626 tors. eta vs tors. theta energy: -46.453 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -792.490765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.490765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.490765 (E_RNA) where: Base-Base interactions energy: -441.467 where: short stacking energy: -185.470 Base-Backbone interact. energy: 0.252 local terms energy: -216.276191 where: bonds (distance) C4'-P energy: -38.891 bonds (distance) P-C4' energy: -41.745 flat angles C4'-P-C4' energy: -53.651 flat angles P-C4'-P energy: -33.582 tors. eta vs tors. theta energy: -48.406 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -730.694055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.694055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.694055 (E_RNA) where: Base-Base interactions energy: -409.780 where: short stacking energy: -157.202 Base-Backbone interact. energy: 1.583 local terms energy: -196.496787 where: bonds (distance) C4'-P energy: -45.619 bonds (distance) P-C4' energy: -44.973 flat angles C4'-P-C4' energy: -43.752 flat angles P-C4'-P energy: -26.981 tors. eta vs tors. theta energy: -35.171 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -741.915189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.915189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.315189 (E_RNA) where: Base-Base interactions energy: -410.867 where: short stacking energy: -169.046 Base-Backbone interact. energy: 1.714 local terms energy: -203.162234 where: bonds (distance) C4'-P energy: -38.409 bonds (distance) P-C4' energy: -47.322 flat angles C4'-P-C4' energy: -48.116 flat angles P-C4'-P energy: -25.936 tors. eta vs tors. theta energy: -43.379 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -1071.815870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.815870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.015870 (E_RNA) where: Base-Base interactions energy: -646.938 where: short stacking energy: -276.705 Base-Backbone interact. energy: -0.344 local terms energy: -287.733682 where: bonds (distance) C4'-P energy: -45.972 bonds (distance) P-C4' energy: -61.172 flat angles C4'-P-C4' energy: -62.290 flat angles P-C4'-P energy: -43.501 tors. eta vs tors. theta energy: -74.800 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -1032.821146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.821146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.621146 (E_RNA) where: Base-Base interactions energy: -630.898 where: short stacking energy: -271.694 Base-Backbone interact. energy: -0.168 local terms energy: -268.555580 where: bonds (distance) C4'-P energy: -55.266 bonds (distance) P-C4' energy: -42.919 flat angles C4'-P-C4' energy: -56.312 flat angles P-C4'-P energy: -38.278 tors. eta vs tors. theta energy: -75.780 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -1039.824637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.824637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.024637 (E_RNA) where: Base-Base interactions energy: -627.259 where: short stacking energy: -277.249 Base-Backbone interact. energy: -2.042 local terms energy: -273.722765 where: bonds (distance) C4'-P energy: -47.819 bonds (distance) P-C4' energy: -46.036 flat angles C4'-P-C4' energy: -52.911 flat angles P-C4'-P energy: -41.676 tors. eta vs tors. theta energy: -85.281 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -923.153703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.153703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.353703 (E_RNA) where: Base-Base interactions energy: -538.448 where: short stacking energy: -248.118 Base-Backbone interact. energy: 0.960 local terms energy: -248.865782 where: bonds (distance) C4'-P energy: -48.365 bonds (distance) P-C4' energy: -42.984 flat angles C4'-P-C4' energy: -56.959 flat angles P-C4'-P energy: -31.051 tors. eta vs tors. theta energy: -69.507 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -928.085301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.085301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.885301 (E_RNA) where: Base-Base interactions energy: -545.562 where: short stacking energy: -224.105 Base-Backbone interact. energy: 0.542 local terms energy: -249.865378 where: bonds (distance) C4'-P energy: -49.933 bonds (distance) P-C4' energy: -52.383 flat angles C4'-P-C4' energy: -50.068 flat angles P-C4'-P energy: -38.051 tors. eta vs tors. theta energy: -59.431 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -870.129020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.129020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.129020 (E_RNA) where: Base-Base interactions energy: -491.646 where: short stacking energy: -209.756 Base-Backbone interact. energy: -1.043 local terms energy: -242.440610 where: bonds (distance) C4'-P energy: -50.347 bonds (distance) P-C4' energy: -39.235 flat angles C4'-P-C4' energy: -57.013 flat angles P-C4'-P energy: -39.247 tors. eta vs tors. theta energy: -56.600 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -818.778261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.778261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.978261 (E_RNA) where: Base-Base interactions energy: -458.032 where: short stacking energy: -210.171 Base-Backbone interact. energy: 2.696 local terms energy: -226.642470 where: bonds (distance) C4'-P energy: -39.516 bonds (distance) P-C4' energy: -55.462 flat angles C4'-P-C4' energy: -47.486 flat angles P-C4'-P energy: -26.136 tors. eta vs tors. theta energy: -58.043 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -774.795851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.795851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.795851 (E_RNA) where: Base-Base interactions energy: -433.407 where: short stacking energy: -187.870 Base-Backbone interact. energy: 0.382 local terms energy: -206.771496 where: bonds (distance) C4'-P energy: -38.199 bonds (distance) P-C4' energy: -40.056 flat angles C4'-P-C4' energy: -46.721 flat angles P-C4'-P energy: -35.697 tors. eta vs tors. theta energy: -46.098 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -750.493617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.493617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.493617 (E_RNA) where: Base-Base interactions energy: -408.595 where: short stacking energy: -169.926 Base-Backbone interact. energy: 1.834 local terms energy: -208.732637 where: bonds (distance) C4'-P energy: -46.907 bonds (distance) P-C4' energy: -42.483 flat angles C4'-P-C4' energy: -48.412 flat angles P-C4'-P energy: -29.863 tors. eta vs tors. theta energy: -41.068 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -738.038637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.038637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.638637 (E_RNA) where: Base-Base interactions energy: -403.434 where: short stacking energy: -167.524 Base-Backbone interact. energy: 1.027 local terms energy: -204.232057 where: bonds (distance) C4'-P energy: -50.115 bonds (distance) P-C4' energy: -45.825 flat angles C4'-P-C4' energy: -48.087 flat angles P-C4'-P energy: -27.879 tors. eta vs tors. theta energy: -32.327 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -1073.334016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.334016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.534016 (E_RNA) where: Base-Base interactions energy: -664.277 where: short stacking energy: -262.646 Base-Backbone interact. energy: 2.893 local terms energy: -275.150209 where: bonds (distance) C4'-P energy: -54.663 bonds (distance) P-C4' energy: -50.818 flat angles C4'-P-C4' energy: -50.960 flat angles P-C4'-P energy: -43.613 tors. eta vs tors. theta energy: -75.097 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -1048.218094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.218094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.218094 (E_RNA) where: Base-Base interactions energy: -623.018 where: short stacking energy: -283.909 Base-Backbone interact. energy: -1.122 local terms energy: -289.078117 where: bonds (distance) C4'-P energy: -53.245 bonds (distance) P-C4' energy: -54.083 flat angles C4'-P-C4' energy: -56.003 flat angles P-C4'-P energy: -43.240 tors. eta vs tors. theta energy: -82.508 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -1016.170365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.170365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.170365 (E_RNA) where: Base-Base interactions energy: -621.738 where: short stacking energy: -259.260 Base-Backbone interact. energy: -0.877 local terms energy: -258.555896 where: bonds (distance) C4'-P energy: -43.516 bonds (distance) P-C4' energy: -47.727 flat angles C4'-P-C4' energy: -56.498 flat angles P-C4'-P energy: -42.258 tors. eta vs tors. theta energy: -68.556 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -928.166482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.166482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.166482 (E_RNA) where: Base-Base interactions energy: -542.447 where: short stacking energy: -232.970 Base-Backbone interact. energy: 1.285 local terms energy: -252.003927 where: bonds (distance) C4'-P energy: -53.484 bonds (distance) P-C4' energy: -48.685 flat angles C4'-P-C4' energy: -45.805 flat angles P-C4'-P energy: -40.466 tors. eta vs tors. theta energy: -63.564 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -934.052364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.052364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.252364 (E_RNA) where: Base-Base interactions energy: -543.816 where: short stacking energy: -243.846 Base-Backbone interact. energy: 1.306 local terms energy: -254.743033 where: bonds (distance) C4'-P energy: -45.198 bonds (distance) P-C4' energy: -45.953 flat angles C4'-P-C4' energy: -54.832 flat angles P-C4'-P energy: -37.560 tors. eta vs tors. theta energy: -71.200 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -866.735023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.735023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.735023 (E_RNA) where: Base-Base interactions energy: -496.447 where: short stacking energy: -217.073 Base-Backbone interact. energy: 1.808 local terms energy: -237.095453 where: bonds (distance) C4'-P energy: -44.965 bonds (distance) P-C4' energy: -45.987 flat angles C4'-P-C4' energy: -49.398 flat angles P-C4'-P energy: -34.239 tors. eta vs tors. theta energy: -62.506 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -791.550031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.550031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.550031 (E_RNA) where: Base-Base interactions energy: -451.016 where: short stacking energy: -184.177 Base-Backbone interact. energy: 0.162 local terms energy: -205.695689 where: bonds (distance) C4'-P energy: -34.052 bonds (distance) P-C4' energy: -43.991 flat angles C4'-P-C4' energy: -46.237 flat angles P-C4'-P energy: -26.615 tors. eta vs tors. theta energy: -54.801 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -781.232756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.232756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.232756 (E_RNA) where: Base-Base interactions energy: -446.479 where: short stacking energy: -192.420 Base-Backbone interact. energy: -0.393 local terms energy: -199.360148 where: bonds (distance) C4'-P energy: -39.076 bonds (distance) P-C4' energy: -44.003 flat angles C4'-P-C4' energy: -41.809 flat angles P-C4'-P energy: -27.038 tors. eta vs tors. theta energy: -47.435 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -804.332872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.332872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.332872 (E_RNA) where: Base-Base interactions energy: -446.416 where: short stacking energy: -193.870 Base-Backbone interact. energy: -0.064 local terms energy: -222.852382 where: bonds (distance) C4'-P energy: -37.114 bonds (distance) P-C4' energy: -54.559 flat angles C4'-P-C4' energy: -52.052 flat angles P-C4'-P energy: -35.700 tors. eta vs tors. theta energy: -43.428 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -725.561861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.561861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.561861 (E_RNA) where: Base-Base interactions energy: -409.973 where: short stacking energy: -164.129 Base-Backbone interact. energy: 0.344 local terms energy: -180.932278 where: bonds (distance) C4'-P energy: -38.790 bonds (distance) P-C4' energy: -40.107 flat angles C4'-P-C4' energy: -35.860 flat angles P-C4'-P energy: -32.832 tors. eta vs tors. theta energy: -33.343 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -1076.308770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.308770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.908770 (E_RNA) where: Base-Base interactions energy: -648.490 where: short stacking energy: -284.266 Base-Backbone interact. energy: -1.762 local terms energy: -294.656637 where: bonds (distance) C4'-P energy: -50.034 bonds (distance) P-C4' energy: -59.753 flat angles C4'-P-C4' energy: -63.804 flat angles P-C4'-P energy: -41.879 tors. eta vs tors. theta energy: -79.187 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -1047.654384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.654384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.454384 (E_RNA) where: Base-Base interactions energy: -639.780 where: short stacking energy: -277.195 Base-Backbone interact. energy: -0.152 local terms energy: -274.522394 where: bonds (distance) C4'-P energy: -56.483 bonds (distance) P-C4' energy: -45.028 flat angles C4'-P-C4' energy: -53.886 flat angles P-C4'-P energy: -42.859 tors. eta vs tors. theta energy: -76.266 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -1007.867430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.867430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.667430 (E_RNA) where: Base-Base interactions energy: -604.078 where: short stacking energy: -254.658 Base-Backbone interact. energy: -0.423 local terms energy: -270.166847 where: bonds (distance) C4'-P energy: -49.600 bonds (distance) P-C4' energy: -44.967 flat angles C4'-P-C4' energy: -54.530 flat angles P-C4'-P energy: -47.279 tors. eta vs tors. theta energy: -73.790 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -940.188392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.188392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.188392 (E_RNA) where: Base-Base interactions energy: -564.308 where: short stacking energy: -256.078 Base-Backbone interact. energy: -0.513 local terms energy: -240.367585 where: bonds (distance) C4'-P energy: -49.938 bonds (distance) P-C4' energy: -37.049 flat angles C4'-P-C4' energy: -51.893 flat angles P-C4'-P energy: -31.157 tors. eta vs tors. theta energy: -70.331 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -930.148213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.148213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.348213 (E_RNA) where: Base-Base interactions energy: -534.463 where: short stacking energy: -240.636 Base-Backbone interact. energy: -0.357 local terms energy: -258.528144 where: bonds (distance) C4'-P energy: -48.371 bonds (distance) P-C4' energy: -48.127 flat angles C4'-P-C4' energy: -52.840 flat angles P-C4'-P energy: -36.400 tors. eta vs tors. theta energy: -72.790 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -867.950781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.950781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.150781 (E_RNA) where: Base-Base interactions energy: -495.200 where: short stacking energy: -217.212 Base-Backbone interact. energy: -0.232 local terms energy: -235.719368 where: bonds (distance) C4'-P energy: -45.198 bonds (distance) P-C4' energy: -47.937 flat angles C4'-P-C4' energy: -50.552 flat angles P-C4'-P energy: -32.342 tors. eta vs tors. theta energy: -59.690 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -796.691891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.691891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.691891 (E_RNA) where: Base-Base interactions energy: -455.514 where: short stacking energy: -189.872 Base-Backbone interact. energy: -3.015 local terms energy: -203.162850 where: bonds (distance) C4'-P energy: -31.826 bonds (distance) P-C4' energy: -51.637 flat angles C4'-P-C4' energy: -49.333 flat angles P-C4'-P energy: -26.508 tors. eta vs tors. theta energy: -43.859 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -771.726613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.726613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.126613 (E_RNA) where: Base-Base interactions energy: -422.770 where: short stacking energy: -176.411 Base-Backbone interact. energy: -1.116 local terms energy: -218.240917 where: bonds (distance) C4'-P energy: -49.100 bonds (distance) P-C4' energy: -50.543 flat angles C4'-P-C4' energy: -45.537 flat angles P-C4'-P energy: -30.323 tors. eta vs tors. theta energy: -42.738 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -806.149223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.149223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.949223 (E_RNA) where: Base-Base interactions energy: -458.297 where: short stacking energy: -187.509 Base-Backbone interact. energy: -0.334 local terms energy: -214.318988 where: bonds (distance) C4'-P energy: -36.702 bonds (distance) P-C4' energy: -47.780 flat angles C4'-P-C4' energy: -43.237 flat angles P-C4'-P energy: -35.303 tors. eta vs tors. theta energy: -51.297 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -710.079968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.079968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.079968 (E_RNA) where: Base-Base interactions energy: -398.399 where: short stacking energy: -161.834 Base-Backbone interact. energy: 0.008 local terms energy: -185.689860 where: bonds (distance) C4'-P energy: -40.846 bonds (distance) P-C4' energy: -56.084 flat angles C4'-P-C4' energy: -38.064 flat angles P-C4'-P energy: -28.661 tors. eta vs tors. theta energy: -22.035 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -1066.326461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.326461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.326461 (E_RNA) where: Base-Base interactions energy: -659.174 where: short stacking energy: -258.466 Base-Backbone interact. energy: -0.769 local terms energy: -271.383137 where: bonds (distance) C4'-P energy: -51.164 bonds (distance) P-C4' energy: -47.851 flat angles C4'-P-C4' energy: -64.176 flat angles P-C4'-P energy: -35.721 tors. eta vs tors. theta energy: -72.472 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -1051.816726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.816726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.016726 (E_RNA) where: Base-Base interactions energy: -634.364 where: short stacking energy: -280.338 Base-Backbone interact. energy: -0.461 local terms energy: -280.191096 where: bonds (distance) C4'-P energy: -50.033 bonds (distance) P-C4' energy: -48.127 flat angles C4'-P-C4' energy: -57.871 flat angles P-C4'-P energy: -45.071 tors. eta vs tors. theta energy: -79.090 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -1002.109887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.109887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.909887 (E_RNA) where: Base-Base interactions energy: -588.188 where: short stacking energy: -257.451 Base-Backbone interact. energy: -0.808 local terms energy: -279.913467 where: bonds (distance) C4'-P energy: -47.235 bonds (distance) P-C4' energy: -61.444 flat angles C4'-P-C4' energy: -57.306 flat angles P-C4'-P energy: -38.527 tors. eta vs tors. theta energy: -75.401 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -953.881858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.881858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.881858 (E_RNA) where: Base-Base interactions energy: -553.847 where: short stacking energy: -233.395 Base-Backbone interact. energy: -1.512 local terms energy: -263.523516 where: bonds (distance) C4'-P energy: -52.624 bonds (distance) P-C4' energy: -53.030 flat angles C4'-P-C4' energy: -53.997 flat angles P-C4'-P energy: -38.378 tors. eta vs tors. theta energy: -65.494 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -912.001000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.001000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.001000 (E_RNA) where: Base-Base interactions energy: -542.688 where: short stacking energy: -238.642 Base-Backbone interact. energy: 0.754 local terms energy: -235.066196 where: bonds (distance) C4'-P energy: -42.962 bonds (distance) P-C4' energy: -45.372 flat angles C4'-P-C4' energy: -50.477 flat angles P-C4'-P energy: -34.903 tors. eta vs tors. theta energy: -61.351 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -868.233815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.233815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.833815 (E_RNA) where: Base-Base interactions energy: -496.715 where: short stacking energy: -222.714 Base-Backbone interact. energy: 0.997 local terms energy: -241.115874 where: bonds (distance) C4'-P energy: -51.175 bonds (distance) P-C4' energy: -44.412 flat angles C4'-P-C4' energy: -54.771 flat angles P-C4'-P energy: -35.570 tors. eta vs tors. theta energy: -55.188 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -805.129748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.129748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.129748 (E_RNA) where: Base-Base interactions energy: -470.638 where: short stacking energy: -218.708 Base-Backbone interact. energy: -0.999 local terms energy: -198.493223 where: bonds (distance) C4'-P energy: -42.430 bonds (distance) P-C4' energy: -44.350 flat angles C4'-P-C4' energy: -40.610 flat angles P-C4'-P energy: -26.024 tors. eta vs tors. theta energy: -45.079 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -771.161813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.161813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.361813 (E_RNA) where: Base-Base interactions energy: -437.140 where: short stacking energy: -185.973 Base-Backbone interact. energy: 1.613 local terms energy: -207.835166 where: bonds (distance) C4'-P energy: -48.282 bonds (distance) P-C4' energy: -45.925 flat angles C4'-P-C4' energy: -49.601 flat angles P-C4'-P energy: -27.280 tors. eta vs tors. theta energy: -36.747 Dist. restrs. and SS energy: -127.800 (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: 99 Temperature: 1.300000 Total energy: -787.740297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.740297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.740297 (E_RNA) where: Base-Base interactions energy: -431.206 where: short stacking energy: -183.176 Base-Backbone interact. energy: -1.387 local terms energy: -220.147191 where: bonds (distance) C4'-P energy: -37.293 bonds (distance) P-C4' energy: -45.486 flat angles C4'-P-C4' energy: -49.956 flat angles P-C4'-P energy: -37.473 tors. eta vs tors. theta energy: -49.940 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -730.951912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.951912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.951912 (E_RNA) where: Base-Base interactions energy: -417.205 where: short stacking energy: -162.741 Base-Backbone interact. energy: -1.003 local terms energy: -177.744193 where: bonds (distance) C4'-P energy: -39.777 bonds (distance) P-C4' energy: -36.580 flat angles C4'-P-C4' energy: -47.092 flat angles P-C4'-P energy: -25.355 tors. eta vs tors. theta energy: -28.939 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -1067.825139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.825139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.025139 (E_RNA) where: Base-Base interactions energy: -637.660 where: short stacking energy: -279.739 Base-Backbone interact. energy: -0.347 local terms energy: -293.018799 where: bonds (distance) C4'-P energy: -51.979 bonds (distance) P-C4' energy: -60.494 flat angles C4'-P-C4' energy: -58.793 flat angles P-C4'-P energy: -43.096 tors. eta vs tors. theta energy: -78.657 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -1055.087003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.087003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.087003 (E_RNA) where: Base-Base interactions energy: -646.872 where: short stacking energy: -262.087 Base-Backbone interact. energy: 0.720 local terms energy: -273.934829 where: bonds (distance) C4'-P energy: -60.387 bonds (distance) P-C4' energy: -56.971 flat angles C4'-P-C4' energy: -54.443 flat angles P-C4'-P energy: -34.680 tors. eta vs tors. theta energy: -67.454 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -1025.483786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.483786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.683786 (E_RNA) where: Base-Base interactions energy: -631.370 where: short stacking energy: -258.035 Base-Backbone interact. energy: -0.521 local terms energy: -256.793183 where: bonds (distance) C4'-P energy: -46.376 bonds (distance) P-C4' energy: -43.458 flat angles C4'-P-C4' energy: -53.992 flat angles P-C4'-P energy: -35.892 tors. eta vs tors. theta energy: -77.075 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -941.717184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.717184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.917185 (E_RNA) where: Base-Base interactions energy: -545.029 where: short stacking energy: -247.994 Base-Backbone interact. energy: 1.800 local terms energy: -261.687917 where: bonds (distance) C4'-P energy: -48.200 bonds (distance) P-C4' energy: -55.248 flat angles C4'-P-C4' energy: -52.684 flat angles P-C4'-P energy: -41.435 tors. eta vs tors. theta energy: -64.121 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -915.993027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.993027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.793027 (E_RNA) where: Base-Base interactions energy: -519.775 where: short stacking energy: -244.987 Base-Backbone interact. energy: -0.700 local terms energy: -262.318023 where: bonds (distance) C4'-P energy: -49.075 bonds (distance) P-C4' energy: -54.947 flat angles C4'-P-C4' energy: -58.447 flat angles P-C4'-P energy: -35.239 tors. eta vs tors. theta energy: -64.610 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -881.464740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.464740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.664740 (E_RNA) where: Base-Base interactions energy: -501.334 where: short stacking energy: -218.661 Base-Backbone interact. energy: -0.528 local terms energy: -242.803402 where: bonds (distance) C4'-P energy: -43.744 bonds (distance) P-C4' energy: -52.922 flat angles C4'-P-C4' energy: -52.170 flat angles P-C4'-P energy: -37.487 tors. eta vs tors. theta energy: -56.480 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -813.583257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.583257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.583257 (E_RNA) where: Base-Base interactions energy: -462.324 where: short stacking energy: -195.524 Base-Backbone interact. energy: 0.236 local terms energy: -216.495537 where: bonds (distance) C4'-P energy: -40.239 bonds (distance) P-C4' energy: -41.465 flat angles C4'-P-C4' energy: -54.362 flat angles P-C4'-P energy: -38.097 tors. eta vs tors. theta energy: -42.332 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -791.631909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.631909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.431909 (E_RNA) where: Base-Base interactions energy: -444.160 where: short stacking energy: -200.562 Base-Backbone interact. energy: 2.276 local terms energy: -216.547882 where: bonds (distance) C4'-P energy: -45.291 bonds (distance) P-C4' energy: -47.392 flat angles C4'-P-C4' energy: -47.510 flat angles P-C4'-P energy: -31.945 tors. eta vs tors. theta energy: -44.409 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -754.187620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.187620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.387620 (E_RNA) where: Base-Base interactions energy: -427.053 where: short stacking energy: -164.791 Base-Backbone interact. energy: 0.037 local terms energy: -190.371149 where: bonds (distance) C4'-P energy: -49.920 bonds (distance) P-C4' energy: -41.710 flat angles C4'-P-C4' energy: -41.983 flat angles P-C4'-P energy: -20.030 tors. eta vs tors. theta energy: -36.727 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -765.772697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.772697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.372697 (E_RNA) where: Base-Base interactions energy: -431.566 where: short stacking energy: -181.032 Base-Backbone interact. energy: -0.048 local terms energy: -202.758035 where: bonds (distance) C4'-P energy: -48.572 bonds (distance) P-C4' energy: -40.700 flat angles C4'-P-C4' energy: -48.575 flat angles P-C4'-P energy: -20.249 tors. eta vs tors. theta energy: -44.662 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -1074.420655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.420655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.420655 (E_RNA) where: Base-Base interactions energy: -644.645 where: short stacking energy: -276.265 Base-Backbone interact. energy: -0.137 local terms energy: -294.638063 where: bonds (distance) C4'-P energy: -56.874 bonds (distance) P-C4' energy: -52.870 flat angles C4'-P-C4' energy: -56.524 flat angles P-C4'-P energy: -47.808 tors. eta vs tors. theta energy: -80.561 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -1030.576020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.576020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.576020 (E_RNA) where: Base-Base interactions energy: -625.399 where: short stacking energy: -255.118 Base-Backbone interact. energy: 0.477 local terms energy: -270.654064 where: bonds (distance) C4'-P energy: -50.122 bonds (distance) P-C4' energy: -52.122 flat angles C4'-P-C4' energy: -51.882 flat angles P-C4'-P energy: -43.470 tors. eta vs tors. theta energy: -73.058 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -1005.105523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.105523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.905523 (E_RNA) where: Base-Base interactions energy: -605.726 where: short stacking energy: -253.284 Base-Backbone interact. energy: -0.468 local terms energy: -265.711184 where: bonds (distance) C4'-P energy: -51.018 bonds (distance) P-C4' energy: -57.617 flat angles C4'-P-C4' energy: -51.086 flat angles P-C4'-P energy: -33.714 tors. eta vs tors. theta energy: -72.275 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -934.597256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.597256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.597256 (E_RNA) where: Base-Base interactions energy: -532.722 where: short stacking energy: -232.273 Base-Backbone interact. energy: -0.488 local terms energy: -266.386808 where: bonds (distance) C4'-P energy: -50.066 bonds (distance) P-C4' energy: -52.021 flat angles C4'-P-C4' energy: -53.976 flat angles P-C4'-P energy: -44.211 tors. eta vs tors. theta energy: -66.113 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -900.551383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.551383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.551383 (E_RNA) where: Base-Base interactions energy: -517.909 where: short stacking energy: -222.146 Base-Backbone interact. energy: -0.330 local terms energy: -247.312834 where: bonds (distance) C4'-P energy: -48.011 bonds (distance) P-C4' energy: -52.123 flat angles C4'-P-C4' energy: -51.530 flat angles P-C4'-P energy: -34.466 tors. eta vs tors. theta energy: -61.184 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -883.684010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.684010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.284010 (E_RNA) where: Base-Base interactions energy: -507.093 where: short stacking energy: -232.548 Base-Backbone interact. energy: -1.063 local terms energy: -244.127936 where: bonds (distance) C4'-P energy: -39.566 bonds (distance) P-C4' energy: -49.331 flat angles C4'-P-C4' energy: -53.364 flat angles P-C4'-P energy: -36.033 tors. eta vs tors. theta energy: -65.834 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -811.143388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.143388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.943388 (E_RNA) where: Base-Base interactions energy: -451.454 where: short stacking energy: -189.062 Base-Backbone interact. energy: -0.367 local terms energy: -226.122579 where: bonds (distance) C4'-P energy: -46.704 bonds (distance) P-C4' energy: -52.121 flat angles C4'-P-C4' energy: -45.703 flat angles P-C4'-P energy: -32.613 tors. eta vs tors. theta energy: -48.982 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -782.715945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.715945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.515945 (E_RNA) where: Base-Base interactions energy: -432.182 where: short stacking energy: -171.451 Base-Backbone interact. energy: 1.998 local terms energy: -219.331666 where: bonds (distance) C4'-P energy: -54.037 bonds (distance) P-C4' energy: -45.821 flat angles C4'-P-C4' energy: -47.268 flat angles P-C4'-P energy: -27.697 tors. eta vs tors. theta energy: -44.508 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -745.326622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.326622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.326622 (E_RNA) where: Base-Base interactions energy: -414.982 where: short stacking energy: -180.453 Base-Backbone interact. energy: 2.140 local terms energy: -197.484592 where: bonds (distance) C4'-P energy: -33.734 bonds (distance) P-C4' energy: -48.266 flat angles C4'-P-C4' energy: -42.377 flat angles P-C4'-P energy: -33.102 tors. eta vs tors. theta energy: -40.005 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -777.491992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.491992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.691992 (E_RNA) where: Base-Base interactions energy: -427.948 where: short stacking energy: -177.783 Base-Backbone interact. energy: -0.708 local terms energy: -212.035237 where: bonds (distance) C4'-P energy: -38.439 bonds (distance) P-C4' energy: -45.855 flat angles C4'-P-C4' energy: -54.801 flat angles P-C4'-P energy: -33.178 tors. eta vs tors. theta energy: -39.763 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -1070.227849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.227849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.027849 (E_RNA) where: Base-Base interactions energy: -651.373 where: short stacking energy: -284.571 Base-Backbone interact. energy: -0.087 local terms energy: -285.568425 where: bonds (distance) C4'-P energy: -49.016 bonds (distance) P-C4' energy: -54.064 flat angles C4'-P-C4' energy: -58.865 flat angles P-C4'-P energy: -40.053 tors. eta vs tors. theta energy: -83.570 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -1040.367539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.367539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.567539 (E_RNA) where: Base-Base interactions energy: -634.166 where: short stacking energy: -252.865 Base-Backbone interact. energy: -0.859 local terms energy: -268.542661 where: bonds (distance) C4'-P energy: -49.137 bonds (distance) P-C4' energy: -48.586 flat angles C4'-P-C4' energy: -54.480 flat angles P-C4'-P energy: -40.720 tors. eta vs tors. theta energy: -75.620 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -1041.071539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.071539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.271539 (E_RNA) where: Base-Base interactions energy: -633.909 where: short stacking energy: -269.185 Base-Backbone interact. energy: -0.808 local terms energy: -269.554737 where: bonds (distance) C4'-P energy: -38.657 bonds (distance) P-C4' energy: -49.775 flat angles C4'-P-C4' energy: -59.374 flat angles P-C4'-P energy: -41.427 tors. eta vs tors. theta energy: -80.323 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -939.497854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.497854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.697854 (E_RNA) where: Base-Base interactions energy: -550.115 where: short stacking energy: -222.641 Base-Backbone interact. energy: -0.202 local terms energy: -252.380465 where: bonds (distance) C4'-P energy: -49.639 bonds (distance) P-C4' energy: -45.686 flat angles C4'-P-C4' energy: -54.107 flat angles P-C4'-P energy: -46.231 tors. eta vs tors. theta energy: -56.717 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -900.043561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.043561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.243561 (E_RNA) where: Base-Base interactions energy: -504.717 where: short stacking energy: -216.926 Base-Backbone interact. energy: -0.464 local terms energy: -258.063127 where: bonds (distance) C4'-P energy: -50.158 bonds (distance) P-C4' energy: -56.814 flat angles C4'-P-C4' energy: -45.636 flat angles P-C4'-P energy: -40.099 tors. eta vs tors. theta energy: -65.356 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -890.146718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.146718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.546718 (E_RNA) where: Base-Base interactions energy: -515.656 where: short stacking energy: -218.973 Base-Backbone interact. energy: -1.412 local terms energy: -243.478331 where: bonds (distance) C4'-P energy: -40.600 bonds (distance) P-C4' energy: -56.478 flat angles C4'-P-C4' energy: -45.876 flat angles P-C4'-P energy: -37.328 tors. eta vs tors. theta energy: -63.196 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -805.963872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.963872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.363872 (E_RNA) where: Base-Base interactions energy: -442.188 where: short stacking energy: -190.491 Base-Backbone interact. energy: -0.394 local terms energy: -233.782084 where: bonds (distance) C4'-P energy: -46.591 bonds (distance) P-C4' energy: -50.711 flat angles C4'-P-C4' energy: -54.977 flat angles P-C4'-P energy: -32.944 tors. eta vs tors. theta energy: -48.559 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -779.326005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.326005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.126005 (E_RNA) where: Base-Base interactions energy: -440.844 where: short stacking energy: -175.737 Base-Backbone interact. energy: -0.482 local terms energy: -204.800508 where: bonds (distance) C4'-P energy: -40.503 bonds (distance) P-C4' energy: -42.754 flat angles C4'-P-C4' energy: -43.314 flat angles P-C4'-P energy: -34.822 tors. eta vs tors. theta energy: -43.408 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -789.915802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.915802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.915802 (E_RNA) where: Base-Base interactions energy: -437.606 where: short stacking energy: -192.842 Base-Backbone interact. energy: 1.374 local terms energy: -218.684078 where: bonds (distance) C4'-P energy: -42.757 bonds (distance) P-C4' energy: -49.320 flat angles C4'-P-C4' energy: -45.930 flat angles P-C4'-P energy: -23.240 tors. eta vs tors. theta energy: -57.438 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -714.006304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.006304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.806304 (E_RNA) where: Base-Base interactions energy: -409.389 where: short stacking energy: -162.900 Base-Backbone interact. energy: -1.466 local terms energy: -169.951395 where: bonds (distance) C4'-P energy: -39.065 bonds (distance) P-C4' energy: -30.817 flat angles C4'-P-C4' energy: -41.345 flat angles P-C4'-P energy: -27.635 tors. eta vs tors. theta energy: -31.089 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -1063.166950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.166950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.366950 (E_RNA) where: Base-Base interactions energy: -642.468 where: short stacking energy: -283.548 Base-Backbone interact. energy: -0.347 local terms energy: -283.551275 where: bonds (distance) C4'-P energy: -49.036 bonds (distance) P-C4' energy: -46.719 flat angles C4'-P-C4' energy: -63.787 flat angles P-C4'-P energy: -45.358 tors. eta vs tors. theta energy: -78.652 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -1064.778088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.778088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.778088 (E_RNA) where: Base-Base interactions energy: -644.855 where: short stacking energy: -281.668 Base-Backbone interact. energy: -0.444 local terms energy: -284.478662 where: bonds (distance) C4'-P energy: -53.095 bonds (distance) P-C4' energy: -57.870 flat angles C4'-P-C4' energy: -60.487 flat angles P-C4'-P energy: -35.131 tors. eta vs tors. theta energy: -77.896 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -1028.811598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.811598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.011598 (E_RNA) where: Base-Base interactions energy: -617.710 where: short stacking energy: -261.463 Base-Backbone interact. energy: -1.079 local terms energy: -273.223226 where: bonds (distance) C4'-P energy: -53.773 bonds (distance) P-C4' energy: -43.514 flat angles C4'-P-C4' energy: -58.099 flat angles P-C4'-P energy: -37.144 tors. eta vs tors. theta energy: -80.694 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -918.252196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.252196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.252196 (E_RNA) where: Base-Base interactions energy: -519.744 where: short stacking energy: -224.569 Base-Backbone interact. energy: 1.235 local terms energy: -264.742805 where: bonds (distance) C4'-P energy: -48.481 bonds (distance) P-C4' energy: -48.884 flat angles C4'-P-C4' energy: -59.727 flat angles P-C4'-P energy: -41.402 tors. eta vs tors. theta energy: -66.249 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -927.466694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.466694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.466694 (E_RNA) where: Base-Base interactions energy: -535.751 where: short stacking energy: -245.384 Base-Backbone interact. energy: -0.343 local terms energy: -256.372285 where: bonds (distance) C4'-P energy: -49.110 bonds (distance) P-C4' energy: -46.065 flat angles C4'-P-C4' energy: -52.311 flat angles P-C4'-P energy: -37.636 tors. eta vs tors. theta energy: -71.251 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -891.783339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.783339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.783339 (E_RNA) where: Base-Base interactions energy: -511.213 where: short stacking energy: -222.204 Base-Backbone interact. energy: -0.156 local terms energy: -245.414381 where: bonds (distance) C4'-P energy: -50.903 bonds (distance) P-C4' energy: -48.629 flat angles C4'-P-C4' energy: -49.572 flat angles P-C4'-P energy: -28.596 tors. eta vs tors. theta energy: -67.715 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -817.157027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.157027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.957027 (E_RNA) where: Base-Base interactions energy: -465.528 where: short stacking energy: -196.894 Base-Backbone interact. energy: 2.655 local terms energy: -221.084105 where: bonds (distance) C4'-P energy: -41.474 bonds (distance) P-C4' energy: -50.751 flat angles C4'-P-C4' energy: -46.598 flat angles P-C4'-P energy: -32.012 tors. eta vs tors. theta energy: -50.248 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -803.581937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.581937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.981937 (E_RNA) where: Base-Base interactions energy: -468.627 where: short stacking energy: -198.048 Base-Backbone interact. energy: -1.928 local terms energy: -203.427736 where: bonds (distance) C4'-P energy: -38.404 bonds (distance) P-C4' energy: -46.475 flat angles C4'-P-C4' energy: -43.662 flat angles P-C4'-P energy: -28.081 tors. eta vs tors. theta energy: -46.806 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -796.929591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.929591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.729591 (E_RNA) where: Base-Base interactions energy: -441.909 where: short stacking energy: -190.854 Base-Backbone interact. energy: -0.076 local terms energy: -221.745016 where: bonds (distance) C4'-P energy: -42.192 bonds (distance) P-C4' energy: -51.004 flat angles C4'-P-C4' energy: -44.216 flat angles P-C4'-P energy: -35.371 tors. eta vs tors. theta energy: -48.961 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -720.572827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.572827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.572827 (E_RNA) where: Base-Base interactions energy: -401.898 where: short stacking energy: -164.807 Base-Backbone interact. energy: -1.421 local terms energy: -182.254367 where: bonds (distance) C4'-P energy: -39.703 bonds (distance) P-C4' energy: -32.417 flat angles C4'-P-C4' energy: -43.389 flat angles P-C4'-P energy: -26.987 tors. eta vs tors. theta energy: -39.759 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -1069.427284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.427284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.427284 (E_RNA) where: Base-Base interactions energy: -655.382 where: short stacking energy: -283.226 Base-Backbone interact. energy: -0.639 local terms energy: -278.406913 where: bonds (distance) C4'-P energy: -47.978 bonds (distance) P-C4' energy: -49.356 flat angles C4'-P-C4' energy: -55.253 flat angles P-C4'-P energy: -43.502 tors. eta vs tors. theta energy: -82.317 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -1053.904656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.904656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.904656 (E_RNA) where: Base-Base interactions energy: -649.477 where: short stacking energy: -283.249 Base-Backbone interact. energy: 0.572 local terms energy: -270.000043 where: bonds (distance) C4'-P energy: -53.006 bonds (distance) P-C4' energy: -42.808 flat angles C4'-P-C4' energy: -56.511 flat angles P-C4'-P energy: -34.853 tors. eta vs tors. theta energy: -82.821 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -1019.317408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.317408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.517408 (E_RNA) where: Base-Base interactions energy: -612.889 where: short stacking energy: -258.294 Base-Backbone interact. energy: 2.133 local terms energy: -271.761557 where: bonds (distance) C4'-P energy: -53.097 bonds (distance) P-C4' energy: -50.725 flat angles C4'-P-C4' energy: -52.414 flat angles P-C4'-P energy: -43.374 tors. eta vs tors. theta energy: -72.152 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -922.512892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.512892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.712892 (E_RNA) where: Base-Base interactions energy: -528.773 where: short stacking energy: -229.362 Base-Backbone interact. energy: -0.033 local terms energy: -256.906162 where: bonds (distance) C4'-P energy: -52.372 bonds (distance) P-C4' energy: -44.552 flat angles C4'-P-C4' energy: -57.272 flat angles P-C4'-P energy: -35.524 tors. eta vs tors. theta energy: -67.186 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -918.405426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.405426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.605426 (E_RNA) where: Base-Base interactions energy: -546.854 where: short stacking energy: -233.985 Base-Backbone interact. energy: -0.668 local terms energy: -234.083589 where: bonds (distance) C4'-P energy: -39.492 bonds (distance) P-C4' energy: -48.230 flat angles C4'-P-C4' energy: -43.803 flat angles P-C4'-P energy: -36.165 tors. eta vs tors. theta energy: -66.394 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -899.675222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.675222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.275222 (E_RNA) where: Base-Base interactions energy: -518.748 where: short stacking energy: -226.611 Base-Backbone interact. energy: -1.319 local terms energy: -248.208564 where: bonds (distance) C4'-P energy: -50.263 bonds (distance) P-C4' energy: -46.858 flat angles C4'-P-C4' energy: -51.699 flat angles P-C4'-P energy: -40.705 tors. eta vs tors. theta energy: -58.684 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -806.874892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.874892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.074892 (E_RNA) where: Base-Base interactions energy: -457.519 where: short stacking energy: -195.112 Base-Backbone interact. energy: 1.871 local terms energy: -214.427170 where: bonds (distance) C4'-P energy: -47.719 bonds (distance) P-C4' energy: -38.375 flat angles C4'-P-C4' energy: -50.360 flat angles P-C4'-P energy: -33.848 tors. eta vs tors. theta energy: -44.127 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -798.783183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.783183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.783183 (E_RNA) where: Base-Base interactions energy: -444.538 where: short stacking energy: -191.156 Base-Backbone interact. energy: -1.102 local terms energy: -218.143205 where: bonds (distance) C4'-P energy: -47.626 bonds (distance) P-C4' energy: -52.173 flat angles C4'-P-C4' energy: -49.238 flat angles P-C4'-P energy: -28.563 tors. eta vs tors. theta energy: -40.543 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -809.255764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.255764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.455764 (E_RNA) where: Base-Base interactions energy: -445.440 where: short stacking energy: -196.441 Base-Backbone interact. energy: -0.852 local terms energy: -226.163386 where: bonds (distance) C4'-P energy: -51.959 bonds (distance) P-C4' energy: -49.404 flat angles C4'-P-C4' energy: -48.861 flat angles P-C4'-P energy: -25.941 tors. eta vs tors. theta energy: -49.999 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -732.278869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.278869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.678869 (E_RNA) where: Base-Base interactions energy: -399.789 where: short stacking energy: -150.405 Base-Backbone interact. energy: 1.628 local terms energy: -204.517960 where: bonds (distance) C4'-P energy: -46.210 bonds (distance) P-C4' energy: -42.022 flat angles C4'-P-C4' energy: -51.235 flat angles P-C4'-P energy: -21.214 tors. eta vs tors. theta energy: -43.837 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -1074.958938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.958938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.958938 (E_RNA) where: Base-Base interactions energy: -651.150 where: short stacking energy: -284.188 Base-Backbone interact. energy: -1.398 local terms energy: -287.411117 where: bonds (distance) C4'-P energy: -46.141 bonds (distance) P-C4' energy: -55.697 flat angles C4'-P-C4' energy: -56.841 flat angles P-C4'-P energy: -49.811 tors. eta vs tors. theta energy: -78.922 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -1075.616505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.616505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.416505 (E_RNA) where: Base-Base interactions energy: -655.844 where: short stacking energy: -295.840 Base-Backbone interact. energy: 0.001 local terms energy: -286.572883 where: bonds (distance) C4'-P energy: -55.305 bonds (distance) P-C4' energy: -49.924 flat angles C4'-P-C4' energy: -58.821 flat angles P-C4'-P energy: -40.327 tors. eta vs tors. theta energy: -82.197 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -1021.914435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.914435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.914435 (E_RNA) where: Base-Base interactions energy: -613.429 where: short stacking energy: -262.119 Base-Backbone interact. energy: -0.146 local terms energy: -273.339837 where: bonds (distance) C4'-P energy: -53.782 bonds (distance) P-C4' energy: -48.640 flat angles C4'-P-C4' energy: -54.750 flat angles P-C4'-P energy: -36.539 tors. eta vs tors. theta energy: -79.628 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -935.853375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.853375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.053375 (E_RNA) where: Base-Base interactions energy: -537.105 where: short stacking energy: -250.226 Base-Backbone interact. energy: -0.306 local terms energy: -261.642499 where: bonds (distance) C4'-P energy: -43.797 bonds (distance) P-C4' energy: -45.760 flat angles C4'-P-C4' energy: -56.047 flat angles P-C4'-P energy: -41.558 tors. eta vs tors. theta energy: -74.481 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -933.946941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.946941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.746941 (E_RNA) where: Base-Base interactions energy: -546.375 where: short stacking energy: -232.825 Base-Backbone interact. energy: -2.018 local terms energy: -252.353505 where: bonds (distance) C4'-P energy: -48.555 bonds (distance) P-C4' energy: -54.078 flat angles C4'-P-C4' energy: -54.529 flat angles P-C4'-P energy: -33.070 tors. eta vs tors. theta energy: -62.121 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -898.235900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.235900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.835900 (E_RNA) where: Base-Base interactions energy: -509.751 where: short stacking energy: -223.551 Base-Backbone interact. energy: -0.690 local terms energy: -256.394791 where: bonds (distance) C4'-P energy: -53.778 bonds (distance) P-C4' energy: -47.404 flat angles C4'-P-C4' energy: -56.308 flat angles P-C4'-P energy: -32.270 tors. eta vs tors. theta energy: -66.636 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -822.076587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.076587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.276587 (E_RNA) where: Base-Base interactions energy: -445.195 where: short stacking energy: -196.342 Base-Backbone interact. energy: -1.346 local terms energy: -238.735051 where: bonds (distance) C4'-P energy: -47.359 bonds (distance) P-C4' energy: -48.855 flat angles C4'-P-C4' energy: -55.820 flat angles P-C4'-P energy: -32.892 tors. eta vs tors. theta energy: -53.808 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -776.687985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.687985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.487985 (E_RNA) where: Base-Base interactions energy: -442.053 where: short stacking energy: -190.539 Base-Backbone interact. energy: 0.812 local terms energy: -202.247645 where: bonds (distance) C4'-P energy: -46.414 bonds (distance) P-C4' energy: -48.419 flat angles C4'-P-C4' energy: -46.989 flat angles P-C4'-P energy: -19.941 tors. eta vs tors. theta energy: -40.484 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -799.828523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.828523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.828523 (E_RNA) where: Base-Base interactions energy: -449.266 where: short stacking energy: -183.970 Base-Backbone interact. energy: -0.423 local terms energy: -215.139531 where: bonds (distance) C4'-P energy: -37.578 bonds (distance) P-C4' energy: -46.145 flat angles C4'-P-C4' energy: -46.923 flat angles P-C4'-P energy: -28.223 tors. eta vs tors. theta energy: -56.271 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -735.542794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.542794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.942794 (E_RNA) where: Base-Base interactions energy: -419.761 where: short stacking energy: -167.496 Base-Backbone interact. energy: -1.035 local terms energy: -185.146809 where: bonds (distance) C4'-P energy: -33.283 bonds (distance) P-C4' energy: -31.881 flat angles C4'-P-C4' energy: -50.045 flat angles P-C4'-P energy: -29.776 tors. eta vs tors. theta energy: -40.162 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -1088.862992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.862992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.862992 (E_RNA) where: Base-Base interactions energy: -660.825 where: short stacking energy: -285.836 Base-Backbone interact. energy: 0.928 local terms energy: -293.966785 where: bonds (distance) C4'-P energy: -54.878 bonds (distance) P-C4' energy: -53.428 flat angles C4'-P-C4' energy: -59.271 flat angles P-C4'-P energy: -41.701 tors. eta vs tors. theta energy: -84.689 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -1052.754819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.754819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.754819 (E_RNA) where: Base-Base interactions energy: -635.984 where: short stacking energy: -285.932 Base-Backbone interact. energy: -0.513 local terms energy: -281.257765 where: bonds (distance) C4'-P energy: -48.584 bonds (distance) P-C4' energy: -54.220 flat angles C4'-P-C4' energy: -55.744 flat angles P-C4'-P energy: -45.348 tors. eta vs tors. theta energy: -77.363 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -1021.598082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.598082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.798082 (E_RNA) where: Base-Base interactions energy: -630.341 where: short stacking energy: -259.749 Base-Backbone interact. energy: -0.238 local terms energy: -254.219207 where: bonds (distance) C4'-P energy: -46.787 bonds (distance) P-C4' energy: -42.167 flat angles C4'-P-C4' energy: -53.833 flat angles P-C4'-P energy: -36.442 tors. eta vs tors. theta energy: -74.991 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -928.403509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.403509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.203509 (E_RNA) where: Base-Base interactions energy: -532.885 where: short stacking energy: -243.318 Base-Backbone interact. energy: -0.094 local terms energy: -262.224971 where: bonds (distance) C4'-P energy: -51.600 bonds (distance) P-C4' energy: -52.543 flat angles C4'-P-C4' energy: -54.203 flat angles P-C4'-P energy: -37.567 tors. eta vs tors. theta energy: -66.312 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -937.640205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.640205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.240205 (E_RNA) where: Base-Base interactions energy: -559.781 where: short stacking energy: -236.459 Base-Backbone interact. energy: -1.279 local terms energy: -245.180507 where: bonds (distance) C4'-P energy: -47.828 bonds (distance) P-C4' energy: -42.207 flat angles C4'-P-C4' energy: -53.239 flat angles P-C4'-P energy: -39.240 tors. eta vs tors. theta energy: -62.667 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -897.870111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.870111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.070111 (E_RNA) where: Base-Base interactions energy: -507.806 where: short stacking energy: -228.249 Base-Backbone interact. energy: -0.414 local terms energy: -252.850754 where: bonds (distance) C4'-P energy: -45.881 bonds (distance) P-C4' energy: -53.823 flat angles C4'-P-C4' energy: -49.611 flat angles P-C4'-P energy: -40.290 tors. eta vs tors. theta energy: -63.246 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -811.720741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.720741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.120741 (E_RNA) where: Base-Base interactions energy: -450.110 where: short stacking energy: -201.799 Base-Backbone interact. energy: -0.580 local terms energy: -231.430667 where: bonds (distance) C4'-P energy: -52.734 bonds (distance) P-C4' energy: -41.270 flat angles C4'-P-C4' energy: -47.502 flat angles P-C4'-P energy: -36.952 tors. eta vs tors. theta energy: -52.973 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -782.093166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.093166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.693166 (E_RNA) where: Base-Base interactions energy: -427.408 where: short stacking energy: -189.152 Base-Backbone interact. energy: -2.022 local terms energy: -221.262849 where: bonds (distance) C4'-P energy: -47.070 bonds (distance) P-C4' energy: -49.034 flat angles C4'-P-C4' energy: -51.423 flat angles P-C4'-P energy: -28.299 tors. eta vs tors. theta energy: -45.437 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -797.487057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.487057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.487057 (E_RNA) where: Base-Base interactions energy: -456.947 where: short stacking energy: -198.763 Base-Backbone interact. energy: -1.331 local terms energy: -213.209407 where: bonds (distance) C4'-P energy: -41.671 bonds (distance) P-C4' energy: -39.830 flat angles C4'-P-C4' energy: -46.444 flat angles P-C4'-P energy: -32.543 tors. eta vs tors. theta energy: -52.721 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -719.307523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.307523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.707523 (E_RNA) where: Base-Base interactions energy: -393.031 where: short stacking energy: -155.958 Base-Backbone interact. energy: 0.072 local terms energy: -196.748792 where: bonds (distance) C4'-P energy: -45.775 bonds (distance) P-C4' energy: -48.853 flat angles C4'-P-C4' energy: -54.070 flat angles P-C4'-P energy: -18.196 tors. eta vs tors. theta energy: -29.855 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -1092.338032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.338032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.338032 (E_RNA) where: Base-Base interactions energy: -661.328 where: short stacking energy: -302.821 Base-Backbone interact. energy: -0.924 local terms energy: -295.086454 where: bonds (distance) C4'-P energy: -51.180 bonds (distance) P-C4' energy: -57.348 flat angles C4'-P-C4' energy: -56.952 flat angles P-C4'-P energy: -37.579 tors. eta vs tors. theta energy: -92.028 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -1051.511153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.511153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.511153 (E_RNA) where: Base-Base interactions energy: -632.480 where: short stacking energy: -272.375 Base-Backbone interact. energy: -0.674 local terms energy: -283.357150 where: bonds (distance) C4'-P energy: -50.675 bonds (distance) P-C4' energy: -55.218 flat angles C4'-P-C4' energy: -56.698 flat angles P-C4'-P energy: -40.922 tors. eta vs tors. theta energy: -79.845 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -1020.222816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.222816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.222816 (E_RNA) where: Base-Base interactions energy: -613.081 where: short stacking energy: -259.856 Base-Backbone interact. energy: 2.325 local terms energy: -274.466483 where: bonds (distance) C4'-P energy: -54.917 bonds (distance) P-C4' energy: -46.954 flat angles C4'-P-C4' energy: -58.214 flat angles P-C4'-P energy: -42.187 tors. eta vs tors. theta energy: -72.194 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -931.059656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.059656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.659656 (E_RNA) where: Base-Base interactions energy: -534.256 where: short stacking energy: -239.037 Base-Backbone interact. energy: -0.525 local terms energy: -264.878852 where: bonds (distance) C4'-P energy: -51.876 bonds (distance) P-C4' energy: -48.394 flat angles C4'-P-C4' energy: -53.751 flat angles P-C4'-P energy: -42.481 tors. eta vs tors. theta energy: -68.376 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -979.187379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.187379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.187379 (E_RNA) where: Base-Base interactions energy: -592.572 where: short stacking energy: -254.693 Base-Backbone interact. energy: 0.267 local terms energy: -251.882490 where: bonds (distance) C4'-P energy: -44.653 bonds (distance) P-C4' energy: -42.221 flat angles C4'-P-C4' energy: -61.028 flat angles P-C4'-P energy: -40.165 tors. eta vs tors. theta energy: -63.816 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -823.722533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.722533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.922533 (E_RNA) where: Base-Base interactions energy: -479.503 where: short stacking energy: -210.808 Base-Backbone interact. energy: 0.539 local terms energy: -207.958742 where: bonds (distance) C4'-P energy: -36.928 bonds (distance) P-C4' energy: -53.392 flat angles C4'-P-C4' energy: -41.415 flat angles P-C4'-P energy: -27.770 tors. eta vs tors. theta energy: -48.454 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -831.349044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.349044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.349044 (E_RNA) where: Base-Base interactions energy: -457.153 where: short stacking energy: -191.779 Base-Backbone interact. energy: -0.701 local terms energy: -238.495550 where: bonds (distance) C4'-P energy: -48.172 bonds (distance) P-C4' energy: -56.260 flat angles C4'-P-C4' energy: -47.780 flat angles P-C4'-P energy: -34.313 tors. eta vs tors. theta energy: -51.970 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -836.571621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.571621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.371621 (E_RNA) where: Base-Base interactions energy: -484.765 where: short stacking energy: -205.996 Base-Backbone interact. energy: -2.417 local terms energy: -216.189847 where: bonds (distance) C4'-P energy: -50.627 bonds (distance) P-C4' energy: -27.967 flat angles C4'-P-C4' energy: -57.169 flat angles P-C4'-P energy: -33.173 tors. eta vs tors. theta energy: -47.253 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -772.821160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.821160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.021160 (E_RNA) where: Base-Base interactions energy: -441.883 where: short stacking energy: -190.476 Base-Backbone interact. energy: -0.286 local terms energy: -193.852098 where: bonds (distance) C4'-P energy: -24.130 bonds (distance) P-C4' energy: -52.072 flat angles C4'-P-C4' energy: -48.906 flat angles P-C4'-P energy: -27.511 tors. eta vs tors. theta energy: -41.234 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -711.532342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.532342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.532342 (E_RNA) where: Base-Base interactions energy: -401.759 where: short stacking energy: -161.653 Base-Backbone interact. energy: 0.216 local terms energy: -174.988829 where: bonds (distance) C4'-P energy: -39.429 bonds (distance) P-C4' energy: -39.950 flat angles C4'-P-C4' energy: -51.358 flat angles P-C4'-P energy: -11.892 tors. eta vs tors. theta energy: -32.360 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -1100.480865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.480865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.680865 (E_RNA) where: Base-Base interactions energy: -671.015 where: short stacking energy: -293.823 Base-Backbone interact. energy: 0.203 local terms energy: -292.868775 where: bonds (distance) C4'-P energy: -53.174 bonds (distance) P-C4' energy: -49.639 flat angles C4'-P-C4' energy: -58.114 flat angles P-C4'-P energy: -45.144 tors. eta vs tors. theta energy: -86.799 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -1056.625907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.625907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.425907 (E_RNA) where: Base-Base interactions energy: -633.377 where: short stacking energy: -275.974 Base-Backbone interact. energy: -1.651 local terms energy: -288.397211 where: bonds (distance) C4'-P energy: -54.059 bonds (distance) P-C4' energy: -55.097 flat angles C4'-P-C4' energy: -56.552 flat angles P-C4'-P energy: -44.311 tors. eta vs tors. theta energy: -78.379 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -1043.203967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.203967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.003967 (E_RNA) where: Base-Base interactions energy: -633.999 where: short stacking energy: -277.182 Base-Backbone interact. energy: -0.261 local terms energy: -275.744711 where: bonds (distance) C4'-P energy: -52.789 bonds (distance) P-C4' energy: -48.584 flat angles C4'-P-C4' energy: -56.370 flat angles P-C4'-P energy: -36.307 tors. eta vs tors. theta energy: -81.695 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -930.258065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.258065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.058065 (E_RNA) where: Base-Base interactions energy: -528.809 where: short stacking energy: -240.648 Base-Backbone interact. energy: -0.249 local terms energy: -267.999949 where: bonds (distance) C4'-P energy: -46.758 bonds (distance) P-C4' energy: -51.322 flat angles C4'-P-C4' energy: -57.292 flat angles P-C4'-P energy: -41.711 tors. eta vs tors. theta energy: -70.917 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -977.956279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.956279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.756279 (E_RNA) where: Base-Base interactions energy: -585.968 where: short stacking energy: -251.914 Base-Backbone interact. energy: -0.900 local terms energy: -257.887663 where: bonds (distance) C4'-P energy: -48.106 bonds (distance) P-C4' energy: -46.852 flat angles C4'-P-C4' energy: -50.800 flat angles P-C4'-P energy: -42.452 tors. eta vs tors. theta energy: -69.678 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -830.365303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.365303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.565303 (E_RNA) where: Base-Base interactions energy: -487.120 where: short stacking energy: -209.677 Base-Backbone interact. energy: -1.141 local terms energy: -205.304623 where: bonds (distance) C4'-P energy: -36.489 bonds (distance) P-C4' energy: -46.286 flat angles C4'-P-C4' energy: -42.282 flat angles P-C4'-P energy: -30.980 tors. eta vs tors. theta energy: -49.269 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -853.233896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.233896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.233896 (E_RNA) where: Base-Base interactions energy: -496.770 where: short stacking energy: -220.203 Base-Backbone interact. energy: 1.838 local terms energy: -223.301746 where: bonds (distance) C4'-P energy: -43.098 bonds (distance) P-C4' energy: -40.475 flat angles C4'-P-C4' energy: -39.076 flat angles P-C4'-P energy: -38.511 tors. eta vs tors. theta energy: -62.142 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -816.338923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.338923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.538923 (E_RNA) where: Base-Base interactions energy: -453.718 where: short stacking energy: -204.527 Base-Backbone interact. energy: -0.771 local terms energy: -225.050711 where: bonds (distance) C4'-P energy: -55.273 bonds (distance) P-C4' energy: -42.141 flat angles C4'-P-C4' energy: -46.737 flat angles P-C4'-P energy: -31.134 tors. eta vs tors. theta energy: -49.766 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -790.941466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.941466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.141466 (E_RNA) where: Base-Base interactions energy: -448.998 where: short stacking energy: -175.866 Base-Backbone interact. energy: -0.234 local terms energy: -204.909471 where: bonds (distance) C4'-P energy: -41.797 bonds (distance) P-C4' energy: -45.812 flat angles C4'-P-C4' energy: -38.357 flat angles P-C4'-P energy: -29.547 tors. eta vs tors. theta energy: -49.398 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -761.713326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.713326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.713326 (E_RNA) where: Base-Base interactions energy: -409.586 where: short stacking energy: -165.496 Base-Backbone interact. energy: -1.291 local terms energy: -215.836600 where: bonds (distance) C4'-P energy: -42.160 bonds (distance) P-C4' energy: -54.072 flat angles C4'-P-C4' energy: -45.879 flat angles P-C4'-P energy: -33.660 tors. eta vs tors. theta energy: -40.065 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -1086.634138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.634138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.834138 (E_RNA) where: Base-Base interactions energy: -658.669 where: short stacking energy: -284.631 Base-Backbone interact. energy: 0.310 local terms energy: -291.475605 where: bonds (distance) C4'-P energy: -58.524 bonds (distance) P-C4' energy: -55.780 flat angles C4'-P-C4' energy: -58.026 flat angles P-C4'-P energy: -39.530 tors. eta vs tors. theta energy: -79.615 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -1050.240715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.240715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.240715 (E_RNA) where: Base-Base interactions energy: -638.554 where: short stacking energy: -263.123 Base-Backbone interact. energy: 0.517 local terms energy: -277.204318 where: bonds (distance) C4'-P energy: -44.270 bonds (distance) P-C4' energy: -52.399 flat angles C4'-P-C4' energy: -58.555 flat angles P-C4'-P energy: -45.561 tors. eta vs tors. theta energy: -76.420 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -1039.477508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.477508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.677508 (E_RNA) where: Base-Base interactions energy: -625.006 where: short stacking energy: -271.873 Base-Backbone interact. energy: 1.457 local terms energy: -279.129269 where: bonds (distance) C4'-P energy: -53.196 bonds (distance) P-C4' energy: -49.061 flat angles C4'-P-C4' energy: -55.861 flat angles P-C4'-P energy: -43.334 tors. eta vs tors. theta energy: -77.678 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -977.639835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.639835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.639835 (E_RNA) where: Base-Base interactions energy: -576.193 where: short stacking energy: -258.403 Base-Backbone interact. energy: -0.475 local terms energy: -274.972039 where: bonds (distance) C4'-P energy: -52.784 bonds (distance) P-C4' energy: -53.939 flat angles C4'-P-C4' energy: -59.580 flat angles P-C4'-P energy: -33.833 tors. eta vs tors. theta energy: -74.837 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -895.610173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.610173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.810173 (E_RNA) where: Base-Base interactions energy: -522.512 where: short stacking energy: -229.046 Base-Backbone interact. energy: 0.068 local terms energy: -236.366240 where: bonds (distance) C4'-P energy: -33.866 bonds (distance) P-C4' energy: -51.681 flat angles C4'-P-C4' energy: -55.662 flat angles P-C4'-P energy: -37.797 tors. eta vs tors. theta energy: -57.359 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -861.225965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.225965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.025965 (E_RNA) where: Base-Base interactions energy: -501.417 where: short stacking energy: -209.640 Base-Backbone interact. energy: 1.003 local terms energy: -227.611774 where: bonds (distance) C4'-P energy: -45.405 bonds (distance) P-C4' energy: -50.060 flat angles C4'-P-C4' energy: -51.593 flat angles P-C4'-P energy: -36.813 tors. eta vs tors. theta energy: -43.741 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -804.515353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.515353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.715353 (E_RNA) where: Base-Base interactions energy: -455.494 where: short stacking energy: -194.785 Base-Backbone interact. energy: 1.050 local terms energy: -213.270978 where: bonds (distance) C4'-P energy: -40.059 bonds (distance) P-C4' energy: -38.477 flat angles C4'-P-C4' energy: -48.459 flat angles P-C4'-P energy: -32.711 tors. eta vs tors. theta energy: -53.564 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -825.939785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.939785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.739785 (E_RNA) where: Base-Base interactions energy: -451.495 where: short stacking energy: -204.881 Base-Backbone interact. energy: -0.406 local terms energy: -240.837990 where: bonds (distance) C4'-P energy: -47.674 bonds (distance) P-C4' energy: -52.572 flat angles C4'-P-C4' energy: -51.702 flat angles P-C4'-P energy: -35.315 tors. eta vs tors. theta energy: -53.575 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -786.655290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.655290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.655290 (E_RNA) where: Base-Base interactions energy: -453.207 where: short stacking energy: -202.383 Base-Backbone interact. energy: 2.143 local terms energy: -200.591030 where: bonds (distance) C4'-P energy: -40.269 bonds (distance) P-C4' energy: -41.643 flat angles C4'-P-C4' energy: -40.784 flat angles P-C4'-P energy: -30.983 tors. eta vs tors. theta energy: -46.913 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -729.709089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.709089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.309089 (E_RNA) where: Base-Base interactions energy: -403.330 where: short stacking energy: -161.290 Base-Backbone interact. energy: -1.569 local terms energy: -193.410583 where: bonds (distance) C4'-P energy: -48.007 bonds (distance) P-C4' energy: -39.114 flat angles C4'-P-C4' energy: -51.573 flat angles P-C4'-P energy: -21.986 tors. eta vs tors. theta energy: -32.731 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -1083.048281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.048281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.248281 (E_RNA) where: Base-Base interactions energy: -662.513 where: short stacking energy: -296.831 Base-Backbone interact. energy: -0.734 local terms energy: -283.001757 where: bonds (distance) C4'-P energy: -49.768 bonds (distance) P-C4' energy: -50.880 flat angles C4'-P-C4' energy: -54.994 flat angles P-C4'-P energy: -42.846 tors. eta vs tors. theta energy: -84.515 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -1071.096242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.096242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.896242 (E_RNA) where: Base-Base interactions energy: -648.666 where: short stacking energy: -287.803 Base-Backbone interact. energy: -1.042 local terms energy: -288.187845 where: bonds (distance) C4'-P energy: -48.905 bonds (distance) P-C4' energy: -52.961 flat angles C4'-P-C4' energy: -59.679 flat angles P-C4'-P energy: -38.319 tors. eta vs tors. theta energy: -88.324 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -1038.798882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.798882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.798882 (E_RNA) where: Base-Base interactions energy: -623.274 where: short stacking energy: -269.833 Base-Backbone interact. energy: -0.643 local terms energy: -279.882180 where: bonds (distance) C4'-P energy: -45.527 bonds (distance) P-C4' energy: -55.027 flat angles C4'-P-C4' energy: -57.080 flat angles P-C4'-P energy: -42.340 tors. eta vs tors. theta energy: -79.908 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -991.644423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.644423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.844423 (E_RNA) where: Base-Base interactions energy: -593.034 where: short stacking energy: -261.021 Base-Backbone interact. energy: -0.160 local terms energy: -261.650898 where: bonds (distance) C4'-P energy: -47.025 bonds (distance) P-C4' energy: -47.236 flat angles C4'-P-C4' energy: -57.843 flat angles P-C4'-P energy: -32.878 tors. eta vs tors. theta energy: -76.668 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -902.358430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.358430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.558430 (E_RNA) where: Base-Base interactions energy: -520.903 where: short stacking energy: -239.713 Base-Backbone interact. energy: -0.433 local terms energy: -244.222435 where: bonds (distance) C4'-P energy: -49.847 bonds (distance) P-C4' energy: -44.788 flat angles C4'-P-C4' energy: -60.331 flat angles P-C4'-P energy: -32.000 tors. eta vs tors. theta energy: -57.256 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -885.585587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.585587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.785587 (E_RNA) where: Base-Base interactions energy: -510.849 where: short stacking energy: -236.408 Base-Backbone interact. energy: -0.263 local terms energy: -237.673815 where: bonds (distance) C4'-P energy: -42.074 bonds (distance) P-C4' energy: -52.698 flat angles C4'-P-C4' energy: -52.414 flat angles P-C4'-P energy: -29.522 tors. eta vs tors. theta energy: -60.966 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -886.246009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.246009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.246009 (E_RNA) where: Base-Base interactions energy: -508.825 where: short stacking energy: -234.908 Base-Backbone interact. energy: -0.460 local terms energy: -241.961160 where: bonds (distance) C4'-P energy: -46.497 bonds (distance) P-C4' energy: -40.474 flat angles C4'-P-C4' energy: -51.259 flat angles P-C4'-P energy: -36.690 tors. eta vs tors. theta energy: -67.042 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -766.782262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.782262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.182262 (E_RNA) where: Base-Base interactions energy: -439.933 where: short stacking energy: -169.417 Base-Backbone interact. energy: -0.872 local terms energy: -196.377906 where: bonds (distance) C4'-P energy: -51.140 bonds (distance) P-C4' energy: -31.671 flat angles C4'-P-C4' energy: -53.218 flat angles P-C4'-P energy: -21.227 tors. eta vs tors. theta energy: -39.121 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -768.264213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.264213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.864213 (E_RNA) where: Base-Base interactions energy: -442.161 where: short stacking energy: -171.228 Base-Backbone interact. energy: -0.765 local terms energy: -193.938308 where: bonds (distance) C4'-P energy: -40.606 bonds (distance) P-C4' energy: -48.474 flat angles C4'-P-C4' energy: -46.943 flat angles P-C4'-P energy: -20.801 tors. eta vs tors. theta energy: -37.114 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -736.353704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.353704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.353704 (E_RNA) where: Base-Base interactions energy: -427.590 where: short stacking energy: -169.861 Base-Backbone interact. energy: 0.438 local terms energy: -174.201748 where: bonds (distance) C4'-P energy: -33.491 bonds (distance) P-C4' energy: -32.967 flat angles C4'-P-C4' energy: -28.754 flat angles P-C4'-P energy: -40.591 tors. eta vs tors. theta energy: -38.398 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -1095.109338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.109338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.309338 (E_RNA) where: Base-Base interactions energy: -663.689 where: short stacking energy: -289.024 Base-Backbone interact. energy: -0.512 local terms energy: -294.107762 where: bonds (distance) C4'-P energy: -48.935 bonds (distance) P-C4' energy: -54.184 flat angles C4'-P-C4' energy: -60.701 flat angles P-C4'-P energy: -46.085 tors. eta vs tors. theta energy: -84.204 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -1073.878649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.878649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.878649 (E_RNA) where: Base-Base interactions energy: -664.671 where: short stacking energy: -280.523 Base-Backbone interact. energy: -0.150 local terms energy: -274.058090 where: bonds (distance) C4'-P energy: -43.927 bonds (distance) P-C4' energy: -44.932 flat angles C4'-P-C4' energy: -60.495 flat angles P-C4'-P energy: -48.133 tors. eta vs tors. theta energy: -76.571 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -1031.496130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.496130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.696130 (E_RNA) where: Base-Base interactions energy: -622.948 where: short stacking energy: -259.692 Base-Backbone interact. energy: -0.757 local terms energy: -270.991687 where: bonds (distance) C4'-P energy: -44.562 bonds (distance) P-C4' energy: -45.533 flat angles C4'-P-C4' energy: -59.688 flat angles P-C4'-P energy: -43.647 tors. eta vs tors. theta energy: -77.562 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -988.413250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.413250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.613250 (E_RNA) where: Base-Base interactions energy: -601.898 where: short stacking energy: -251.173 Base-Backbone interact. energy: -0.230 local terms energy: -249.484840 where: bonds (distance) C4'-P energy: -38.900 bonds (distance) P-C4' energy: -54.325 flat angles C4'-P-C4' energy: -60.499 flat angles P-C4'-P energy: -35.725 tors. eta vs tors. theta energy: -60.036 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -881.910715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.910715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.910715 (E_RNA) where: Base-Base interactions energy: -505.140 where: short stacking energy: -224.321 Base-Backbone interact. energy: -1.474 local terms energy: -240.297143 where: bonds (distance) C4'-P energy: -56.156 bonds (distance) P-C4' energy: -44.717 flat angles C4'-P-C4' energy: -42.157 flat angles P-C4'-P energy: -38.500 tors. eta vs tors. theta energy: -58.767 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -877.258942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.258942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.858942 (E_RNA) where: Base-Base interactions energy: -508.765 where: short stacking energy: -225.018 Base-Backbone interact. energy: 0.169 local terms energy: -237.263262 where: bonds (distance) C4'-P energy: -40.711 bonds (distance) P-C4' energy: -49.654 flat angles C4'-P-C4' energy: -53.786 flat angles P-C4'-P energy: -36.406 tors. eta vs tors. theta energy: -56.707 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -848.993617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.993617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.393617 (E_RNA) where: Base-Base interactions energy: -479.068 where: short stacking energy: -206.558 Base-Backbone interact. energy: -0.394 local terms energy: -239.932449 where: bonds (distance) C4'-P energy: -44.535 bonds (distance) P-C4' energy: -52.041 flat angles C4'-P-C4' energy: -54.171 flat angles P-C4'-P energy: -29.433 tors. eta vs tors. theta energy: -59.753 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -789.501919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.501919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.301919 (E_RNA) where: Base-Base interactions energy: -439.871 where: short stacking energy: -183.398 Base-Backbone interact. energy: -0.709 local terms energy: -215.722304 where: bonds (distance) C4'-P energy: -39.414 bonds (distance) P-C4' energy: -59.285 flat angles C4'-P-C4' energy: -47.795 flat angles P-C4'-P energy: -25.779 tors. eta vs tors. theta energy: -43.450 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -754.527033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.527033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.127033 (E_RNA) where: Base-Base interactions energy: -416.223 where: short stacking energy: -172.354 Base-Backbone interact. energy: 0.188 local terms energy: -207.092146 where: bonds (distance) C4'-P energy: -39.852 bonds (distance) P-C4' energy: -44.610 flat angles C4'-P-C4' energy: -52.786 flat angles P-C4'-P energy: -34.770 tors. eta vs tors. theta energy: -35.075 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -743.296245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.296245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.296245 (E_RNA) where: Base-Base interactions energy: -389.236 where: short stacking energy: -145.649 Base-Backbone interact. energy: 1.104 local terms energy: -220.164091 where: bonds (distance) C4'-P energy: -48.496 bonds (distance) P-C4' energy: -55.808 flat angles C4'-P-C4' energy: -46.522 flat angles P-C4'-P energy: -37.135 tors. eta vs tors. theta energy: -32.202 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -1085.097670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.097670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.297670 (E_RNA) where: Base-Base interactions energy: -663.076 where: short stacking energy: -277.418 Base-Backbone interact. energy: 1.742 local terms energy: -286.964208 where: bonds (distance) C4'-P energy: -49.763 bonds (distance) P-C4' energy: -54.393 flat angles C4'-P-C4' energy: -56.833 flat angles P-C4'-P energy: -47.549 tors. eta vs tors. theta energy: -78.426 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -1079.586801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.586801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.386801 (E_RNA) where: Base-Base interactions energy: -662.609 where: short stacking energy: -275.949 Base-Backbone interact. energy: -0.246 local terms energy: -283.531976 where: bonds (distance) C4'-P energy: -53.357 bonds (distance) P-C4' energy: -47.795 flat angles C4'-P-C4' energy: -59.581 flat angles P-C4'-P energy: -43.846 tors. eta vs tors. theta energy: -78.954 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -1021.421587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.421587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.621587 (E_RNA) where: Base-Base interactions energy: -615.652 where: short stacking energy: -267.014 Base-Backbone interact. energy: -0.187 local terms energy: -268.782721 where: bonds (distance) C4'-P energy: -42.378 bonds (distance) P-C4' energy: -50.421 flat angles C4'-P-C4' energy: -55.090 flat angles P-C4'-P energy: -40.238 tors. eta vs tors. theta energy: -80.656 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -978.726423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.726423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.526423 (E_RNA) where: Base-Base interactions energy: -587.944 where: short stacking energy: -241.846 Base-Backbone interact. energy: -0.542 local terms energy: -257.040325 where: bonds (distance) C4'-P energy: -37.691 bonds (distance) P-C4' energy: -56.502 flat angles C4'-P-C4' energy: -55.537 flat angles P-C4'-P energy: -39.923 tors. eta vs tors. theta energy: -67.388 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -909.109101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.109101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.309101 (E_RNA) where: Base-Base interactions energy: -518.412 where: short stacking energy: -225.431 Base-Backbone interact. energy: -0.027 local terms energy: -253.870327 where: bonds (distance) C4'-P energy: -41.588 bonds (distance) P-C4' energy: -45.542 flat angles C4'-P-C4' energy: -56.547 flat angles P-C4'-P energy: -41.489 tors. eta vs tors. theta energy: -68.705 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -858.350892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.350892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.350892 (E_RNA) where: Base-Base interactions energy: -492.546 where: short stacking energy: -222.841 Base-Backbone interact. energy: -0.357 local terms energy: -230.447844 where: bonds (distance) C4'-P energy: -44.334 bonds (distance) P-C4' energy: -49.565 flat angles C4'-P-C4' energy: -46.771 flat angles P-C4'-P energy: -33.788 tors. eta vs tors. theta energy: -55.991 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -851.328357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.328357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.528357 (E_RNA) where: Base-Base interactions energy: -488.668 where: short stacking energy: -218.176 Base-Backbone interact. energy: 0.244 local terms energy: -226.104448 where: bonds (distance) C4'-P energy: -34.003 bonds (distance) P-C4' energy: -46.745 flat angles C4'-P-C4' energy: -52.990 flat angles P-C4'-P energy: -33.402 tors. eta vs tors. theta energy: -58.964 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -807.383678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.383678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.383678 (E_RNA) where: Base-Base interactions energy: -462.693 where: short stacking energy: -191.144 Base-Backbone interact. energy: -1.292 local terms energy: -208.398440 where: bonds (distance) C4'-P energy: -42.148 bonds (distance) P-C4' energy: -42.874 flat angles C4'-P-C4' energy: -45.099 flat angles P-C4'-P energy: -33.254 tors. eta vs tors. theta energy: -45.024 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -767.434660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.434660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.234660 (E_RNA) where: Base-Base interactions energy: -426.295 where: short stacking energy: -175.295 Base-Backbone interact. energy: -0.080 local terms energy: -207.859582 where: bonds (distance) C4'-P energy: -44.036 bonds (distance) P-C4' energy: -48.646 flat angles C4'-P-C4' energy: -49.697 flat angles P-C4'-P energy: -29.747 tors. eta vs tors. theta energy: -35.734 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -741.095350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.095350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.495350 (E_RNA) where: Base-Base interactions energy: -423.155 where: short stacking energy: -157.329 Base-Backbone interact. energy: 0.853 local terms energy: -189.193039 where: bonds (distance) C4'-P energy: -39.459 bonds (distance) P-C4' energy: -38.269 flat angles C4'-P-C4' energy: -43.155 flat angles P-C4'-P energy: -32.573 tors. eta vs tors. theta energy: -35.736 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -1082.177476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.177476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.377476 (E_RNA) where: Base-Base interactions energy: -664.719 where: short stacking energy: -289.392 Base-Backbone interact. energy: -0.318 local terms energy: -280.340866 where: bonds (distance) C4'-P energy: -53.626 bonds (distance) P-C4' energy: -53.926 flat angles C4'-P-C4' energy: -53.340 flat angles P-C4'-P energy: -41.702 tors. eta vs tors. theta energy: -77.745 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -1066.985543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.985543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.985543 (E_RNA) where: Base-Base interactions energy: -648.541 where: short stacking energy: -277.735 Base-Backbone interact. energy: 1.346 local terms energy: -284.790242 where: bonds (distance) C4'-P energy: -47.914 bonds (distance) P-C4' energy: -51.198 flat angles C4'-P-C4' energy: -57.907 flat angles P-C4'-P energy: -46.333 tors. eta vs tors. theta energy: -81.438 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -1008.108686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.108686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.108686 (E_RNA) where: Base-Base interactions energy: -600.824 where: short stacking energy: -258.475 Base-Backbone interact. energy: -0.510 local terms energy: -271.774424 where: bonds (distance) C4'-P energy: -46.735 bonds (distance) P-C4' energy: -51.918 flat angles C4'-P-C4' energy: -51.469 flat angles P-C4'-P energy: -42.497 tors. eta vs tors. theta energy: -79.156 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -987.645437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.645437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.845437 (E_RNA) where: Base-Base interactions energy: -597.767 where: short stacking energy: -248.773 Base-Backbone interact. energy: 0.396 local terms energy: -253.474425 where: bonds (distance) C4'-P energy: -51.452 bonds (distance) P-C4' energy: -50.312 flat angles C4'-P-C4' energy: -56.903 flat angles P-C4'-P energy: -27.182 tors. eta vs tors. theta energy: -67.625 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -920.962024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.962024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.962024 (E_RNA) where: Base-Base interactions energy: -522.850 where: short stacking energy: -232.505 Base-Backbone interact. energy: -0.702 local terms energy: -262.410247 where: bonds (distance) C4'-P energy: -46.374 bonds (distance) P-C4' energy: -46.170 flat angles C4'-P-C4' energy: -57.261 flat angles P-C4'-P energy: -45.068 tors. eta vs tors. theta energy: -67.537 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -887.558689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.558689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.158689 (E_RNA) where: Base-Base interactions energy: -507.475 where: short stacking energy: -223.572 Base-Backbone interact. energy: 0.247 local terms energy: -248.930283 where: bonds (distance) C4'-P energy: -49.779 bonds (distance) P-C4' energy: -50.148 flat angles C4'-P-C4' energy: -47.640 flat angles P-C4'-P energy: -33.706 tors. eta vs tors. theta energy: -67.657 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -839.143313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.143313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.143313 (E_RNA) where: Base-Base interactions energy: -495.577 where: short stacking energy: -223.092 Base-Backbone interact. energy: -0.211 local terms energy: -217.355119 where: bonds (distance) C4'-P energy: -36.832 bonds (distance) P-C4' energy: -41.866 flat angles C4'-P-C4' energy: -51.146 flat angles P-C4'-P energy: -32.049 tors. eta vs tors. theta energy: -55.461 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -790.262746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.262746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.262746 (E_RNA) where: Base-Base interactions energy: -449.356 where: short stacking energy: -195.358 Base-Backbone interact. energy: -1.913 local terms energy: -212.994186 where: bonds (distance) C4'-P energy: -41.461 bonds (distance) P-C4' energy: -47.936 flat angles C4'-P-C4' energy: -49.963 flat angles P-C4'-P energy: -30.531 tors. eta vs tors. theta energy: -43.103 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -773.751546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.751546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.951546 (E_RNA) where: Base-Base interactions energy: -428.741 where: short stacking energy: -166.963 Base-Backbone interact. energy: -0.054 local terms energy: -208.156060 where: bonds (distance) C4'-P energy: -45.081 bonds (distance) P-C4' energy: -44.538 flat angles C4'-P-C4' energy: -47.075 flat angles P-C4'-P energy: -32.276 tors. eta vs tors. theta energy: -39.187 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -720.562147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.562147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.162147 (E_RNA) where: Base-Base interactions energy: -402.352 where: short stacking energy: -161.265 Base-Backbone interact. energy: 2.505 local terms energy: -189.314496 where: bonds (distance) C4'-P energy: -42.996 bonds (distance) P-C4' energy: -41.786 flat angles C4'-P-C4' energy: -44.462 flat angles P-C4'-P energy: -28.115 tors. eta vs tors. theta energy: -31.955 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -1067.208580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.208580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.208580 (E_RNA) where: Base-Base interactions energy: -648.361 where: short stacking energy: -283.112 Base-Backbone interact. energy: -1.799 local terms energy: -282.048498 where: bonds (distance) C4'-P energy: -47.535 bonds (distance) P-C4' energy: -55.322 flat angles C4'-P-C4' energy: -59.444 flat angles P-C4'-P energy: -39.041 tors. eta vs tors. theta energy: -80.707 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -1062.050003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.050003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.050003 (E_RNA) where: Base-Base interactions energy: -642.453 where: short stacking energy: -282.174 Base-Backbone interact. energy: -0.141 local terms energy: -284.455973 where: bonds (distance) C4'-P energy: -52.706 bonds (distance) P-C4' energy: -46.690 flat angles C4'-P-C4' energy: -59.839 flat angles P-C4'-P energy: -42.730 tors. eta vs tors. theta energy: -82.491 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -1000.128399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.128399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.128399 (E_RNA) where: Base-Base interactions energy: -588.938 where: short stacking energy: -254.239 Base-Backbone interact. energy: -0.180 local terms energy: -276.010836 where: bonds (distance) C4'-P energy: -51.466 bonds (distance) P-C4' energy: -53.797 flat angles C4'-P-C4' energy: -52.382 flat angles P-C4'-P energy: -46.028 tors. eta vs tors. theta energy: -72.337 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -993.161526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.161526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.361526 (E_RNA) where: Base-Base interactions energy: -597.541 where: short stacking energy: -258.488 Base-Backbone interact. energy: -1.312 local terms energy: -257.509114 where: bonds (distance) C4'-P energy: -42.462 bonds (distance) P-C4' energy: -52.314 flat angles C4'-P-C4' energy: -49.492 flat angles P-C4'-P energy: -38.615 tors. eta vs tors. theta energy: -74.626 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -920.161753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.161753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.361753 (E_RNA) where: Base-Base interactions energy: -515.854 where: short stacking energy: -229.672 Base-Backbone interact. energy: -0.005 local terms energy: -267.502028 where: bonds (distance) C4'-P energy: -46.964 bonds (distance) P-C4' energy: -48.225 flat angles C4'-P-C4' energy: -58.796 flat angles P-C4'-P energy: -45.733 tors. eta vs tors. theta energy: -67.783 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -899.247915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.247915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.647915 (E_RNA) where: Base-Base interactions energy: -514.439 where: short stacking energy: -228.713 Base-Backbone interact. energy: 0.608 local terms energy: -255.817372 where: bonds (distance) C4'-P energy: -46.460 bonds (distance) P-C4' energy: -46.864 flat angles C4'-P-C4' energy: -57.708 flat angles P-C4'-P energy: -36.178 tors. eta vs tors. theta energy: -68.608 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -810.498187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.498187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.698187 (E_RNA) where: Base-Base interactions energy: -473.050 where: short stacking energy: -201.903 Base-Backbone interact. energy: -1.715 local terms energy: -198.932803 where: bonds (distance) C4'-P energy: -47.401 bonds (distance) P-C4' energy: -29.969 flat angles C4'-P-C4' energy: -41.280 flat angles P-C4'-P energy: -30.292 tors. eta vs tors. theta energy: -49.991 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -806.055981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.055981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.455981 (E_RNA) where: Base-Base interactions energy: -449.920 where: short stacking energy: -191.896 Base-Backbone interact. energy: 0.207 local terms energy: -226.742820 where: bonds (distance) C4'-P energy: -47.957 bonds (distance) P-C4' energy: -47.304 flat angles C4'-P-C4' energy: -42.343 flat angles P-C4'-P energy: -33.215 tors. eta vs tors. theta energy: -55.923 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -752.920197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.920197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.720197 (E_RNA) where: Base-Base interactions energy: -414.364 where: short stacking energy: -159.193 Base-Backbone interact. energy: -1.633 local terms energy: -203.722471 where: bonds (distance) C4'-P energy: -45.745 bonds (distance) P-C4' energy: -48.844 flat angles C4'-P-C4' energy: -44.799 flat angles P-C4'-P energy: -22.120 tors. eta vs tors. theta energy: -42.215 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -741.029172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.029172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.629172 (E_RNA) where: Base-Base interactions energy: -405.548 where: short stacking energy: -158.771 Base-Backbone interact. energy: -1.041 local terms energy: -203.040893 where: bonds (distance) C4'-P energy: -40.953 bonds (distance) P-C4' energy: -47.720 flat angles C4'-P-C4' energy: -39.605 flat angles P-C4'-P energy: -35.727 tors. eta vs tors. theta energy: -39.036 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -1070.821509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.821509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.821509 (E_RNA) where: Base-Base interactions energy: -655.274 where: short stacking energy: -283.048 Base-Backbone interact. energy: 1.262 local terms energy: -281.809733 where: bonds (distance) C4'-P energy: -51.095 bonds (distance) P-C4' energy: -47.711 flat angles C4'-P-C4' energy: -57.906 flat angles P-C4'-P energy: -42.158 tors. eta vs tors. theta energy: -82.940 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -1063.227445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.227445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.427445 (E_RNA) where: Base-Base interactions energy: -639.363 where: short stacking energy: -282.299 Base-Backbone interact. energy: -0.963 local terms energy: -286.101850 where: bonds (distance) C4'-P energy: -48.744 bonds (distance) P-C4' energy: -45.494 flat angles C4'-P-C4' energy: -60.468 flat angles P-C4'-P energy: -43.257 tors. eta vs tors. theta energy: -88.138 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -1021.505044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.505044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.705044 (E_RNA) where: Base-Base interactions energy: -615.743 where: short stacking energy: -250.688 Base-Backbone interact. energy: -0.981 local terms energy: -267.981417 where: bonds (distance) C4'-P energy: -49.179 bonds (distance) P-C4' energy: -47.740 flat angles C4'-P-C4' energy: -52.636 flat angles P-C4'-P energy: -36.780 tors. eta vs tors. theta energy: -81.647 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -967.202183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.202183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.802183 (E_RNA) where: Base-Base interactions energy: -579.156 where: short stacking energy: -242.897 Base-Backbone interact. energy: -0.988 local terms energy: -255.657919 where: bonds (distance) C4'-P energy: -38.759 bonds (distance) P-C4' energy: -47.933 flat angles C4'-P-C4' energy: -56.615 flat angles P-C4'-P energy: -42.732 tors. eta vs tors. theta energy: -69.620 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -906.106016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.106016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.906016 (E_RNA) where: Base-Base interactions energy: -535.993 where: short stacking energy: -233.306 Base-Backbone interact. energy: -0.558 local terms energy: -236.354986 where: bonds (distance) C4'-P energy: -43.303 bonds (distance) P-C4' energy: -48.449 flat angles C4'-P-C4' energy: -43.792 flat angles P-C4'-P energy: -39.174 tors. eta vs tors. theta energy: -61.637 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -910.381798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.381798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.381798 (E_RNA) where: Base-Base interactions energy: -537.013 where: short stacking energy: -228.050 Base-Backbone interact. energy: 2.067 local terms energy: -240.435450 where: bonds (distance) C4'-P energy: -46.799 bonds (distance) P-C4' energy: -49.187 flat angles C4'-P-C4' energy: -51.224 flat angles P-C4'-P energy: -38.267 tors. eta vs tors. theta energy: -54.959 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -817.819104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.819104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.619104 (E_RNA) where: Base-Base interactions energy: -469.716 where: short stacking energy: -194.566 Base-Backbone interact. energy: 1.672 local terms energy: -216.574499 where: bonds (distance) C4'-P energy: -47.971 bonds (distance) P-C4' energy: -40.712 flat angles C4'-P-C4' energy: -51.141 flat angles P-C4'-P energy: -28.916 tors. eta vs tors. theta energy: -47.835 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -820.520910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.520910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.520910 (E_RNA) where: Base-Base interactions energy: -485.200 where: short stacking energy: -213.843 Base-Backbone interact. energy: -1.186 local terms energy: -199.135065 where: bonds (distance) C4'-P energy: -46.479 bonds (distance) P-C4' energy: -43.417 flat angles C4'-P-C4' energy: -43.418 flat angles P-C4'-P energy: -21.894 tors. eta vs tors. theta energy: -43.927 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -771.221188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.221188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.421188 (E_RNA) where: Base-Base interactions energy: -447.081 where: short stacking energy: -181.660 Base-Backbone interact. energy: 7.881 local terms energy: -195.220962 where: bonds (distance) C4'-P energy: -41.587 bonds (distance) P-C4' energy: -35.603 flat angles C4'-P-C4' energy: -49.809 flat angles P-C4'-P energy: -38.842 tors. eta vs tors. theta energy: -29.380 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -747.351099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.351099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.151099 (E_RNA) where: Base-Base interactions energy: -434.865 where: short stacking energy: -174.639 Base-Backbone interact. energy: -1.845 local terms energy: -177.441160 where: bonds (distance) C4'-P energy: -36.237 bonds (distance) P-C4' energy: -42.227 flat angles C4'-P-C4' energy: -38.140 flat angles P-C4'-P energy: -31.136 tors. eta vs tors. theta energy: -29.700 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -1089.099782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.099782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.299782 (E_RNA) where: Base-Base interactions energy: -658.644 where: short stacking energy: -287.772 Base-Backbone interact. energy: -0.700 local terms energy: -292.955085 where: bonds (distance) C4'-P energy: -55.506 bonds (distance) P-C4' energy: -48.548 flat angles C4'-P-C4' energy: -63.689 flat angles P-C4'-P energy: -44.414 tors. eta vs tors. theta energy: -80.797 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -1081.738685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.738685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.938685 (E_RNA) where: Base-Base interactions energy: -642.320 where: short stacking energy: -280.543 Base-Backbone interact. energy: -1.153 local terms energy: -301.465682 where: bonds (distance) C4'-P energy: -55.487 bonds (distance) P-C4' energy: -59.237 flat angles C4'-P-C4' energy: -60.118 flat angles P-C4'-P energy: -41.258 tors. eta vs tors. theta energy: -85.366 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -1046.278512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.278512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.478512 (E_RNA) where: Base-Base interactions energy: -644.174 where: short stacking energy: -271.345 Base-Backbone interact. energy: -2.177 local terms energy: -263.127861 where: bonds (distance) C4'-P energy: -45.797 bonds (distance) P-C4' energy: -41.667 flat angles C4'-P-C4' energy: -61.107 flat angles P-C4'-P energy: -37.442 tors. eta vs tors. theta energy: -77.116 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -975.461291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.461291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.461291 (E_RNA) where: Base-Base interactions energy: -590.963 where: short stacking energy: -258.054 Base-Backbone interact. energy: -0.675 local terms energy: -248.823625 where: bonds (distance) C4'-P energy: -58.200 bonds (distance) P-C4' energy: -40.649 flat angles C4'-P-C4' energy: -52.497 flat angles P-C4'-P energy: -28.312 tors. eta vs tors. theta energy: -69.165 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -885.230349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.230349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.030349 (E_RNA) where: Base-Base interactions energy: -506.156 where: short stacking energy: -235.357 Base-Backbone interact. energy: 1.862 local terms energy: -247.736358 where: bonds (distance) C4'-P energy: -45.106 bonds (distance) P-C4' energy: -56.805 flat angles C4'-P-C4' energy: -53.550 flat angles P-C4'-P energy: -26.145 tors. eta vs tors. theta energy: -66.130 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -879.991085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.991085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.791085 (E_RNA) where: Base-Base interactions energy: -513.865 where: short stacking energy: -212.637 Base-Backbone interact. energy: -1.136 local terms energy: -231.789579 where: bonds (distance) C4'-P energy: -44.673 bonds (distance) P-C4' energy: -51.655 flat angles C4'-P-C4' energy: -47.383 flat angles P-C4'-P energy: -30.066 tors. eta vs tors. theta energy: -58.013 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -813.138654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.138654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.138654 (E_RNA) where: Base-Base interactions energy: -461.247 where: short stacking energy: -191.303 Base-Backbone interact. energy: 2.222 local terms energy: -219.113703 where: bonds (distance) C4'-P energy: -46.848 bonds (distance) P-C4' energy: -45.141 flat angles C4'-P-C4' energy: -48.331 flat angles P-C4'-P energy: -25.663 tors. eta vs tors. theta energy: -53.130 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -809.019512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.019512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.019512 (E_RNA) where: Base-Base interactions energy: -457.658 where: short stacking energy: -179.044 Base-Backbone interact. energy: -0.747 local terms energy: -215.615031 where: bonds (distance) C4'-P energy: -47.701 bonds (distance) P-C4' energy: -47.206 flat angles C4'-P-C4' energy: -49.253 flat angles P-C4'-P energy: -34.476 tors. eta vs tors. theta energy: -36.979 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -770.927004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.927004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.127004 (E_RNA) where: Base-Base interactions energy: -452.517 where: short stacking energy: -188.503 Base-Backbone interact. energy: -0.081 local terms energy: -190.529389 where: bonds (distance) C4'-P energy: -39.723 bonds (distance) P-C4' energy: -37.963 flat angles C4'-P-C4' energy: -41.829 flat angles P-C4'-P energy: -27.547 tors. eta vs tors. theta energy: -43.468 Dist. restrs. and SS energy: -127.800 (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: 116 Temperature: 1.350000 Total energy: -750.594540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.594540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.394540 (E_RNA) where: Base-Base interactions energy: -417.942 where: short stacking energy: -175.730 Base-Backbone interact. energy: 0.773 local terms energy: -200.225701 where: bonds (distance) C4'-P energy: -38.105 bonds (distance) P-C4' energy: -52.125 flat angles C4'-P-C4' energy: -46.437 flat angles P-C4'-P energy: -28.228 tors. eta vs tors. theta energy: -35.330 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -1084.889738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.889738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.889738 (E_RNA) where: Base-Base interactions energy: -660.991 where: short stacking energy: -276.226 Base-Backbone interact. energy: 1.118 local terms energy: -290.016941 where: bonds (distance) C4'-P energy: -43.063 bonds (distance) P-C4' energy: -54.603 flat angles C4'-P-C4' energy: -56.481 flat angles P-C4'-P energy: -56.149 tors. eta vs tors. theta energy: -79.721 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -1060.201918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.201918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.201918 (E_RNA) where: Base-Base interactions energy: -634.874 where: short stacking energy: -285.764 Base-Backbone interact. energy: -1.254 local terms energy: -289.073999 where: bonds (distance) C4'-P energy: -49.469 bonds (distance) P-C4' energy: -47.898 flat angles C4'-P-C4' energy: -63.673 flat angles P-C4'-P energy: -43.759 tors. eta vs tors. theta energy: -84.275 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -1033.793937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.793937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.993937 (E_RNA) where: Base-Base interactions energy: -627.624 where: short stacking energy: -259.682 Base-Backbone interact. energy: -0.270 local terms energy: -278.099022 where: bonds (distance) C4'-P energy: -51.210 bonds (distance) P-C4' energy: -53.843 flat angles C4'-P-C4' energy: -57.290 flat angles P-C4'-P energy: -44.189 tors. eta vs tors. theta energy: -71.566 Dist. restrs. and SS energy: -127.800 (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: 117 Temperature: 1.050000 Total energy: -980.091682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.091682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.291682 (E_RNA) where: Base-Base interactions energy: -587.065 where: short stacking energy: -248.991 Base-Backbone interact. energy: -0.278 local terms energy: -255.948738 where: bonds (distance) C4'-P energy: -49.822 bonds (distance) P-C4' energy: -47.057 flat angles C4'-P-C4' energy: -53.116 flat angles P-C4'-P energy: -36.460 tors. eta vs tors. theta energy: -69.494 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -891.982222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.982222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.182222 (E_RNA) where: Base-Base interactions energy: -506.916 where: short stacking energy: -223.455 Base-Backbone interact. energy: -0.841 local terms energy: -247.424698 where: bonds (distance) C4'-P energy: -39.431 bonds (distance) P-C4' energy: -52.612 flat angles C4'-P-C4' energy: -57.896 flat angles P-C4'-P energy: -38.437 tors. eta vs tors. theta energy: -59.050 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -852.986599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.986599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.786599 (E_RNA) where: Base-Base interactions energy: -490.561 where: short stacking energy: -209.314 Base-Backbone interact. energy: -1.431 local terms energy: -227.795437 where: bonds (distance) C4'-P energy: -39.886 bonds (distance) P-C4' energy: -49.676 flat angles C4'-P-C4' energy: -48.184 flat angles P-C4'-P energy: -32.060 tors. eta vs tors. theta energy: -57.990 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -829.570519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.570519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.570519 (E_RNA) where: Base-Base interactions energy: -466.641 where: short stacking energy: -198.659 Base-Backbone interact. energy: -1.462 local terms energy: -226.467095 where: bonds (distance) C4'-P energy: -37.349 bonds (distance) P-C4' energy: -42.139 flat angles C4'-P-C4' energy: -51.591 flat angles P-C4'-P energy: -35.355 tors. eta vs tors. theta energy: -60.032 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -798.898301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.898301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.098301 (E_RNA) where: Base-Base interactions energy: -443.397 where: short stacking energy: -189.479 Base-Backbone interact. energy: -1.083 local terms energy: -217.618308 where: bonds (distance) C4'-P energy: -40.188 bonds (distance) P-C4' energy: -52.417 flat angles C4'-P-C4' energy: -51.631 flat angles P-C4'-P energy: -28.133 tors. eta vs tors. theta energy: -45.249 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -766.241539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.241539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.241539 (E_RNA) where: Base-Base interactions energy: -443.488 where: short stacking energy: -175.017 Base-Backbone interact. energy: -0.945 local terms energy: -186.808187 where: bonds (distance) C4'-P energy: -23.089 bonds (distance) P-C4' energy: -41.310 flat angles C4'-P-C4' energy: -49.345 flat angles P-C4'-P energy: -34.454 tors. eta vs tors. theta energy: -38.610 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -731.977454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.977454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.377454 (E_RNA) where: Base-Base interactions energy: -409.301 where: short stacking energy: -167.716 Base-Backbone interact. energy: -1.560 local terms energy: -191.516395 where: bonds (distance) C4'-P energy: -47.755 bonds (distance) P-C4' energy: -33.722 flat angles C4'-P-C4' energy: -48.183 flat angles P-C4'-P energy: -33.066 tors. eta vs tors. theta energy: -28.790 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -1077.601613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.601613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.801613 (E_RNA) where: Base-Base interactions energy: -647.775 where: short stacking energy: -278.325 Base-Backbone interact. energy: -1.083 local terms energy: -291.943634 where: bonds (distance) C4'-P energy: -56.550 bonds (distance) P-C4' energy: -58.888 flat angles C4'-P-C4' energy: -59.632 flat angles P-C4'-P energy: -36.524 tors. eta vs tors. theta energy: -80.349 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -1068.998134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.998134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.198134 (E_RNA) where: Base-Base interactions energy: -635.425 where: short stacking energy: -276.863 Base-Backbone interact. energy: -1.343 local terms energy: -295.430421 where: bonds (distance) C4'-P energy: -47.686 bonds (distance) P-C4' energy: -55.539 flat angles C4'-P-C4' energy: -63.182 flat angles P-C4'-P energy: -46.939 tors. eta vs tors. theta energy: -82.085 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -1035.172661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.172661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.172661 (E_RNA) where: Base-Base interactions energy: -624.477 where: short stacking energy: -262.456 Base-Backbone interact. energy: 0.757 local terms energy: -276.452695 where: bonds (distance) C4'-P energy: -56.022 bonds (distance) P-C4' energy: -56.025 flat angles C4'-P-C4' energy: -55.672 flat angles P-C4'-P energy: -32.926 tors. eta vs tors. theta energy: -75.808 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -972.406268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.406268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.406268 (E_RNA) where: Base-Base interactions energy: -574.039 where: short stacking energy: -241.846 Base-Backbone interact. energy: -0.880 local terms energy: -262.487324 where: bonds (distance) C4'-P energy: -51.607 bonds (distance) P-C4' energy: -51.229 flat angles C4'-P-C4' energy: -56.363 flat angles P-C4'-P energy: -39.106 tors. eta vs tors. theta energy: -64.181 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -907.511558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.511558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.311558 (E_RNA) where: Base-Base interactions energy: -524.219 where: short stacking energy: -234.937 Base-Backbone interact. energy: 0.231 local terms energy: -250.323502 where: bonds (distance) C4'-P energy: -51.964 bonds (distance) P-C4' energy: -43.582 flat angles C4'-P-C4' energy: -52.829 flat angles P-C4'-P energy: -40.704 tors. eta vs tors. theta energy: -61.245 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -854.398227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.398227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.398227 (E_RNA) where: Base-Base interactions energy: -484.609 where: short stacking energy: -206.151 Base-Backbone interact. energy: -1.398 local terms energy: -233.391279 where: bonds (distance) C4'-P energy: -44.002 bonds (distance) P-C4' energy: -39.662 flat angles C4'-P-C4' energy: -55.152 flat angles P-C4'-P energy: -38.069 tors. eta vs tors. theta energy: -56.505 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -819.755791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.755791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.755791 (E_RNA) where: Base-Base interactions energy: -469.568 where: short stacking energy: -198.933 Base-Backbone interact. energy: 1.042 local terms energy: -216.229846 where: bonds (distance) C4'-P energy: -46.590 bonds (distance) P-C4' energy: -39.418 flat angles C4'-P-C4' energy: -49.227 flat angles P-C4'-P energy: -33.452 tors. eta vs tors. theta energy: -47.542 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -849.201704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.201704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.001704 (E_RNA) where: Base-Base interactions energy: -495.952 where: short stacking energy: -217.510 Base-Backbone interact. energy: -1.233 local terms energy: -218.816750 where: bonds (distance) C4'-P energy: -46.159 bonds (distance) P-C4' energy: -40.029 flat angles C4'-P-C4' energy: -50.108 flat angles P-C4'-P energy: -21.667 tors. eta vs tors. theta energy: -60.853 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -732.171911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.171911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.971911 (E_RNA) where: Base-Base interactions energy: -411.360 where: short stacking energy: -169.101 Base-Backbone interact. energy: -1.498 local terms energy: -186.113847 where: bonds (distance) C4'-P energy: -36.973 bonds (distance) P-C4' energy: -50.570 flat angles C4'-P-C4' energy: -35.433 flat angles P-C4'-P energy: -37.665 tors. eta vs tors. theta energy: -25.473 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -752.440839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.440839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.440839 (E_RNA) where: Base-Base interactions energy: -431.758 where: short stacking energy: -174.497 Base-Backbone interact. energy: -2.257 local terms energy: -183.425630 where: bonds (distance) C4'-P energy: -30.824 bonds (distance) P-C4' energy: -43.162 flat angles C4'-P-C4' energy: -53.813 flat angles P-C4'-P energy: -21.799 tors. eta vs tors. theta energy: -33.827 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -1053.285830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.285830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.485830 (E_RNA) where: Base-Base interactions energy: -619.024 where: short stacking energy: -264.064 Base-Backbone interact. energy: -1.204 local terms energy: -296.258013 where: bonds (distance) C4'-P energy: -59.407 bonds (distance) P-C4' energy: -53.276 flat angles C4'-P-C4' energy: -59.807 flat angles P-C4'-P energy: -45.869 tors. eta vs tors. theta energy: -77.899 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -1059.045823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.045823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.245823 (E_RNA) where: Base-Base interactions energy: -651.280 where: short stacking energy: -264.653 Base-Backbone interact. energy: 3.786 local terms energy: -274.752673 where: bonds (distance) C4'-P energy: -52.159 bonds (distance) P-C4' energy: -51.009 flat angles C4'-P-C4' energy: -58.738 flat angles P-C4'-P energy: -35.955 tors. eta vs tors. theta energy: -76.891 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -1035.415208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.415208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.415208 (E_RNA) where: Base-Base interactions energy: -634.482 where: short stacking energy: -272.114 Base-Backbone interact. energy: -0.794 local terms energy: -265.139565 where: bonds (distance) C4'-P energy: -42.593 bonds (distance) P-C4' energy: -57.784 flat angles C4'-P-C4' energy: -48.428 flat angles P-C4'-P energy: -34.965 tors. eta vs tors. theta energy: -81.370 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -979.726833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.726833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.926833 (E_RNA) where: Base-Base interactions energy: -607.124 where: short stacking energy: -260.712 Base-Backbone interact. energy: 0.533 local terms energy: -236.336447 where: bonds (distance) C4'-P energy: -40.655 bonds (distance) P-C4' energy: -43.024 flat angles C4'-P-C4' energy: -45.107 flat angles P-C4'-P energy: -38.479 tors. eta vs tors. theta energy: -69.072 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -902.315393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.315393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.515393 (E_RNA) where: Base-Base interactions energy: -528.668 where: short stacking energy: -237.354 Base-Backbone interact. energy: -0.778 local terms energy: -236.068949 where: bonds (distance) C4'-P energy: -55.143 bonds (distance) P-C4' energy: -36.567 flat angles C4'-P-C4' energy: -48.012 flat angles P-C4'-P energy: -33.730 tors. eta vs tors. theta energy: -62.617 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -870.067577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.067577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.867577 (E_RNA) where: Base-Base interactions energy: -482.761 where: short stacking energy: -207.625 Base-Backbone interact. energy: -0.240 local terms energy: -253.866446 where: bonds (distance) C4'-P energy: -57.695 bonds (distance) P-C4' energy: -49.372 flat angles C4'-P-C4' energy: -47.853 flat angles P-C4'-P energy: -34.558 tors. eta vs tors. theta energy: -64.388 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -843.318183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.318183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.518183 (E_RNA) where: Base-Base interactions energy: -481.783 where: short stacking energy: -199.304 Base-Backbone interact. energy: -1.084 local terms energy: -223.651218 where: bonds (distance) C4'-P energy: -44.043 bonds (distance) P-C4' energy: -50.376 flat angles C4'-P-C4' energy: -46.684 flat angles P-C4'-P energy: -30.345 tors. eta vs tors. theta energy: -52.203 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -831.522530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.522530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.522530 (E_RNA) where: Base-Base interactions energy: -483.763 where: short stacking energy: -206.218 Base-Backbone interact. energy: 1.208 local terms energy: -213.967605 where: bonds (distance) C4'-P energy: -39.019 bonds (distance) P-C4' energy: -44.643 flat angles C4'-P-C4' energy: -40.865 flat angles P-C4'-P energy: -36.263 tors. eta vs tors. theta energy: -53.178 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -755.643730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.643730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.043730 (E_RNA) where: Base-Base interactions energy: -418.166 where: short stacking energy: -162.923 Base-Backbone interact. energy: 3.083 local terms energy: -210.961394 where: bonds (distance) C4'-P energy: -54.510 bonds (distance) P-C4' energy: -47.381 flat angles C4'-P-C4' energy: -50.370 flat angles P-C4'-P energy: -20.892 tors. eta vs tors. theta energy: -37.808 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -726.979806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.979806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.979806 (E_RNA) where: Base-Base interactions energy: -397.861 where: short stacking energy: -165.518 Base-Backbone interact. energy: -0.928 local terms energy: -202.190330 where: bonds (distance) C4'-P energy: -49.302 bonds (distance) P-C4' energy: -47.648 flat angles C4'-P-C4' energy: -40.380 flat angles P-C4'-P energy: -25.471 tors. eta vs tors. theta energy: -39.389 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -1083.102233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.102233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.102233 (E_RNA) where: Base-Base interactions energy: -649.665 where: short stacking energy: -287.996 Base-Backbone interact. energy: -0.691 local terms energy: -297.746034 where: bonds (distance) C4'-P energy: -49.256 bonds (distance) P-C4' energy: -55.217 flat angles C4'-P-C4' energy: -62.298 flat angles P-C4'-P energy: -40.607 tors. eta vs tors. theta energy: -90.368 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -1032.857085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.857085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.857085 (E_RNA) where: Base-Base interactions energy: -621.958 where: short stacking energy: -269.137 Base-Backbone interact. energy: -0.957 local terms energy: -274.942074 where: bonds (distance) C4'-P energy: -53.230 bonds (distance) P-C4' energy: -48.224 flat angles C4'-P-C4' energy: -59.649 flat angles P-C4'-P energy: -38.775 tors. eta vs tors. theta energy: -75.065 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -1024.966911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.966911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.766911 (E_RNA) where: Base-Base interactions energy: -608.846 where: short stacking energy: -259.733 Base-Backbone interact. energy: -0.025 local terms energy: -282.895403 where: bonds (distance) C4'-P energy: -53.436 bonds (distance) P-C4' energy: -54.104 flat angles C4'-P-C4' energy: -50.724 flat angles P-C4'-P energy: -42.442 tors. eta vs tors. theta energy: -82.190 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -973.998419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.998419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.998419 (E_RNA) where: Base-Base interactions energy: -582.905 where: short stacking energy: -230.291 Base-Backbone interact. energy: -0.632 local terms energy: -255.461380 where: bonds (distance) C4'-P energy: -49.748 bonds (distance) P-C4' energy: -47.365 flat angles C4'-P-C4' energy: -50.571 flat angles P-C4'-P energy: -41.747 tors. eta vs tors. theta energy: -66.031 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -904.193850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.193850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.793850 (E_RNA) where: Base-Base interactions energy: -536.430 where: short stacking energy: -237.210 Base-Backbone interact. energy: 0.559 local terms energy: -236.922940 where: bonds (distance) C4'-P energy: -42.700 bonds (distance) P-C4' energy: -54.750 flat angles C4'-P-C4' energy: -46.413 flat angles P-C4'-P energy: -33.010 tors. eta vs tors. theta energy: -60.050 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -902.498316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.498316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.498316 (E_RNA) where: Base-Base interactions energy: -504.050 where: short stacking energy: -231.971 Base-Backbone interact. energy: -0.221 local terms energy: -263.227004 where: bonds (distance) C4'-P energy: -50.301 bonds (distance) P-C4' energy: -44.808 flat angles C4'-P-C4' energy: -58.574 flat angles P-C4'-P energy: -38.482 tors. eta vs tors. theta energy: -71.062 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -852.724725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.724725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.524725 (E_RNA) where: Base-Base interactions energy: -490.673 where: short stacking energy: -199.999 Base-Backbone interact. energy: 1.442 local terms energy: -230.293535 where: bonds (distance) C4'-P energy: -46.501 bonds (distance) P-C4' energy: -48.244 flat angles C4'-P-C4' energy: -52.464 flat angles P-C4'-P energy: -26.621 tors. eta vs tors. theta energy: -56.463 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -810.441231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.441231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.641231 (E_RNA) where: Base-Base interactions energy: -447.196 where: short stacking energy: -190.735 Base-Backbone interact. energy: 0.910 local terms energy: -227.355214 where: bonds (distance) C4'-P energy: -46.750 bonds (distance) P-C4' energy: -38.816 flat angles C4'-P-C4' energy: -57.485 flat angles P-C4'-P energy: -33.467 tors. eta vs tors. theta energy: -50.836 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -747.667614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.667614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.667614 (E_RNA) where: Base-Base interactions energy: -404.867 where: short stacking energy: -181.676 Base-Backbone interact. energy: -1.428 local terms energy: -206.372494 where: bonds (distance) C4'-P energy: -52.068 bonds (distance) P-C4' energy: -45.253 flat angles C4'-P-C4' energy: -42.311 flat angles P-C4'-P energy: -30.112 tors. eta vs tors. theta energy: -36.628 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -737.434464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.434464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.634464 (E_RNA) where: Base-Base interactions energy: -417.805 where: short stacking energy: -160.020 Base-Backbone interact. energy: -1.476 local terms energy: -181.354054 where: bonds (distance) C4'-P energy: -31.953 bonds (distance) P-C4' energy: -42.434 flat angles C4'-P-C4' energy: -46.120 flat angles P-C4'-P energy: -27.552 tors. eta vs tors. theta energy: -33.296 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -1094.331302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.331302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.531302 (E_RNA) where: Base-Base interactions energy: -661.277 where: short stacking energy: -296.604 Base-Backbone interact. energy: -0.244 local terms energy: -296.010362 where: bonds (distance) C4'-P energy: -54.967 bonds (distance) P-C4' energy: -53.687 flat angles C4'-P-C4' energy: -59.105 flat angles P-C4'-P energy: -41.724 tors. eta vs tors. theta energy: -86.527 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -1032.734506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.734506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.934506 (E_RNA) where: Base-Base interactions energy: -624.537 where: short stacking energy: -260.665 Base-Backbone interact. energy: -0.678 local terms energy: -270.719323 where: bonds (distance) C4'-P energy: -52.725 bonds (distance) P-C4' energy: -44.771 flat angles C4'-P-C4' energy: -57.055 flat angles P-C4'-P energy: -40.276 tors. eta vs tors. theta energy: -75.892 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -1024.758376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.758376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.758376 (E_RNA) where: Base-Base interactions energy: -623.588 where: short stacking energy: -274.610 Base-Backbone interact. energy: -0.166 local terms energy: -266.004412 where: bonds (distance) C4'-P energy: -43.269 bonds (distance) P-C4' energy: -52.058 flat angles C4'-P-C4' energy: -56.455 flat angles P-C4'-P energy: -36.934 tors. eta vs tors. theta energy: -77.288 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -995.539583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.539583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.339583 (E_RNA) where: Base-Base interactions energy: -587.242 where: short stacking energy: -234.838 Base-Backbone interact. energy: -0.401 local terms energy: -274.696694 where: bonds (distance) C4'-P energy: -54.752 bonds (distance) P-C4' energy: -48.803 flat angles C4'-P-C4' energy: -57.394 flat angles P-C4'-P energy: -39.577 tors. eta vs tors. theta energy: -74.171 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -919.528947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.528947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.128947 (E_RNA) where: Base-Base interactions energy: -531.700 where: short stacking energy: -230.086 Base-Backbone interact. energy: -0.122 local terms energy: -256.307549 where: bonds (distance) C4'-P energy: -47.684 bonds (distance) P-C4' energy: -45.479 flat angles C4'-P-C4' energy: -57.172 flat angles P-C4'-P energy: -37.740 tors. eta vs tors. theta energy: -68.233 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -876.321353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.321353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.521353 (E_RNA) where: Base-Base interactions energy: -490.260 where: short stacking energy: -226.861 Base-Backbone interact. energy: -0.267 local terms energy: -248.993828 where: bonds (distance) C4'-P energy: -53.316 bonds (distance) P-C4' energy: -47.880 flat angles C4'-P-C4' energy: -53.290 flat angles P-C4'-P energy: -28.465 tors. eta vs tors. theta energy: -66.042 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -873.364009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.364009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.764009 (E_RNA) where: Base-Base interactions energy: -498.152 where: short stacking energy: -223.728 Base-Backbone interact. energy: -0.041 local terms energy: -245.571144 where: bonds (distance) C4'-P energy: -43.721 bonds (distance) P-C4' energy: -48.372 flat angles C4'-P-C4' energy: -51.578 flat angles P-C4'-P energy: -32.398 tors. eta vs tors. theta energy: -69.502 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -789.698758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.698758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.698758 (E_RNA) where: Base-Base interactions energy: -454.404 where: short stacking energy: -188.291 Base-Backbone interact. energy: -0.449 local terms energy: -199.845648 where: bonds (distance) C4'-P energy: -35.775 bonds (distance) P-C4' energy: -52.289 flat angles C4'-P-C4' energy: -47.523 flat angles P-C4'-P energy: -31.352 tors. eta vs tors. theta energy: -32.907 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -746.999025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.999025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.199025 (E_RNA) where: Base-Base interactions energy: -406.387 where: short stacking energy: -172.582 Base-Backbone interact. energy: 0.207 local terms energy: -204.018386 where: bonds (distance) C4'-P energy: -45.264 bonds (distance) P-C4' energy: -36.965 flat angles C4'-P-C4' energy: -55.333 flat angles P-C4'-P energy: -20.849 tors. eta vs tors. theta energy: -45.607 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -751.832952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.832952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.632952 (E_RNA) where: Base-Base interactions energy: -432.571 where: short stacking energy: -185.838 Base-Backbone interact. energy: 0.333 local terms energy: -186.394975 where: bonds (distance) C4'-P energy: -29.684 bonds (distance) P-C4' energy: -37.709 flat angles C4'-P-C4' energy: -45.203 flat angles P-C4'-P energy: -30.913 tors. eta vs tors. theta energy: -42.886 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -1087.595959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.595959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.595959 (E_RNA) where: Base-Base interactions energy: -662.598 where: short stacking energy: -284.601 Base-Backbone interact. energy: -1.252 local terms energy: -288.746632 where: bonds (distance) C4'-P energy: -49.852 bonds (distance) P-C4' energy: -53.445 flat angles C4'-P-C4' energy: -50.488 flat angles P-C4'-P energy: -44.951 tors. eta vs tors. theta energy: -90.010 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -1057.590352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.590352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.390352 (E_RNA) where: Base-Base interactions energy: -645.855 where: short stacking energy: -289.141 Base-Backbone interact. energy: -1.231 local terms energy: -277.304794 where: bonds (distance) C4'-P energy: -46.724 bonds (distance) P-C4' energy: -50.165 flat angles C4'-P-C4' energy: -56.679 flat angles P-C4'-P energy: -42.365 tors. eta vs tors. theta energy: -81.372 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -1020.328994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.328994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.528994 (E_RNA) where: Base-Base interactions energy: -608.065 where: short stacking energy: -265.348 Base-Backbone interact. energy: 0.636 local terms energy: -276.099917 where: bonds (distance) C4'-P energy: -53.761 bonds (distance) P-C4' energy: -46.546 flat angles C4'-P-C4' energy: -61.275 flat angles P-C4'-P energy: -39.994 tors. eta vs tors. theta energy: -74.525 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -992.994259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.994259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.994259 (E_RNA) where: Base-Base interactions energy: -599.739 where: short stacking energy: -252.213 Base-Backbone interact. energy: -0.458 local terms energy: -257.796953 where: bonds (distance) C4'-P energy: -45.910 bonds (distance) P-C4' energy: -47.420 flat angles C4'-P-C4' energy: -58.012 flat angles P-C4'-P energy: -32.993 tors. eta vs tors. theta energy: -73.461 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -928.528680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.528680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.728680 (E_RNA) where: Base-Base interactions energy: -524.157 where: short stacking energy: -220.942 Base-Backbone interact. energy: -0.770 local terms energy: -266.802093 where: bonds (distance) C4'-P energy: -45.315 bonds (distance) P-C4' energy: -50.034 flat angles C4'-P-C4' energy: -56.333 flat angles P-C4'-P energy: -44.774 tors. eta vs tors. theta energy: -70.347 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -879.439691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.439691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.439691 (E_RNA) where: Base-Base interactions energy: -502.649 where: short stacking energy: -216.191 Base-Backbone interact. energy: 0.184 local terms energy: -241.975317 where: bonds (distance) C4'-P energy: -50.087 bonds (distance) P-C4' energy: -45.986 flat angles C4'-P-C4' energy: -53.397 flat angles P-C4'-P energy: -36.439 tors. eta vs tors. theta energy: -56.067 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -794.687681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.687681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.087681 (E_RNA) where: Base-Base interactions energy: -457.606 where: short stacking energy: -195.707 Base-Backbone interact. energy: 0.553 local terms energy: -208.034960 where: bonds (distance) C4'-P energy: -43.949 bonds (distance) P-C4' energy: -52.794 flat angles C4'-P-C4' energy: -48.922 flat angles P-C4'-P energy: -23.527 tors. eta vs tors. theta energy: -38.843 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -811.093913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.093913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.093913 (E_RNA) where: Base-Base interactions energy: -466.372 where: short stacking energy: -175.987 Base-Backbone interact. energy: -0.752 local terms energy: -208.969774 where: bonds (distance) C4'-P energy: -31.300 bonds (distance) P-C4' energy: -52.936 flat angles C4'-P-C4' energy: -41.969 flat angles P-C4'-P energy: -30.170 tors. eta vs tors. theta energy: -52.596 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -789.595742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.595742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.595742 (E_RNA) where: Base-Base interactions energy: -440.489 where: short stacking energy: -187.843 Base-Backbone interact. energy: -0.135 local terms energy: -213.971391 where: bonds (distance) C4'-P energy: -45.231 bonds (distance) P-C4' energy: -43.485 flat angles C4'-P-C4' energy: -33.472 flat angles P-C4'-P energy: -32.427 tors. eta vs tors. theta energy: -59.357 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -776.350531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.350531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.750531 (E_RNA) where: Base-Base interactions energy: -450.650 where: short stacking energy: -192.709 Base-Backbone interact. energy: -1.401 local terms energy: -194.698853 where: bonds (distance) C4'-P energy: -39.727 bonds (distance) P-C4' energy: -42.523 flat angles C4'-P-C4' energy: -50.140 flat angles P-C4'-P energy: -23.075 tors. eta vs tors. theta energy: -39.235 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -1077.321034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.321034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.121034 (E_RNA) where: Base-Base interactions energy: -655.174 where: short stacking energy: -272.258 Base-Backbone interact. energy: 0.636 local terms energy: -289.583030 where: bonds (distance) C4'-P energy: -51.732 bonds (distance) P-C4' energy: -56.896 flat angles C4'-P-C4' energy: -60.029 flat angles P-C4'-P energy: -42.585 tors. eta vs tors. theta energy: -78.342 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -1065.788789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.788789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.788789 (E_RNA) where: Base-Base interactions energy: -641.410 where: short stacking energy: -274.485 Base-Backbone interact. energy: -0.387 local terms energy: -288.992213 where: bonds (distance) C4'-P energy: -53.755 bonds (distance) P-C4' energy: -56.364 flat angles C4'-P-C4' energy: -52.329 flat angles P-C4'-P energy: -46.037 tors. eta vs tors. theta energy: -80.508 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -1017.260169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.260169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.060169 (E_RNA) where: Base-Base interactions energy: -616.603 where: short stacking energy: -273.594 Base-Backbone interact. energy: -0.588 local terms energy: -266.869105 where: bonds (distance) C4'-P energy: -49.710 bonds (distance) P-C4' energy: -47.595 flat angles C4'-P-C4' energy: -52.112 flat angles P-C4'-P energy: -42.268 tors. eta vs tors. theta energy: -75.184 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -1004.383625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.383625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.583625 (E_RNA) where: Base-Base interactions energy: -604.191 where: short stacking energy: -252.014 Base-Backbone interact. energy: -0.069 local terms energy: -263.323614 where: bonds (distance) C4'-P energy: -47.177 bonds (distance) P-C4' energy: -51.863 flat angles C4'-P-C4' energy: -61.507 flat angles P-C4'-P energy: -33.346 tors. eta vs tors. theta energy: -69.431 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -919.069637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.069637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.269637 (E_RNA) where: Base-Base interactions energy: -542.733 where: short stacking energy: -237.808 Base-Backbone interact. energy: -0.527 local terms energy: -239.009784 where: bonds (distance) C4'-P energy: -47.696 bonds (distance) P-C4' energy: -50.344 flat angles C4'-P-C4' energy: -42.191 flat angles P-C4'-P energy: -42.328 tors. eta vs tors. theta energy: -56.452 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -920.519174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.519174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.519174 (E_RNA) where: Base-Base interactions energy: -544.292 where: short stacking energy: -235.431 Base-Backbone interact. energy: -1.665 local terms energy: -239.561985 where: bonds (distance) C4'-P energy: -45.834 bonds (distance) P-C4' energy: -38.337 flat angles C4'-P-C4' energy: -56.280 flat angles P-C4'-P energy: -35.664 tors. eta vs tors. theta energy: -63.447 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -824.958387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.958387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.558387 (E_RNA) where: Base-Base interactions energy: -463.919 where: short stacking energy: -212.922 Base-Backbone interact. energy: -1.114 local terms energy: -228.525371 where: bonds (distance) C4'-P energy: -40.939 bonds (distance) P-C4' energy: -48.047 flat angles C4'-P-C4' energy: -49.573 flat angles P-C4'-P energy: -30.745 tors. eta vs tors. theta energy: -59.222 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -830.604440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.604440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.404440 (E_RNA) where: Base-Base interactions energy: -466.740 where: short stacking energy: -220.338 Base-Backbone interact. energy: 0.502 local terms energy: -231.166545 where: bonds (distance) C4'-P energy: -41.914 bonds (distance) P-C4' energy: -55.326 flat angles C4'-P-C4' energy: -52.519 flat angles P-C4'-P energy: -24.858 tors. eta vs tors. theta energy: -56.550 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -742.299872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.299872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.499872 (E_RNA) where: Base-Base interactions energy: -390.352 where: short stacking energy: -161.121 Base-Backbone interact. energy: -0.602 local terms energy: -214.545927 where: bonds (distance) C4'-P energy: -51.875 bonds (distance) P-C4' energy: -49.707 flat angles C4'-P-C4' energy: -51.169 flat angles P-C4'-P energy: -26.510 tors. eta vs tors. theta energy: -35.285 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -793.248206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.248206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.448206 (E_RNA) where: Base-Base interactions energy: -459.700 where: short stacking energy: -191.609 Base-Backbone interact. energy: 1.569 local terms energy: -198.317232 where: bonds (distance) C4'-P energy: -37.241 bonds (distance) P-C4' energy: -41.892 flat angles C4'-P-C4' energy: -47.761 flat angles P-C4'-P energy: -25.575 tors. eta vs tors. theta energy: -45.849 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -1078.137002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.137002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.137002 (E_RNA) where: Base-Base interactions energy: -645.756 where: short stacking energy: -277.667 Base-Backbone interact. energy: 0.446 local terms energy: -297.826741 where: bonds (distance) C4'-P energy: -56.986 bonds (distance) P-C4' energy: -50.412 flat angles C4'-P-C4' energy: -64.022 flat angles P-C4'-P energy: -40.996 tors. eta vs tors. theta energy: -85.410 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -1050.671743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.671743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.871743 (E_RNA) where: Base-Base interactions energy: -633.017 where: short stacking energy: -274.275 Base-Backbone interact. energy: -1.130 local terms energy: -279.724486 where: bonds (distance) C4'-P energy: -53.692 bonds (distance) P-C4' energy: -45.479 flat angles C4'-P-C4' energy: -64.052 flat angles P-C4'-P energy: -40.688 tors. eta vs tors. theta energy: -75.814 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -1032.496114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.496114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.296114 (E_RNA) where: Base-Base interactions energy: -617.555 where: short stacking energy: -271.550 Base-Backbone interact. energy: -0.823 local terms energy: -280.918385 where: bonds (distance) C4'-P energy: -51.182 bonds (distance) P-C4' energy: -53.542 flat angles C4'-P-C4' energy: -59.371 flat angles P-C4'-P energy: -31.944 tors. eta vs tors. theta energy: -84.879 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -1009.620872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.620872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.420872 (E_RNA) where: Base-Base interactions energy: -617.241 where: short stacking energy: -258.818 Base-Backbone interact. energy: -0.849 local terms energy: -258.330918 where: bonds (distance) C4'-P energy: -47.174 bonds (distance) P-C4' energy: -48.957 flat angles C4'-P-C4' energy: -61.723 flat angles P-C4'-P energy: -26.540 tors. eta vs tors. theta energy: -73.936 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -911.029395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.029395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.029395 (E_RNA) where: Base-Base interactions energy: -532.695 where: short stacking energy: -220.612 Base-Backbone interact. energy: -1.763 local terms energy: -241.571177 where: bonds (distance) C4'-P energy: -47.332 bonds (distance) P-C4' energy: -38.390 flat angles C4'-P-C4' energy: -58.035 flat angles P-C4'-P energy: -37.177 tors. eta vs tors. theta energy: -60.636 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -905.503774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.503774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.503774 (E_RNA) where: Base-Base interactions energy: -529.488 where: short stacking energy: -221.527 Base-Backbone interact. energy: -0.779 local terms energy: -240.236365 where: bonds (distance) C4'-P energy: -43.901 bonds (distance) P-C4' energy: -45.210 flat angles C4'-P-C4' energy: -52.956 flat angles P-C4'-P energy: -35.183 tors. eta vs tors. theta energy: -62.986 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -840.110754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.110754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.310754 (E_RNA) where: Base-Base interactions energy: -492.051 where: short stacking energy: -217.165 Base-Backbone interact. energy: -0.185 local terms energy: -211.074185 where: bonds (distance) C4'-P energy: -36.148 bonds (distance) P-C4' energy: -43.363 flat angles C4'-P-C4' energy: -43.669 flat angles P-C4'-P energy: -30.310 tors. eta vs tors. theta energy: -57.584 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -848.162772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.162772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.962772 (E_RNA) where: Base-Base interactions energy: -472.181 where: short stacking energy: -210.267 Base-Backbone interact. energy: 0.445 local terms energy: -243.227000 where: bonds (distance) C4'-P energy: -49.711 bonds (distance) P-C4' energy: -45.626 flat angles C4'-P-C4' energy: -48.429 flat angles P-C4'-P energy: -43.390 tors. eta vs tors. theta energy: -56.071 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -763.261181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.261181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.861181 (E_RNA) where: Base-Base interactions energy: -412.333 where: short stacking energy: -180.305 Base-Backbone interact. energy: 0.048 local terms energy: -219.576258 where: bonds (distance) C4'-P energy: -52.617 bonds (distance) P-C4' energy: -43.450 flat angles C4'-P-C4' energy: -37.867 flat angles P-C4'-P energy: -36.854 tors. eta vs tors. theta energy: -48.789 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -743.430965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.430965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.430965 (E_RNA) where: Base-Base interactions energy: -411.176 where: short stacking energy: -162.849 Base-Backbone interact. energy: 0.411 local terms energy: -197.665552 where: bonds (distance) C4'-P energy: -48.373 bonds (distance) P-C4' energy: -49.277 flat angles C4'-P-C4' energy: -43.313 flat angles P-C4'-P energy: -23.431 tors. eta vs tors. theta energy: -33.271 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -1084.080945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.080945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.080945 (E_RNA) where: Base-Base interactions energy: -662.324 where: short stacking energy: -287.819 Base-Backbone interact. energy: -0.671 local terms energy: -286.085851 where: bonds (distance) C4'-P energy: -47.810 bonds (distance) P-C4' energy: -52.751 flat angles C4'-P-C4' energy: -61.076 flat angles P-C4'-P energy: -38.202 tors. eta vs tors. theta energy: -86.247 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -1060.465615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.465615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.065615 (E_RNA) where: Base-Base interactions energy: -646.806 where: short stacking energy: -292.580 Base-Backbone interact. energy: -0.716 local terms energy: -281.543447 where: bonds (distance) C4'-P energy: -39.000 bonds (distance) P-C4' energy: -51.380 flat angles C4'-P-C4' energy: -60.757 flat angles P-C4'-P energy: -46.512 tors. eta vs tors. theta energy: -83.895 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -1013.240810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.240810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.240810 (E_RNA) where: Base-Base interactions energy: -622.095 where: short stacking energy: -255.335 Base-Backbone interact. energy: -1.354 local terms energy: -254.791775 where: bonds (distance) C4'-P energy: -47.031 bonds (distance) P-C4' energy: -50.443 flat angles C4'-P-C4' energy: -53.252 flat angles P-C4'-P energy: -34.249 tors. eta vs tors. theta energy: -69.816 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -984.789515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.789515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.789515 (E_RNA) where: Base-Base interactions energy: -590.559 where: short stacking energy: -244.375 Base-Backbone interact. energy: -0.766 local terms energy: -258.464147 where: bonds (distance) C4'-P energy: -45.950 bonds (distance) P-C4' energy: -59.777 flat angles C4'-P-C4' energy: -49.566 flat angles P-C4'-P energy: -39.062 tors. eta vs tors. theta energy: -64.110 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -939.237227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.237227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.437227 (E_RNA) where: Base-Base interactions energy: -555.950 where: short stacking energy: -243.053 Base-Backbone interact. energy: -0.777 local terms energy: -245.709981 where: bonds (distance) C4'-P energy: -47.338 bonds (distance) P-C4' energy: -41.303 flat angles C4'-P-C4' energy: -58.810 flat angles P-C4'-P energy: -33.445 tors. eta vs tors. theta energy: -64.814 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -879.992273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.992273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.192273 (E_RNA) where: Base-Base interactions energy: -485.571 where: short stacking energy: -199.872 Base-Backbone interact. energy: -0.533 local terms energy: -257.088014 where: bonds (distance) C4'-P energy: -43.564 bonds (distance) P-C4' energy: -55.426 flat angles C4'-P-C4' energy: -56.566 flat angles P-C4'-P energy: -40.838 tors. eta vs tors. theta energy: -60.694 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -858.772979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.772979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.772979 (E_RNA) where: Base-Base interactions energy: -501.379 where: short stacking energy: -199.688 Base-Backbone interact. energy: -0.421 local terms energy: -221.972832 where: bonds (distance) C4'-P energy: -46.073 bonds (distance) P-C4' energy: -40.680 flat angles C4'-P-C4' energy: -48.658 flat angles P-C4'-P energy: -38.077 tors. eta vs tors. theta energy: -48.485 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -801.752878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.752878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.752878 (E_RNA) where: Base-Base interactions energy: -446.362 where: short stacking energy: -177.895 Base-Backbone interact. energy: -1.937 local terms energy: -218.454026 where: bonds (distance) C4'-P energy: -46.341 bonds (distance) P-C4' energy: -48.739 flat angles C4'-P-C4' energy: -47.321 flat angles P-C4'-P energy: -28.835 tors. eta vs tors. theta energy: -47.218 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -797.207828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.207828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.007828 (E_RNA) where: Base-Base interactions energy: -449.526 where: short stacking energy: -181.590 Base-Backbone interact. energy: 1.774 local terms energy: -216.256593 where: bonds (distance) C4'-P energy: -44.211 bonds (distance) P-C4' energy: -34.378 flat angles C4'-P-C4' energy: -49.377 flat angles P-C4'-P energy: -32.578 tors. eta vs tors. theta energy: -55.712 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -729.732331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.732331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.332331 (E_RNA) where: Base-Base interactions energy: -414.367 where: short stacking energy: -160.240 Base-Backbone interact. energy: -1.284 local terms energy: -182.681367 where: bonds (distance) C4'-P energy: -36.596 bonds (distance) P-C4' energy: -33.099 flat angles C4'-P-C4' energy: -49.343 flat angles P-C4'-P energy: -26.737 tors. eta vs tors. theta energy: -36.906 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -1112.605117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.605117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.805117 (E_RNA) where: Base-Base interactions energy: -678.957 where: short stacking energy: -290.564 Base-Backbone interact. energy: -0.451 local terms energy: -296.397854 where: bonds (distance) C4'-P energy: -47.728 bonds (distance) P-C4' energy: -58.851 flat angles C4'-P-C4' energy: -60.060 flat angles P-C4'-P energy: -47.442 tors. eta vs tors. theta energy: -82.317 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -1044.685323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.685323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.485323 (E_RNA) where: Base-Base interactions energy: -626.560 where: short stacking energy: -277.265 Base-Backbone interact. energy: -1.119 local terms energy: -283.806101 where: bonds (distance) C4'-P energy: -55.073 bonds (distance) P-C4' energy: -49.940 flat angles C4'-P-C4' energy: -56.912 flat angles P-C4'-P energy: -41.859 tors. eta vs tors. theta energy: -80.022 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -1020.212355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.212355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.212355 (E_RNA) where: Base-Base interactions energy: -620.827 where: short stacking energy: -250.695 Base-Backbone interact. energy: -0.525 local terms energy: -263.859916 where: bonds (distance) C4'-P energy: -42.455 bonds (distance) P-C4' energy: -50.195 flat angles C4'-P-C4' energy: -58.806 flat angles P-C4'-P energy: -37.027 tors. eta vs tors. theta energy: -75.375 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -982.087772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.087772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.287772 (E_RNA) where: Base-Base interactions energy: -611.892 where: short stacking energy: -240.014 Base-Backbone interact. energy: -2.055 local terms energy: -231.340541 where: bonds (distance) C4'-P energy: -37.018 bonds (distance) P-C4' energy: -45.340 flat angles C4'-P-C4' energy: -53.095 flat angles P-C4'-P energy: -34.833 tors. eta vs tors. theta energy: -61.055 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -916.036697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.036697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.636697 (E_RNA) where: Base-Base interactions energy: -524.768 where: short stacking energy: -224.613 Base-Backbone interact. energy: -0.778 local terms energy: -259.091117 where: bonds (distance) C4'-P energy: -52.915 bonds (distance) P-C4' energy: -53.176 flat angles C4'-P-C4' energy: -53.949 flat angles P-C4'-P energy: -38.718 tors. eta vs tors. theta energy: -60.332 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -853.994043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.994043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.194043 (E_RNA) where: Base-Base interactions energy: -496.873 where: short stacking energy: -217.896 Base-Backbone interact. energy: 0.608 local terms energy: -220.929310 where: bonds (distance) C4'-P energy: -38.840 bonds (distance) P-C4' energy: -33.739 flat angles C4'-P-C4' energy: -48.458 flat angles P-C4'-P energy: -36.627 tors. eta vs tors. theta energy: -63.266 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -813.222017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.222017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.022017 (E_RNA) where: Base-Base interactions energy: -457.907 where: short stacking energy: -194.071 Base-Backbone interact. energy: -0.992 local terms energy: -221.123397 where: bonds (distance) C4'-P energy: -45.001 bonds (distance) P-C4' energy: -45.976 flat angles C4'-P-C4' energy: -54.027 flat angles P-C4'-P energy: -33.011 tors. eta vs tors. theta energy: -43.108 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -837.354209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.354209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.954209 (E_RNA) where: Base-Base interactions energy: -485.902 where: short stacking energy: -218.523 Base-Backbone interact. energy: 0.975 local terms energy: -221.027900 where: bonds (distance) C4'-P energy: -42.135 bonds (distance) P-C4' energy: -44.436 flat angles C4'-P-C4' energy: -51.429 flat angles P-C4'-P energy: -25.940 tors. eta vs tors. theta energy: -57.088 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -784.687293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.687293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.087293 (E_RNA) where: Base-Base interactions energy: -452.454 where: short stacking energy: -191.692 Base-Backbone interact. energy: -0.473 local terms energy: -202.161073 where: bonds (distance) C4'-P energy: -31.862 bonds (distance) P-C4' energy: -46.702 flat angles C4'-P-C4' energy: -45.003 flat angles P-C4'-P energy: -31.295 tors. eta vs tors. theta energy: -47.300 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -732.352103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.352103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.352103 (E_RNA) where: Base-Base interactions energy: -419.091 where: short stacking energy: -166.811 Base-Backbone interact. energy: -1.124 local terms energy: -177.136748 where: bonds (distance) C4'-P energy: -29.366 bonds (distance) P-C4' energy: -49.814 flat angles C4'-P-C4' energy: -45.431 flat angles P-C4'-P energy: -17.538 tors. eta vs tors. theta energy: -34.987 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -1090.766135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.766135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.766135 (E_RNA) where: Base-Base interactions energy: -648.150 where: short stacking energy: -276.762 Base-Backbone interact. energy: -0.510 local terms energy: -307.105703 where: bonds (distance) C4'-P energy: -56.119 bonds (distance) P-C4' energy: -52.217 flat angles C4'-P-C4' energy: -64.385 flat angles P-C4'-P energy: -48.404 tors. eta vs tors. theta energy: -85.980 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -1056.225434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.225434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.425434 (E_RNA) where: Base-Base interactions energy: -638.965 where: short stacking energy: -278.672 Base-Backbone interact. energy: -0.669 local terms energy: -279.791545 where: bonds (distance) C4'-P energy: -47.180 bonds (distance) P-C4' energy: -48.031 flat angles C4'-P-C4' energy: -58.196 flat angles P-C4'-P energy: -43.023 tors. eta vs tors. theta energy: -83.362 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -1037.273713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.273713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.473713 (E_RNA) where: Base-Base interactions energy: -634.517 where: short stacking energy: -248.956 Base-Backbone interact. energy: -0.708 local terms energy: -265.248535 where: bonds (distance) C4'-P energy: -46.824 bonds (distance) P-C4' energy: -53.568 flat angles C4'-P-C4' energy: -53.548 flat angles P-C4'-P energy: -43.627 tors. eta vs tors. theta energy: -67.681 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -957.318010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.318010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.318010 (E_RNA) where: Base-Base interactions energy: -577.791 where: short stacking energy: -247.825 Base-Backbone interact. energy: 1.524 local terms energy: -246.050914 where: bonds (distance) C4'-P energy: -43.776 bonds (distance) P-C4' energy: -38.094 flat angles C4'-P-C4' energy: -56.131 flat angles P-C4'-P energy: -35.287 tors. eta vs tors. theta energy: -72.762 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -951.243904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.243904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.043904 (E_RNA) where: Base-Base interactions energy: -571.204 where: short stacking energy: -250.437 Base-Backbone interact. energy: 4.339 local terms energy: -251.178872 where: bonds (distance) C4'-P energy: -49.873 bonds (distance) P-C4' energy: -48.129 flat angles C4'-P-C4' energy: -52.753 flat angles P-C4'-P energy: -29.755 tors. eta vs tors. theta energy: -70.668 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -834.261805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.261805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.061805 (E_RNA) where: Base-Base interactions energy: -486.939 where: short stacking energy: -218.561 Base-Backbone interact. energy: -0.740 local terms energy: -213.382695 where: bonds (distance) C4'-P energy: -37.531 bonds (distance) P-C4' energy: -55.335 flat angles C4'-P-C4' energy: -42.926 flat angles P-C4'-P energy: -22.290 tors. eta vs tors. theta energy: -55.301 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -837.350649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.350649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.350649 (E_RNA) where: Base-Base interactions energy: -473.808 where: short stacking energy: -201.552 Base-Backbone interact. energy: -0.521 local terms energy: -228.021669 where: bonds (distance) C4'-P energy: -41.940 bonds (distance) P-C4' energy: -57.987 flat angles C4'-P-C4' energy: -46.552 flat angles P-C4'-P energy: -22.696 tors. eta vs tors. theta energy: -58.846 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -803.535838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.535838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.935838 (E_RNA) where: Base-Base interactions energy: -462.308 where: short stacking energy: -212.891 Base-Backbone interact. energy: -0.369 local terms energy: -211.258942 where: bonds (distance) C4'-P energy: -42.580 bonds (distance) P-C4' energy: -43.183 flat angles C4'-P-C4' energy: -42.532 flat angles P-C4'-P energy: -32.968 tors. eta vs tors. theta energy: -49.996 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -751.143114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.143114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.943114 (E_RNA) where: Base-Base interactions energy: -438.772 where: short stacking energy: -197.839 Base-Backbone interact. energy: -0.598 local terms energy: -187.573846 where: bonds (distance) C4'-P energy: -32.355 bonds (distance) P-C4' energy: -34.845 flat angles C4'-P-C4' energy: -44.068 flat angles P-C4'-P energy: -28.137 tors. eta vs tors. theta energy: -48.168 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -748.076884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.076884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.076884 (E_RNA) where: Base-Base interactions energy: -444.707 where: short stacking energy: -179.686 Base-Backbone interact. energy: 3.593 local terms energy: -171.963232 where: bonds (distance) C4'-P energy: -45.951 bonds (distance) P-C4' energy: -39.176 flat angles C4'-P-C4' energy: -32.531 flat angles P-C4'-P energy: -17.883 tors. eta vs tors. theta energy: -36.423 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -1095.811137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.811137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.011137 (E_RNA) where: Base-Base interactions energy: -672.424 where: short stacking energy: -286.879 Base-Backbone interact. energy: -0.022 local terms energy: -286.564904 where: bonds (distance) C4'-P energy: -45.749 bonds (distance) P-C4' energy: -53.021 flat angles C4'-P-C4' energy: -60.333 flat angles P-C4'-P energy: -42.252 tors. eta vs tors. theta energy: -85.209 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -1056.549600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.549600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.549600 (E_RNA) where: Base-Base interactions energy: -633.993 where: short stacking energy: -282.396 Base-Backbone interact. energy: 0.618 local terms energy: -288.173861 where: bonds (distance) C4'-P energy: -49.001 bonds (distance) P-C4' energy: -54.579 flat angles C4'-P-C4' energy: -56.425 flat angles P-C4'-P energy: -47.299 tors. eta vs tors. theta energy: -80.870 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -1014.121597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.121597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.121597 (E_RNA) where: Base-Base interactions energy: -632.760 where: short stacking energy: -251.967 Base-Backbone interact. energy: 1.124 local terms energy: -247.485902 where: bonds (distance) C4'-P energy: -45.330 bonds (distance) P-C4' energy: -46.242 flat angles C4'-P-C4' energy: -52.164 flat angles P-C4'-P energy: -38.610 tors. eta vs tors. theta energy: -65.140 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -1003.789270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.789270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.789270 (E_RNA) where: Base-Base interactions energy: -607.777 where: short stacking energy: -262.026 Base-Backbone interact. energy: 1.163 local terms energy: -262.174933 where: bonds (distance) C4'-P energy: -40.964 bonds (distance) P-C4' energy: -51.760 flat angles C4'-P-C4' energy: -56.182 flat angles P-C4'-P energy: -39.863 tors. eta vs tors. theta energy: -73.406 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -965.327379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.327379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.527379 (E_RNA) where: Base-Base interactions energy: -569.713 where: short stacking energy: -237.042 Base-Backbone interact. energy: -1.531 local terms energy: -257.283255 where: bonds (distance) C4'-P energy: -50.665 bonds (distance) P-C4' energy: -52.964 flat angles C4'-P-C4' energy: -53.631 flat angles P-C4'-P energy: -35.264 tors. eta vs tors. theta energy: -64.759 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -833.543309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.543309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.143309 (E_RNA) where: Base-Base interactions energy: -490.813 where: short stacking energy: -197.370 Base-Backbone interact. energy: 2.622 local terms energy: -213.952031 where: bonds (distance) C4'-P energy: -47.435 bonds (distance) P-C4' energy: -43.747 flat angles C4'-P-C4' energy: -39.648 flat angles P-C4'-P energy: -35.523 tors. eta vs tors. theta energy: -47.599 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -833.837787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.837787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.437787 (E_RNA) where: Base-Base interactions energy: -482.802 where: short stacking energy: -208.069 Base-Backbone interact. energy: 3.307 local terms energy: -222.942748 where: bonds (distance) C4'-P energy: -43.217 bonds (distance) P-C4' energy: -42.250 flat angles C4'-P-C4' energy: -50.075 flat angles P-C4'-P energy: -23.272 tors. eta vs tors. theta energy: -64.129 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -846.896353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.896353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.896353 (E_RNA) where: Base-Base interactions energy: -494.935 where: short stacking energy: -213.015 Base-Backbone interact. energy: -0.146 local terms energy: -216.815129 where: bonds (distance) C4'-P energy: -43.125 bonds (distance) P-C4' energy: -35.141 flat angles C4'-P-C4' energy: -46.386 flat angles P-C4'-P energy: -36.709 tors. eta vs tors. theta energy: -55.454 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -780.782449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.782449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.582449 (E_RNA) where: Base-Base interactions energy: -434.551 where: short stacking energy: -182.602 Base-Backbone interact. energy: -0.947 local terms energy: -221.084059 where: bonds (distance) C4'-P energy: -49.690 bonds (distance) P-C4' energy: -39.282 flat angles C4'-P-C4' energy: -44.245 flat angles P-C4'-P energy: -30.214 tors. eta vs tors. theta energy: -57.652 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -766.893125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.893125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.893125 (E_RNA) where: Base-Base interactions energy: -431.626 where: short stacking energy: -169.106 Base-Backbone interact. energy: -0.701 local terms energy: -199.566661 where: bonds (distance) C4'-P energy: -37.400 bonds (distance) P-C4' energy: -45.997 flat angles C4'-P-C4' energy: -55.042 flat angles P-C4'-P energy: -27.434 tors. eta vs tors. theta energy: -33.694 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -1100.321394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.321394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.521394 (E_RNA) where: Base-Base interactions energy: -663.272 where: short stacking energy: -294.163 Base-Backbone interact. energy: -1.039 local terms energy: -299.210400 where: bonds (distance) C4'-P energy: -53.033 bonds (distance) P-C4' energy: -49.514 flat angles C4'-P-C4' energy: -63.520 flat angles P-C4'-P energy: -45.103 tors. eta vs tors. theta energy: -88.041 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -1047.992284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.992284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.192284 (E_RNA) where: Base-Base interactions energy: -635.270 where: short stacking energy: -280.114 Base-Backbone interact. energy: -1.113 local terms energy: -274.808483 where: bonds (distance) C4'-P energy: -52.476 bonds (distance) P-C4' energy: -52.699 flat angles C4'-P-C4' energy: -57.308 flat angles P-C4'-P energy: -34.528 tors. eta vs tors. theta energy: -77.799 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -1017.570845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.570845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.770845 (E_RNA) where: Base-Base interactions energy: -616.843 where: short stacking energy: -242.505 Base-Backbone interact. energy: -0.510 local terms energy: -263.417543 where: bonds (distance) C4'-P energy: -53.934 bonds (distance) P-C4' energy: -49.937 flat angles C4'-P-C4' energy: -60.090 flat angles P-C4'-P energy: -27.796 tors. eta vs tors. theta energy: -71.661 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -980.351640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.351640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.151640 (E_RNA) where: Base-Base interactions energy: -574.983 where: short stacking energy: -228.511 Base-Backbone interact. energy: -1.413 local terms energy: -270.755782 where: bonds (distance) C4'-P energy: -52.562 bonds (distance) P-C4' energy: -54.558 flat angles C4'-P-C4' energy: -56.449 flat angles P-C4'-P energy: -36.073 tors. eta vs tors. theta energy: -71.113 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -952.486384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.486384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.686384 (E_RNA) where: Base-Base interactions energy: -573.533 where: short stacking energy: -242.923 Base-Backbone interact. energy: 0.803 local terms energy: -242.957091 where: bonds (distance) C4'-P energy: -45.566 bonds (distance) P-C4' energy: -48.850 flat angles C4'-P-C4' energy: -43.110 flat angles P-C4'-P energy: -42.343 tors. eta vs tors. theta energy: -63.087 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -863.039637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.039637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.239637 (E_RNA) where: Base-Base interactions energy: -491.052 where: short stacking energy: -209.157 Base-Backbone interact. energy: 2.658 local terms energy: -237.845968 where: bonds (distance) C4'-P energy: -43.393 bonds (distance) P-C4' energy: -45.552 flat angles C4'-P-C4' energy: -52.280 flat angles P-C4'-P energy: -33.144 tors. eta vs tors. theta energy: -63.477 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -797.228959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.228959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.828959 (E_RNA) where: Base-Base interactions energy: -443.124 where: short stacking energy: -177.890 Base-Backbone interact. energy: -1.483 local terms energy: -221.221678 where: bonds (distance) C4'-P energy: -45.213 bonds (distance) P-C4' energy: -48.718 flat angles C4'-P-C4' energy: -50.407 flat angles P-C4'-P energy: -33.041 tors. eta vs tors. theta energy: -43.842 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -780.112200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.112200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.312200 (E_RNA) where: Base-Base interactions energy: -453.315 where: short stacking energy: -190.580 Base-Backbone interact. energy: -0.972 local terms energy: -207.025267 where: bonds (distance) C4'-P energy: -34.303 bonds (distance) P-C4' energy: -46.580 flat angles C4'-P-C4' energy: -47.235 flat angles P-C4'-P energy: -37.987 tors. eta vs tors. theta energy: -40.919 Dist. restrs. and SS energy: -118.800 (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: 129 Temperature: 1.300000 Total energy: -799.462530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.462530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.262530 (E_RNA) where: Base-Base interactions energy: -459.596 where: short stacking energy: -197.299 Base-Backbone interact. energy: -0.461 local terms energy: -206.204677 where: bonds (distance) C4'-P energy: -28.798 bonds (distance) P-C4' energy: -46.144 flat angles C4'-P-C4' energy: -44.935 flat angles P-C4'-P energy: -33.996 tors. eta vs tors. theta energy: -52.331 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -729.574594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.574594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.774594 (E_RNA) where: Base-Base interactions energy: -398.366 where: short stacking energy: -159.817 Base-Backbone interact. energy: 2.262 local terms energy: -196.671096 where: bonds (distance) C4'-P energy: -46.904 bonds (distance) P-C4' energy: -50.880 flat angles C4'-P-C4' energy: -46.984 flat angles P-C4'-P energy: -22.111 tors. eta vs tors. theta energy: -29.793 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -1095.373394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.373394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.573394 (E_RNA) where: Base-Base interactions energy: -666.910 where: short stacking energy: -289.073 Base-Backbone interact. energy: -0.988 local terms energy: -290.675178 where: bonds (distance) C4'-P energy: -51.981 bonds (distance) P-C4' energy: -50.873 flat angles C4'-P-C4' energy: -57.805 flat angles P-C4'-P energy: -45.762 tors. eta vs tors. theta energy: -84.254 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -1044.006070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.006070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.206070 (E_RNA) where: Base-Base interactions energy: -646.843 where: short stacking energy: -258.838 Base-Backbone interact. energy: -1.072 local terms energy: -259.291105 where: bonds (distance) C4'-P energy: -47.143 bonds (distance) P-C4' energy: -52.978 flat angles C4'-P-C4' energy: -59.735 flat angles P-C4'-P energy: -34.339 tors. eta vs tors. theta energy: -65.097 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -1012.382916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.382916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.382916 (E_RNA) where: Base-Base interactions energy: -606.544 where: short stacking energy: -257.996 Base-Backbone interact. energy: -0.466 local terms energy: -270.372359 where: bonds (distance) C4'-P energy: -49.571 bonds (distance) P-C4' energy: -48.540 flat angles C4'-P-C4' energy: -60.896 flat angles P-C4'-P energy: -40.715 tors. eta vs tors. theta energy: -70.651 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -1000.933198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.933198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.733198 (E_RNA) where: Base-Base interactions energy: -610.603 where: short stacking energy: -253.118 Base-Backbone interact. energy: -1.429 local terms energy: -255.700473 where: bonds (distance) C4'-P energy: -51.378 bonds (distance) P-C4' energy: -43.335 flat angles C4'-P-C4' energy: -50.181 flat angles P-C4'-P energy: -40.606 tors. eta vs tors. theta energy: -70.201 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -937.684502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.684502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.884502 (E_RNA) where: Base-Base interactions energy: -553.824 where: short stacking energy: -240.936 Base-Backbone interact. energy: -0.352 local terms energy: -246.708390 where: bonds (distance) C4'-P energy: -43.914 bonds (distance) P-C4' energy: -38.423 flat angles C4'-P-C4' energy: -58.982 flat angles P-C4'-P energy: -38.622 tors. eta vs tors. theta energy: -66.767 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -893.659458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.659458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.659458 (E_RNA) where: Base-Base interactions energy: -508.396 where: short stacking energy: -224.507 Base-Backbone interact. energy: -0.364 local terms energy: -249.900123 where: bonds (distance) C4'-P energy: -47.430 bonds (distance) P-C4' energy: -57.067 flat angles C4'-P-C4' energy: -54.720 flat angles P-C4'-P energy: -33.605 tors. eta vs tors. theta energy: -57.078 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -797.800538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.800538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.800538 (E_RNA) where: Base-Base interactions energy: -456.419 where: short stacking energy: -200.757 Base-Backbone interact. energy: -0.351 local terms energy: -206.030709 where: bonds (distance) C4'-P energy: -40.508 bonds (distance) P-C4' energy: -42.118 flat angles C4'-P-C4' energy: -36.426 flat angles P-C4'-P energy: -33.943 tors. eta vs tors. theta energy: -53.036 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -802.212133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.212133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.612133 (E_RNA) where: Base-Base interactions energy: -449.390 where: short stacking energy: -183.813 Base-Backbone interact. energy: -1.197 local terms energy: -222.025135 where: bonds (distance) C4'-P energy: -45.921 bonds (distance) P-C4' energy: -48.455 flat angles C4'-P-C4' energy: -46.261 flat angles P-C4'-P energy: -30.075 tors. eta vs tors. theta energy: -51.314 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -804.503925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.503925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.303925 (E_RNA) where: Base-Base interactions energy: -460.912 where: short stacking energy: -187.793 Base-Backbone interact. energy: -0.435 local terms energy: -209.956688 where: bonds (distance) C4'-P energy: -51.952 bonds (distance) P-C4' energy: -34.394 flat angles C4'-P-C4' energy: -42.841 flat angles P-C4'-P energy: -33.818 tors. eta vs tors. theta energy: -46.951 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -722.216931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.216931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.616931 (E_RNA) where: Base-Base interactions energy: -414.424 where: short stacking energy: -166.265 Base-Backbone interact. energy: -1.485 local terms energy: -176.708362 where: bonds (distance) C4'-P energy: -36.692 bonds (distance) P-C4' energy: -44.767 flat angles C4'-P-C4' energy: -45.956 flat angles P-C4'-P energy: -20.761 tors. eta vs tors. theta energy: -28.533 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -1082.937522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.937522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.137522 (E_RNA) where: Base-Base interactions energy: -650.326 where: short stacking energy: -294.552 Base-Backbone interact. energy: 0.607 local terms energy: -296.418482 where: bonds (distance) C4'-P energy: -53.788 bonds (distance) P-C4' energy: -53.978 flat angles C4'-P-C4' energy: -61.006 flat angles P-C4'-P energy: -42.612 tors. eta vs tors. theta energy: -85.035 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -1043.373635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.373635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.573635 (E_RNA) where: Base-Base interactions energy: -627.939 where: short stacking energy: -272.782 Base-Backbone interact. energy: -0.701 local terms energy: -277.933431 where: bonds (distance) C4'-P energy: -47.120 bonds (distance) P-C4' energy: -52.275 flat angles C4'-P-C4' energy: -56.575 flat angles P-C4'-P energy: -37.654 tors. eta vs tors. theta energy: -84.309 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -995.292573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.292573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.492573 (E_RNA) where: Base-Base interactions energy: -590.389 where: short stacking energy: -253.599 Base-Backbone interact. energy: -0.681 local terms energy: -267.422348 where: bonds (distance) C4'-P energy: -43.151 bonds (distance) P-C4' energy: -51.264 flat angles C4'-P-C4' energy: -59.986 flat angles P-C4'-P energy: -35.107 tors. eta vs tors. theta energy: -77.914 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -1004.918144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.918144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.118144 (E_RNA) where: Base-Base interactions energy: -628.021 where: short stacking energy: -270.838 Base-Backbone interact. energy: 0.943 local terms energy: -241.040044 where: bonds (distance) C4'-P energy: -44.382 bonds (distance) P-C4' energy: -48.957 flat angles C4'-P-C4' energy: -43.493 flat angles P-C4'-P energy: -29.683 tors. eta vs tors. theta energy: -74.525 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -942.232016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.232016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.232016 (E_RNA) where: Base-Base interactions energy: -545.213 where: short stacking energy: -233.158 Base-Backbone interact. energy: -0.357 local terms energy: -261.662805 where: bonds (distance) C4'-P energy: -57.357 bonds (distance) P-C4' energy: -48.119 flat angles C4'-P-C4' energy: -52.283 flat angles P-C4'-P energy: -38.991 tors. eta vs tors. theta energy: -64.912 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -878.739541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.739541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.739541 (E_RNA) where: Base-Base interactions energy: -514.514 where: short stacking energy: -218.246 Base-Backbone interact. energy: -1.123 local terms energy: -228.101930 where: bonds (distance) C4'-P energy: -47.253 bonds (distance) P-C4' energy: -53.700 flat angles C4'-P-C4' energy: -43.744 flat angles P-C4'-P energy: -27.912 tors. eta vs tors. theta energy: -55.492 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -782.905426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.905426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.105426 (E_RNA) where: Base-Base interactions energy: -424.900 where: short stacking energy: -172.936 Base-Backbone interact. energy: 0.889 local terms energy: -222.094633 where: bonds (distance) C4'-P energy: -41.084 bonds (distance) P-C4' energy: -48.269 flat angles C4'-P-C4' energy: -56.429 flat angles P-C4'-P energy: -35.259 tors. eta vs tors. theta energy: -41.053 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -829.150902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.150902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.750902 (E_RNA) where: Base-Base interactions energy: -494.054 where: short stacking energy: -225.385 Base-Backbone interact. energy: 1.250 local terms energy: -204.946883 where: bonds (distance) C4'-P energy: -28.513 bonds (distance) P-C4' energy: -37.708 flat angles C4'-P-C4' energy: -49.125 flat angles P-C4'-P energy: -30.244 tors. eta vs tors. theta energy: -59.357 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -789.148405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.148405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.748405 (E_RNA) where: Base-Base interactions energy: -452.733 where: short stacking energy: -195.316 Base-Backbone interact. energy: -0.704 local terms energy: -204.312029 where: bonds (distance) C4'-P energy: -39.406 bonds (distance) P-C4' energy: -42.892 flat angles C4'-P-C4' energy: -42.291 flat angles P-C4'-P energy: -32.966 tors. eta vs tors. theta energy: -46.758 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -735.831798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.831798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.831798 (E_RNA) where: Base-Base interactions energy: -405.748 where: short stacking energy: -169.785 Base-Backbone interact. energy: -2.510 local terms energy: -192.573962 where: bonds (distance) C4'-P energy: -31.399 bonds (distance) P-C4' energy: -52.560 flat angles C4'-P-C4' energy: -44.749 flat angles P-C4'-P energy: -27.550 tors. eta vs tors. theta energy: -36.316 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -1060.654167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.654167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.654167 (E_RNA) where: Base-Base interactions energy: -638.275 where: short stacking energy: -283.930 Base-Backbone interact. energy: -0.619 local terms energy: -286.759914 where: bonds (distance) C4'-P energy: -54.007 bonds (distance) P-C4' energy: -52.428 flat angles C4'-P-C4' energy: -57.530 flat angles P-C4'-P energy: -40.208 tors. eta vs tors. theta energy: -82.587 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -1066.515126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.515126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.515126 (E_RNA) where: Base-Base interactions energy: -650.207 where: short stacking energy: -290.738 Base-Backbone interact. energy: -0.527 local terms energy: -280.780562 where: bonds (distance) C4'-P energy: -47.316 bonds (distance) P-C4' energy: -50.964 flat angles C4'-P-C4' energy: -54.516 flat angles P-C4'-P energy: -41.019 tors. eta vs tors. theta energy: -86.966 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -1018.203169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.203169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.203169 (E_RNA) where: Base-Base interactions energy: -623.120 where: short stacking energy: -264.182 Base-Backbone interact. energy: -0.236 local terms energy: -259.847370 where: bonds (distance) C4'-P energy: -52.844 bonds (distance) P-C4' energy: -46.995 flat angles C4'-P-C4' energy: -57.401 flat angles P-C4'-P energy: -31.515 tors. eta vs tors. theta energy: -71.093 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -986.074760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.074760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.274760 (E_RNA) where: Base-Base interactions energy: -587.609 where: short stacking energy: -241.435 Base-Backbone interact. energy: -0.047 local terms energy: -261.618792 where: bonds (distance) C4'-P energy: -56.028 bonds (distance) P-C4' energy: -44.755 flat angles C4'-P-C4' energy: -52.548 flat angles P-C4'-P energy: -39.239 tors. eta vs tors. theta energy: -69.048 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -953.140266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.140266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.140266 (E_RNA) where: Base-Base interactions energy: -571.685 where: short stacking energy: -254.746 Base-Backbone interact. energy: -0.194 local terms energy: -246.260791 where: bonds (distance) C4'-P energy: -45.659 bonds (distance) P-C4' energy: -52.908 flat angles C4'-P-C4' energy: -50.985 flat angles P-C4'-P energy: -32.116 tors. eta vs tors. theta energy: -64.593 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -871.483074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.483074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.283074 (E_RNA) where: Base-Base interactions energy: -514.113 where: short stacking energy: -239.888 Base-Backbone interact. energy: -0.130 local terms energy: -224.040232 where: bonds (distance) C4'-P energy: -37.821 bonds (distance) P-C4' energy: -40.470 flat angles C4'-P-C4' energy: -42.786 flat angles P-C4'-P energy: -38.039 tors. eta vs tors. theta energy: -64.924 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -838.340400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.340400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.940400 (E_RNA) where: Base-Base interactions energy: -482.952 where: short stacking energy: -210.094 Base-Backbone interact. energy: -0.502 local terms energy: -223.486883 where: bonds (distance) C4'-P energy: -45.850 bonds (distance) P-C4' energy: -37.473 flat angles C4'-P-C4' energy: -49.918 flat angles P-C4'-P energy: -30.102 tors. eta vs tors. theta energy: -60.144 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -783.104819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.104819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.904819 (E_RNA) where: Base-Base interactions energy: -428.151 where: short stacking energy: -176.254 Base-Backbone interact. energy: 1.666 local terms energy: -223.419337 where: bonds (distance) C4'-P energy: -45.367 bonds (distance) P-C4' energy: -53.903 flat angles C4'-P-C4' energy: -42.508 flat angles P-C4'-P energy: -31.214 tors. eta vs tors. theta energy: -50.427 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -782.729986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.729986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.329986 (E_RNA) where: Base-Base interactions energy: -441.270 where: short stacking energy: -191.744 Base-Backbone interact. energy: -1.417 local terms energy: -217.643296 where: bonds (distance) C4'-P energy: -37.335 bonds (distance) P-C4' energy: -51.642 flat angles C4'-P-C4' energy: -45.788 flat angles P-C4'-P energy: -34.174 tors. eta vs tors. theta energy: -48.705 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: 10, replica: 2 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -723.306651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.306651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.906651 (E_RNA) where: Base-Base interactions energy: -397.943 where: short stacking energy: -166.689 Base-Backbone interact. energy: -0.512 local terms energy: -193.452168 where: bonds (distance) C4'-P energy: -25.488 bonds (distance) P-C4' energy: -53.028 flat angles C4'-P-C4' energy: -41.847 flat angles P-C4'-P energy: -36.259 tors. eta vs tors. theta energy: -36.831 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -1069.931836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.931836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.931836 (E_RNA) where: Base-Base interactions energy: -660.231 where: short stacking energy: -281.378 Base-Backbone interact. energy: 0.064 local terms energy: -274.765043 where: bonds (distance) C4'-P energy: -58.213 bonds (distance) P-C4' energy: -43.126 flat angles C4'-P-C4' energy: -59.986 flat angles P-C4'-P energy: -35.564 tors. eta vs tors. theta energy: -77.875 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -1057.250919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.250919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.450919 (E_RNA) where: Base-Base interactions energy: -641.589 where: short stacking energy: -273.876 Base-Backbone interact. energy: -0.141 local terms energy: -278.721120 where: bonds (distance) C4'-P energy: -55.042 bonds (distance) P-C4' energy: -50.223 flat angles C4'-P-C4' energy: -53.407 flat angles P-C4'-P energy: -38.194 tors. eta vs tors. theta energy: -81.855 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -1034.267088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.267088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.267088 (E_RNA) where: Base-Base interactions energy: -631.285 where: short stacking energy: -268.854 Base-Backbone interact. energy: -0.584 local terms energy: -267.397463 where: bonds (distance) C4'-P energy: -36.347 bonds (distance) P-C4' energy: -41.595 flat angles C4'-P-C4' energy: -57.394 flat angles P-C4'-P energy: -48.052 tors. eta vs tors. theta energy: -84.009 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -952.438866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.438866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.238866 (E_RNA) where: Base-Base interactions energy: -575.398 where: short stacking energy: -228.434 Base-Backbone interact. energy: -1.205 local terms energy: -242.635412 where: bonds (distance) C4'-P energy: -48.416 bonds (distance) P-C4' energy: -44.322 flat angles C4'-P-C4' energy: -56.259 flat angles P-C4'-P energy: -37.442 tors. eta vs tors. theta energy: -56.196 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -969.058223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.058223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.258223 (E_RNA) where: Base-Base interactions energy: -581.066 where: short stacking energy: -242.532 Base-Backbone interact. energy: -0.647 local terms energy: -250.545846 where: bonds (distance) C4'-P energy: -55.040 bonds (distance) P-C4' energy: -40.239 flat angles C4'-P-C4' energy: -47.858 flat angles P-C4'-P energy: -40.808 tors. eta vs tors. theta energy: -66.601 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -865.765500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.765500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.965500 (E_RNA) where: Base-Base interactions energy: -495.339 where: short stacking energy: -221.271 Base-Backbone interact. energy: -0.368 local terms energy: -233.258713 where: bonds (distance) C4'-P energy: -41.840 bonds (distance) P-C4' energy: -49.966 flat angles C4'-P-C4' energy: -47.030 flat angles P-C4'-P energy: -36.091 tors. eta vs tors. theta energy: -58.332 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -852.532169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.532169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.532169 (E_RNA) where: Base-Base interactions energy: -507.527 where: short stacking energy: -208.735 Base-Backbone interact. energy: 0.387 local terms energy: -210.391200 where: bonds (distance) C4'-P energy: -45.953 bonds (distance) P-C4' energy: -40.618 flat angles C4'-P-C4' energy: -47.860 flat angles P-C4'-P energy: -29.263 tors. eta vs tors. theta energy: -46.697 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -825.102891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.102891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.902891 (E_RNA) where: Base-Base interactions energy: -479.221 where: short stacking energy: -204.894 Base-Backbone interact. energy: 1.183 local terms energy: -213.864504 where: bonds (distance) C4'-P energy: -39.058 bonds (distance) P-C4' energy: -43.369 flat angles C4'-P-C4' energy: -61.134 flat angles P-C4'-P energy: -23.196 tors. eta vs tors. theta energy: -47.107 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -784.945386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.945386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.945386 (E_RNA) where: Base-Base interactions energy: -440.194 where: short stacking energy: -180.847 Base-Backbone interact. energy: 2.105 local terms energy: -211.856021 where: bonds (distance) C4'-P energy: -39.000 bonds (distance) P-C4' energy: -45.719 flat angles C4'-P-C4' energy: -52.057 flat angles P-C4'-P energy: -32.834 tors. eta vs tors. theta energy: -42.246 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -724.873995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.873995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.273995 (E_RNA) where: Base-Base interactions energy: -410.734 where: short stacking energy: -170.930 Base-Backbone interact. energy: 1.870 local terms energy: -186.410679 where: bonds (distance) C4'-P energy: -40.118 bonds (distance) P-C4' energy: -30.910 flat angles C4'-P-C4' energy: -48.711 flat angles P-C4'-P energy: -25.170 tors. eta vs tors. theta energy: -41.502 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -1069.135632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.135632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.135632 (E_RNA) where: Base-Base interactions energy: -650.503 where: short stacking energy: -292.911 Base-Backbone interact. energy: -0.222 local terms energy: -283.410928 where: bonds (distance) C4'-P energy: -45.654 bonds (distance) P-C4' energy: -50.861 flat angles C4'-P-C4' energy: -58.560 flat angles P-C4'-P energy: -43.939 tors. eta vs tors. theta energy: -84.396 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -1052.311626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.311626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.311626 (E_RNA) where: Base-Base interactions energy: -629.955 where: short stacking energy: -276.588 Base-Backbone interact. energy: 2.487 local terms energy: -289.843013 where: bonds (distance) C4'-P energy: -57.982 bonds (distance) P-C4' energy: -50.022 flat angles C4'-P-C4' energy: -62.090 flat angles P-C4'-P energy: -45.581 tors. eta vs tors. theta energy: -74.168 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -1026.180025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.180025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.380025 (E_RNA) where: Base-Base interactions energy: -616.674 where: short stacking energy: -278.182 Base-Backbone interact. energy: -0.036 local terms energy: -272.669304 where: bonds (distance) C4'-P energy: -52.965 bonds (distance) P-C4' energy: -42.495 flat angles C4'-P-C4' energy: -58.089 flat angles P-C4'-P energy: -39.383 tors. eta vs tors. theta energy: -79.738 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -954.081026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.081026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.081026 (E_RNA) where: Base-Base interactions energy: -570.236 where: short stacking energy: -254.727 Base-Backbone interact. energy: -1.097 local terms energy: -247.747745 where: bonds (distance) C4'-P energy: -43.549 bonds (distance) P-C4' energy: -55.951 flat angles C4'-P-C4' energy: -49.091 flat angles P-C4'-P energy: -26.090 tors. eta vs tors. theta energy: -73.066 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -958.993124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.993124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.993124 (E_RNA) where: Base-Base interactions energy: -573.868 where: short stacking energy: -236.029 Base-Backbone interact. energy: -0.903 local terms energy: -249.222363 where: bonds (distance) C4'-P energy: -45.216 bonds (distance) P-C4' energy: -53.997 flat angles C4'-P-C4' energy: -53.196 flat angles P-C4'-P energy: -34.920 tors. eta vs tors. theta energy: -61.893 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -869.338180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.338180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.538180 (E_RNA) where: Base-Base interactions energy: -505.542 where: short stacking energy: -199.496 Base-Backbone interact. energy: 0.026 local terms energy: -227.022677 where: bonds (distance) C4'-P energy: -41.150 bonds (distance) P-C4' energy: -47.776 flat angles C4'-P-C4' energy: -49.148 flat angles P-C4'-P energy: -38.227 tors. eta vs tors. theta energy: -50.721 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -837.892764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.892764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.692764 (E_RNA) where: Base-Base interactions energy: -480.043 where: short stacking energy: -206.998 Base-Backbone interact. energy: -0.874 local terms energy: -223.775957 where: bonds (distance) C4'-P energy: -47.725 bonds (distance) P-C4' energy: -48.468 flat angles C4'-P-C4' energy: -50.031 flat angles P-C4'-P energy: -23.842 tors. eta vs tors. theta energy: -53.710 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -820.744223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.744223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.944223 (E_RNA) where: Base-Base interactions energy: -472.911 where: short stacking energy: -185.366 Base-Backbone interact. energy: -1.032 local terms energy: -210.001096 where: bonds (distance) C4'-P energy: -42.235 bonds (distance) P-C4' energy: -41.203 flat angles C4'-P-C4' energy: -42.770 flat angles P-C4'-P energy: -39.079 tors. eta vs tors. theta energy: -44.714 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -769.518742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.518742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.518742 (E_RNA) where: Base-Base interactions energy: -431.789 where: short stacking energy: -164.175 Base-Backbone interact. energy: 0.564 local terms energy: -203.293472 where: bonds (distance) C4'-P energy: -45.737 bonds (distance) P-C4' energy: -43.527 flat angles C4'-P-C4' energy: -46.623 flat angles P-C4'-P energy: -29.637 tors. eta vs tors. theta energy: -37.770 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -759.868814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.868814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.468814 (E_RNA) where: Base-Base interactions energy: -425.909 where: short stacking energy: -172.405 Base-Backbone interact. energy: 1.090 local terms energy: -203.649630 where: bonds (distance) C4'-P energy: -36.232 bonds (distance) P-C4' energy: -48.075 flat angles C4'-P-C4' energy: -47.913 flat angles P-C4'-P energy: -32.445 tors. eta vs tors. theta energy: -38.984 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -1071.252685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.252685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.452685 (E_RNA) where: Base-Base interactions energy: -647.975 where: short stacking energy: -273.370 Base-Backbone interact. energy: -1.312 local terms energy: -285.165071 where: bonds (distance) C4'-P energy: -48.200 bonds (distance) P-C4' energy: -57.407 flat angles C4'-P-C4' energy: -64.776 flat angles P-C4'-P energy: -36.560 tors. eta vs tors. theta energy: -78.221 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -1047.095915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.095915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.895915 (E_RNA) where: Base-Base interactions energy: -630.320 where: short stacking energy: -263.914 Base-Backbone interact. energy: 0.867 local terms energy: -284.442689 where: bonds (distance) C4'-P energy: -47.593 bonds (distance) P-C4' energy: -52.053 flat angles C4'-P-C4' energy: -57.027 flat angles P-C4'-P energy: -44.845 tors. eta vs tors. theta energy: -82.925 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -1001.569642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.569642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.769642 (E_RNA) where: Base-Base interactions energy: -594.993 where: short stacking energy: -255.898 Base-Backbone interact. energy: -0.379 local terms energy: -269.397629 where: bonds (distance) C4'-P energy: -52.335 bonds (distance) P-C4' energy: -49.134 flat angles C4'-P-C4' energy: -55.700 flat angles P-C4'-P energy: -34.790 tors. eta vs tors. theta energy: -77.439 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -1037.962613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.962613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.162613 (E_RNA) where: Base-Base interactions energy: -646.453 where: short stacking energy: -272.351 Base-Backbone interact. energy: 0.228 local terms energy: -254.937827 where: bonds (distance) C4'-P energy: -41.923 bonds (distance) P-C4' energy: -44.775 flat angles C4'-P-C4' energy: -54.058 flat angles P-C4'-P energy: -34.178 tors. eta vs tors. theta energy: -80.004 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -945.376242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.376242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.376242 (E_RNA) where: Base-Base interactions energy: -580.940 where: short stacking energy: -261.694 Base-Backbone interact. energy: 0.513 local terms energy: -229.948754 where: bonds (distance) C4'-P energy: -37.317 bonds (distance) P-C4' energy: -38.227 flat angles C4'-P-C4' energy: -56.149 flat angles P-C4'-P energy: -35.971 tors. eta vs tors. theta energy: -62.285 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -874.195867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.195867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.195867 (E_RNA) where: Base-Base interactions energy: -489.751 where: short stacking energy: -215.833 Base-Backbone interact. energy: -0.368 local terms energy: -249.076681 where: bonds (distance) C4'-P energy: -50.971 bonds (distance) P-C4' energy: -40.655 flat angles C4'-P-C4' energy: -53.957 flat angles P-C4'-P energy: -45.786 tors. eta vs tors. theta energy: -57.707 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -863.240382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.240382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.240382 (E_RNA) where: Base-Base interactions energy: -495.306 where: short stacking energy: -217.058 Base-Backbone interact. energy: -1.422 local terms energy: -231.513311 where: bonds (distance) C4'-P energy: -40.130 bonds (distance) P-C4' energy: -48.180 flat angles C4'-P-C4' energy: -49.544 flat angles P-C4'-P energy: -37.635 tors. eta vs tors. theta energy: -56.024 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -830.049035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.049035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.249035 (E_RNA) where: Base-Base interactions energy: -457.880 where: short stacking energy: -203.850 Base-Backbone interact. energy: -0.917 local terms energy: -234.452031 where: bonds (distance) C4'-P energy: -33.974 bonds (distance) P-C4' energy: -52.407 flat angles C4'-P-C4' energy: -53.141 flat angles P-C4'-P energy: -38.766 tors. eta vs tors. theta energy: -56.165 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -773.418686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.418686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.618686 (E_RNA) where: Base-Base interactions energy: -442.893 where: short stacking energy: -176.337 Base-Backbone interact. energy: 1.400 local terms energy: -195.126385 where: bonds (distance) C4'-P energy: -38.044 bonds (distance) P-C4' energy: -45.872 flat angles C4'-P-C4' energy: -50.089 flat angles P-C4'-P energy: -26.851 tors. eta vs tors. theta energy: -34.270 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -737.511568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.511568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.111568 (E_RNA) where: Base-Base interactions energy: -401.543 where: short stacking energy: -171.915 Base-Backbone interact. energy: -1.136 local terms energy: -203.432991 where: bonds (distance) C4'-P energy: -47.252 bonds (distance) P-C4' energy: -35.503 flat angles C4'-P-C4' energy: -49.007 flat angles P-C4'-P energy: -32.293 tors. eta vs tors. theta energy: -39.378 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -1066.267034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.267034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.067034 (E_RNA) where: Base-Base interactions energy: -647.900 where: short stacking energy: -291.063 Base-Backbone interact. energy: -0.139 local terms energy: -285.028168 where: bonds (distance) C4'-P energy: -50.306 bonds (distance) P-C4' energy: -58.965 flat angles C4'-P-C4' energy: -58.553 flat angles P-C4'-P energy: -38.921 tors. eta vs tors. theta energy: -78.283 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -1047.092052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.092052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.092052 (E_RNA) where: Base-Base interactions energy: -628.934 where: short stacking energy: -271.857 Base-Backbone interact. energy: -0.101 local terms energy: -283.057696 where: bonds (distance) C4'-P energy: -53.553 bonds (distance) P-C4' energy: -49.518 flat angles C4'-P-C4' energy: -55.134 flat angles P-C4'-P energy: -44.053 tors. eta vs tors. theta energy: -80.799 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -1045.415796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.415796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.615796 (E_RNA) where: Base-Base interactions energy: -628.493 where: short stacking energy: -271.424 Base-Backbone interact. energy: -0.669 local terms energy: -279.453851 where: bonds (distance) C4'-P energy: -55.270 bonds (distance) P-C4' energy: -50.864 flat angles C4'-P-C4' energy: -59.155 flat angles P-C4'-P energy: -37.311 tors. eta vs tors. theta energy: -76.853 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -984.405570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.405570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.205570 (E_RNA) where: Base-Base interactions energy: -592.921 where: short stacking energy: -257.002 Base-Backbone interact. energy: -0.359 local terms energy: -257.924805 where: bonds (distance) C4'-P energy: -44.122 bonds (distance) P-C4' energy: -46.242 flat angles C4'-P-C4' energy: -55.049 flat angles P-C4'-P energy: -39.803 tors. eta vs tors. theta energy: -72.709 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -989.815506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.815506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.415506 (E_RNA) where: Base-Base interactions energy: -607.172 where: short stacking energy: -243.530 Base-Backbone interact. energy: 0.210 local terms energy: -251.453160 where: bonds (distance) C4'-P energy: -47.125 bonds (distance) P-C4' energy: -54.647 flat angles C4'-P-C4' energy: -48.322 flat angles P-C4'-P energy: -34.828 tors. eta vs tors. theta energy: -66.531 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -874.856488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.856488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.856488 (E_RNA) where: Base-Base interactions energy: -508.017 where: short stacking energy: -214.754 Base-Backbone interact. energy: 2.928 local terms energy: -234.767412 where: bonds (distance) C4'-P energy: -44.990 bonds (distance) P-C4' energy: -42.815 flat angles C4'-P-C4' energy: -49.235 flat angles P-C4'-P energy: -39.473 tors. eta vs tors. theta energy: -58.255 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -861.730721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.730721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.930721 (E_RNA) where: Base-Base interactions energy: -477.304 where: short stacking energy: -206.277 Base-Backbone interact. energy: -0.788 local terms energy: -246.838984 where: bonds (distance) C4'-P energy: -47.734 bonds (distance) P-C4' energy: -48.026 flat angles C4'-P-C4' energy: -56.998 flat angles P-C4'-P energy: -37.283 tors. eta vs tors. theta energy: -56.797 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -845.410993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.410993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.610993 (E_RNA) where: Base-Base interactions energy: -496.072 where: short stacking energy: -199.617 Base-Backbone interact. energy: -0.547 local terms energy: -211.992278 where: bonds (distance) C4'-P energy: -42.882 bonds (distance) P-C4' energy: -40.323 flat angles C4'-P-C4' energy: -43.469 flat angles P-C4'-P energy: -32.812 tors. eta vs tors. theta energy: -52.507 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -732.740317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.740317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.540317 (E_RNA) where: Base-Base interactions energy: -403.321 where: short stacking energy: -166.307 Base-Backbone interact. energy: -1.651 local terms energy: -194.568795 where: bonds (distance) C4'-P energy: -40.519 bonds (distance) P-C4' energy: -55.094 flat angles C4'-P-C4' energy: -44.855 flat angles P-C4'-P energy: -27.879 tors. eta vs tors. theta energy: -26.223 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -752.999634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.999634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.599634 (E_RNA) where: Base-Base interactions energy: -415.327 where: short stacking energy: -166.318 Base-Backbone interact. energy: 1.004 local terms energy: -207.277326 where: bonds (distance) C4'-P energy: -38.539 bonds (distance) P-C4' energy: -46.477 flat angles C4'-P-C4' energy: -49.106 flat angles P-C4'-P energy: -32.504 tors. eta vs tors. theta energy: -40.651 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -1068.245001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.245001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.445001 (E_RNA) where: Base-Base interactions energy: -639.903 where: short stacking energy: -265.832 Base-Backbone interact. energy: -0.220 local terms energy: -291.322912 where: bonds (distance) C4'-P energy: -53.724 bonds (distance) P-C4' energy: -59.996 flat angles C4'-P-C4' energy: -59.740 flat angles P-C4'-P energy: -38.159 tors. eta vs tors. theta energy: -79.703 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -1064.640967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.640967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.640967 (E_RNA) where: Base-Base interactions energy: -651.290 where: short stacking energy: -273.743 Base-Backbone interact. energy: -1.035 local terms energy: -277.315516 where: bonds (distance) C4'-P energy: -48.910 bonds (distance) P-C4' energy: -54.478 flat angles C4'-P-C4' energy: -55.405 flat angles P-C4'-P energy: -40.831 tors. eta vs tors. theta energy: -77.692 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -1037.402889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.402889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.602889 (E_RNA) where: Base-Base interactions energy: -630.946 where: short stacking energy: -267.817 Base-Backbone interact. energy: -0.055 local terms energy: -269.602549 where: bonds (distance) C4'-P energy: -43.169 bonds (distance) P-C4' energy: -49.356 flat angles C4'-P-C4' energy: -53.880 flat angles P-C4'-P energy: -44.949 tors. eta vs tors. theta energy: -78.249 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -990.690983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.690983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.290983 (E_RNA) where: Base-Base interactions energy: -591.072 where: short stacking energy: -251.661 Base-Backbone interact. energy: -0.096 local terms energy: -268.122642 where: bonds (distance) C4'-P energy: -52.798 bonds (distance) P-C4' energy: -53.903 flat angles C4'-P-C4' energy: -54.721 flat angles P-C4'-P energy: -33.536 tors. eta vs tors. theta energy: -73.166 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -996.226052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.226052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.426052 (E_RNA) where: Base-Base interactions energy: -599.684 where: short stacking energy: -247.461 Base-Backbone interact. energy: -0.546 local terms energy: -259.196391 where: bonds (distance) C4'-P energy: -53.642 bonds (distance) P-C4' energy: -51.764 flat angles C4'-P-C4' energy: -48.881 flat angles P-C4'-P energy: -33.773 tors. eta vs tors. theta energy: -71.137 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -883.883441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.883441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.683441 (E_RNA) where: Base-Base interactions energy: -521.141 where: short stacking energy: -235.020 Base-Backbone interact. energy: 0.441 local terms energy: -229.983880 where: bonds (distance) C4'-P energy: -42.724 bonds (distance) P-C4' energy: -45.706 flat angles C4'-P-C4' energy: -45.381 flat angles P-C4'-P energy: -29.438 tors. eta vs tors. theta energy: -66.735 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -843.468845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.468845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.668845 (E_RNA) where: Base-Base interactions energy: -482.582 where: short stacking energy: -194.071 Base-Backbone interact. energy: -0.847 local terms energy: -232.239849 where: bonds (distance) C4'-P energy: -44.692 bonds (distance) P-C4' energy: -50.068 flat angles C4'-P-C4' energy: -47.609 flat angles P-C4'-P energy: -37.767 tors. eta vs tors. theta energy: -52.104 Dist. restrs. and SS energy: -127.800 (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: 137 Temperature: 1.250000 Total energy: -754.711818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.711818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.911818 (E_RNA) where: Base-Base interactions energy: -430.195 where: short stacking energy: -165.215 Base-Backbone interact. energy: 0.471 local terms energy: -188.187750 where: bonds (distance) C4'-P energy: -43.488 bonds (distance) P-C4' energy: -45.979 flat angles C4'-P-C4' energy: -33.221 flat angles P-C4'-P energy: -30.683 tors. eta vs tors. theta energy: -34.817 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -795.994626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.994626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.594626 (E_RNA) where: Base-Base interactions energy: -461.963 where: short stacking energy: -194.077 Base-Backbone interact. energy: -0.370 local terms energy: -202.261760 where: bonds (distance) C4'-P energy: -43.893 bonds (distance) P-C4' energy: -41.261 flat angles C4'-P-C4' energy: -44.933 flat angles P-C4'-P energy: -25.285 tors. eta vs tors. theta energy: -46.890 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -751.382694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.382694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.382694 (E_RNA) where: Base-Base interactions energy: -402.615 where: short stacking energy: -162.989 Base-Backbone interact. energy: 4.353 local terms energy: -218.120822 where: bonds (distance) C4'-P energy: -41.146 bonds (distance) P-C4' energy: -50.621 flat angles C4'-P-C4' energy: -59.535 flat angles P-C4'-P energy: -25.238 tors. eta vs tors. theta energy: -41.581 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -1067.299296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.299296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.499296 (E_RNA) where: Base-Base interactions energy: -644.192 where: short stacking energy: -276.449 Base-Backbone interact. energy: -0.967 local terms energy: -285.340771 where: bonds (distance) C4'-P energy: -42.148 bonds (distance) P-C4' energy: -55.116 flat angles C4'-P-C4' energy: -61.318 flat angles P-C4'-P energy: -43.433 tors. eta vs tors. theta energy: -83.325 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -1067.843799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.843799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.043799 (E_RNA) where: Base-Base interactions energy: -654.135 where: short stacking energy: -262.000 Base-Backbone interact. energy: 0.781 local terms energy: -277.689480 where: bonds (distance) C4'-P energy: -51.396 bonds (distance) P-C4' energy: -51.877 flat angles C4'-P-C4' energy: -60.455 flat angles P-C4'-P energy: -40.683 tors. eta vs tors. theta energy: -73.279 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -1043.667231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.667231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.667231 (E_RNA) where: Base-Base interactions energy: -634.089 where: short stacking energy: -275.216 Base-Backbone interact. energy: -1.034 local terms energy: -273.544072 where: bonds (distance) C4'-P energy: -49.433 bonds (distance) P-C4' energy: -49.121 flat angles C4'-P-C4' energy: -52.177 flat angles P-C4'-P energy: -44.861 tors. eta vs tors. theta energy: -77.953 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -1002.531205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.531205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.131205 (E_RNA) where: Base-Base interactions energy: -595.796 where: short stacking energy: -255.927 Base-Backbone interact. energy: -1.141 local terms energy: -274.194545 where: bonds (distance) C4'-P energy: -56.577 bonds (distance) P-C4' energy: -49.587 flat angles C4'-P-C4' energy: -50.887 flat angles P-C4'-P energy: -40.271 tors. eta vs tors. theta energy: -76.873 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -1009.447102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.447102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.447102 (E_RNA) where: Base-Base interactions energy: -600.087 where: short stacking energy: -250.912 Base-Backbone interact. energy: -0.445 local terms energy: -273.915233 where: bonds (distance) C4'-P energy: -48.348 bonds (distance) P-C4' energy: -57.773 flat angles C4'-P-C4' energy: -57.956 flat angles P-C4'-P energy: -40.002 tors. eta vs tors. theta energy: -69.836 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -903.312330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.312330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.312330 (E_RNA) where: Base-Base interactions energy: -519.170 where: short stacking energy: -226.075 Base-Backbone interact. energy: -1.662 local terms energy: -247.479833 where: bonds (distance) C4'-P energy: -44.857 bonds (distance) P-C4' energy: -44.935 flat angles C4'-P-C4' energy: -61.831 flat angles P-C4'-P energy: -36.629 tors. eta vs tors. theta energy: -59.228 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -852.784501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.784501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.784501 (E_RNA) where: Base-Base interactions energy: -468.092 where: short stacking energy: -193.049 Base-Backbone interact. energy: -1.129 local terms energy: -248.563099 where: bonds (distance) C4'-P energy: -49.412 bonds (distance) P-C4' energy: -48.941 flat angles C4'-P-C4' energy: -56.503 flat angles P-C4'-P energy: -40.464 tors. eta vs tors. theta energy: -53.243 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -758.974787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.974787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.974787 (E_RNA) where: Base-Base interactions energy: -422.869 where: short stacking energy: -179.548 Base-Backbone interact. energy: -1.809 local terms energy: -199.296813 where: bonds (distance) C4'-P energy: -41.407 bonds (distance) P-C4' energy: -35.903 flat angles C4'-P-C4' energy: -49.740 flat angles P-C4'-P energy: -33.967 tors. eta vs tors. theta energy: -38.280 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -767.773187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.773187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.173187 (E_RNA) where: Base-Base interactions energy: -420.640 where: short stacking energy: -181.681 Base-Backbone interact. energy: -0.667 local terms energy: -216.865721 where: bonds (distance) C4'-P energy: -44.984 bonds (distance) P-C4' energy: -34.915 flat angles C4'-P-C4' energy: -54.230 flat angles P-C4'-P energy: -35.195 tors. eta vs tors. theta energy: -47.541 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -772.997848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.997848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.597848 (E_RNA) where: Base-Base interactions energy: -441.511 where: short stacking energy: -169.825 Base-Backbone interact. energy: 3.007 local terms energy: -203.093795 where: bonds (distance) C4'-P energy: -47.136 bonds (distance) P-C4' energy: -39.089 flat angles C4'-P-C4' energy: -45.276 flat angles P-C4'-P energy: -34.858 tors. eta vs tors. theta energy: -36.735 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -1075.211848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.211848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.411848 (E_RNA) where: Base-Base interactions energy: -642.593 where: short stacking energy: -278.937 Base-Backbone interact. energy: 0.386 local terms energy: -296.205033 where: bonds (distance) C4'-P energy: -45.440 bonds (distance) P-C4' energy: -55.405 flat angles C4'-P-C4' energy: -60.861 flat angles P-C4'-P energy: -49.982 tors. eta vs tors. theta energy: -84.518 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -1092.396512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.396512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.396512 (E_RNA) where: Base-Base interactions energy: -674.813 where: short stacking energy: -292.551 Base-Backbone interact. energy: -0.139 local terms energy: -282.444448 where: bonds (distance) C4'-P energy: -50.142 bonds (distance) P-C4' energy: -53.939 flat angles C4'-P-C4' energy: -60.194 flat angles P-C4'-P energy: -42.602 tors. eta vs tors. theta energy: -75.566 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -1038.203705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.203705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.203705 (E_RNA) where: Base-Base interactions energy: -637.755 where: short stacking energy: -260.192 Base-Backbone interact. energy: -0.472 local terms energy: -264.976951 where: bonds (distance) C4'-P energy: -45.550 bonds (distance) P-C4' energy: -49.628 flat angles C4'-P-C4' energy: -60.673 flat angles P-C4'-P energy: -39.803 tors. eta vs tors. theta energy: -69.323 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -1002.938686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.938686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.938686 (E_RNA) where: Base-Base interactions energy: -610.731 where: short stacking energy: -264.165 Base-Backbone interact. energy: -0.651 local terms energy: -256.555786 where: bonds (distance) C4'-P energy: -46.423 bonds (distance) P-C4' energy: -50.220 flat angles C4'-P-C4' energy: -50.452 flat angles P-C4'-P energy: -40.910 tors. eta vs tors. theta energy: -68.551 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -992.708490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.708490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.708490 (E_RNA) where: Base-Base interactions energy: -588.819 where: short stacking energy: -239.052 Base-Backbone interact. energy: -1.351 local terms energy: -267.538404 where: bonds (distance) C4'-P energy: -50.822 bonds (distance) P-C4' energy: -57.014 flat angles C4'-P-C4' energy: -55.061 flat angles P-C4'-P energy: -38.071 tors. eta vs tors. theta energy: -66.570 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -869.840625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.840625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.040625 (E_RNA) where: Base-Base interactions energy: -505.470 where: short stacking energy: -209.121 Base-Backbone interact. energy: -0.269 local terms energy: -227.301650 where: bonds (distance) C4'-P energy: -37.080 bonds (distance) P-C4' energy: -43.336 flat angles C4'-P-C4' energy: -50.536 flat angles P-C4'-P energy: -37.435 tors. eta vs tors. theta energy: -58.914 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -878.614285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.614285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.414285 (E_RNA) where: Base-Base interactions energy: -517.994 where: short stacking energy: -221.475 Base-Backbone interact. energy: 0.207 local terms energy: -227.626841 where: bonds (distance) C4'-P energy: -29.099 bonds (distance) P-C4' energy: -50.632 flat angles C4'-P-C4' energy: -52.548 flat angles P-C4'-P energy: -35.470 tors. eta vs tors. theta energy: -59.878 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -771.666074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.666074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.466074 (E_RNA) where: Base-Base interactions energy: -447.514 where: short stacking energy: -182.541 Base-Backbone interact. energy: 3.814 local terms energy: -194.765523 where: bonds (distance) C4'-P energy: -44.935 bonds (distance) P-C4' energy: -41.992 flat angles C4'-P-C4' energy: -31.860 flat angles P-C4'-P energy: -35.896 tors. eta vs tors. theta energy: -40.083 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -792.731510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.731510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.331510 (E_RNA) where: Base-Base interactions energy: -434.630 where: short stacking energy: -191.343 Base-Backbone interact. energy: -0.779 local terms energy: -225.922141 where: bonds (distance) C4'-P energy: -32.117 bonds (distance) P-C4' energy: -56.119 flat angles C4'-P-C4' energy: -51.418 flat angles P-C4'-P energy: -32.360 tors. eta vs tors. theta energy: -53.907 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -802.396036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.396036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.396036 (E_RNA) where: Base-Base interactions energy: -460.961 where: short stacking energy: -187.122 Base-Backbone interact. energy: 0.246 local terms energy: -206.680713 where: bonds (distance) C4'-P energy: -35.097 bonds (distance) P-C4' energy: -41.536 flat angles C4'-P-C4' energy: -48.448 flat angles P-C4'-P energy: -39.093 tors. eta vs tors. theta energy: -42.507 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -1094.154830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.154830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.754830 (E_RNA) where: Base-Base interactions energy: -668.288 where: short stacking energy: -281.569 Base-Backbone interact. energy: 0.338 local terms energy: -294.805657 where: bonds (distance) C4'-P energy: -52.713 bonds (distance) P-C4' energy: -55.469 flat angles C4'-P-C4' energy: -62.904 flat angles P-C4'-P energy: -43.710 tors. eta vs tors. theta energy: -80.009 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -1061.943307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.943307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.943307 (E_RNA) where: Base-Base interactions energy: -652.103 where: short stacking energy: -293.821 Base-Backbone interact. energy: -0.105 local terms energy: -274.734771 where: bonds (distance) C4'-P energy: -53.311 bonds (distance) P-C4' energy: -39.784 flat angles C4'-P-C4' energy: -55.933 flat angles P-C4'-P energy: -41.103 tors. eta vs tors. theta energy: -84.604 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -1058.462986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.462986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.462986 (E_RNA) where: Base-Base interactions energy: -645.483 where: short stacking energy: -262.675 Base-Backbone interact. energy: -0.007 local terms energy: -277.972580 where: bonds (distance) C4'-P energy: -49.497 bonds (distance) P-C4' energy: -54.039 flat angles C4'-P-C4' energy: -49.377 flat angles P-C4'-P energy: -43.001 tors. eta vs tors. theta energy: -82.058 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -984.641423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.641423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.641423 (E_RNA) where: Base-Base interactions energy: -611.192 where: short stacking energy: -255.595 Base-Backbone interact. energy: -0.749 local terms energy: -237.700709 where: bonds (distance) C4'-P energy: -41.205 bonds (distance) P-C4' energy: -46.705 flat angles C4'-P-C4' energy: -48.497 flat angles P-C4'-P energy: -29.888 tors. eta vs tors. theta energy: -71.406 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -985.357284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.357284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.557284 (E_RNA) where: Base-Base interactions energy: -605.341 where: short stacking energy: -251.825 Base-Backbone interact. energy: -0.271 local terms energy: -242.946198 where: bonds (distance) C4'-P energy: -36.251 bonds (distance) P-C4' energy: -48.314 flat angles C4'-P-C4' energy: -48.864 flat angles P-C4'-P energy: -31.001 tors. eta vs tors. theta energy: -78.516 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -863.111233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.111233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.111233 (E_RNA) where: Base-Base interactions energy: -499.312 where: short stacking energy: -217.859 Base-Backbone interact. energy: -0.337 local terms energy: -228.462884 where: bonds (distance) C4'-P energy: -49.836 bonds (distance) P-C4' energy: -43.640 flat angles C4'-P-C4' energy: -45.525 flat angles P-C4'-P energy: -37.210 tors. eta vs tors. theta energy: -52.252 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -864.867880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.867880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.267880 (E_RNA) where: Base-Base interactions energy: -510.436 where: short stacking energy: -222.841 Base-Backbone interact. energy: -1.698 local terms energy: -223.133816 where: bonds (distance) C4'-P energy: -32.616 bonds (distance) P-C4' energy: -50.379 flat angles C4'-P-C4' energy: -46.576 flat angles P-C4'-P energy: -35.378 tors. eta vs tors. theta energy: -58.184 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -766.206905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.206905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.206905 (E_RNA) where: Base-Base interactions energy: -431.400 where: short stacking energy: -179.613 Base-Backbone interact. energy: 1.525 local terms energy: -201.331639 where: bonds (distance) C4'-P energy: -44.117 bonds (distance) P-C4' energy: -50.443 flat angles C4'-P-C4' energy: -42.347 flat angles P-C4'-P energy: -24.375 tors. eta vs tors. theta energy: -40.049 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -798.218375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.218375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.018375 (E_RNA) where: Base-Base interactions energy: -456.320 where: short stacking energy: -178.775 Base-Backbone interact. energy: -0.279 local terms energy: -208.419817 where: bonds (distance) C4'-P energy: -37.874 bonds (distance) P-C4' energy: -44.301 flat angles C4'-P-C4' energy: -50.004 flat angles P-C4'-P energy: -29.064 tors. eta vs tors. theta energy: -47.176 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -752.630398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.630398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.630398 (E_RNA) where: Base-Base interactions energy: -415.778 where: short stacking energy: -171.446 Base-Backbone interact. energy: -1.046 local terms energy: -200.806050 where: bonds (distance) C4'-P energy: -39.179 bonds (distance) P-C4' energy: -45.427 flat angles C4'-P-C4' energy: -41.398 flat angles P-C4'-P energy: -31.261 tors. eta vs tors. theta energy: -43.541 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -1091.570971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.570971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.570971 (E_RNA) where: Base-Base interactions energy: -670.043 where: short stacking energy: -285.012 Base-Backbone interact. energy: -0.176 local terms energy: -286.351530 where: bonds (distance) C4'-P energy: -53.331 bonds (distance) P-C4' energy: -56.636 flat angles C4'-P-C4' energy: -58.438 flat angles P-C4'-P energy: -43.548 tors. eta vs tors. theta energy: -74.398 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -1077.828769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.828769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.828769 (E_RNA) where: Base-Base interactions energy: -665.181 where: short stacking energy: -277.885 Base-Backbone interact. energy: -0.080 local terms energy: -277.567542 where: bonds (distance) C4'-P energy: -43.007 bonds (distance) P-C4' energy: -54.342 flat angles C4'-P-C4' energy: -54.831 flat angles P-C4'-P energy: -42.754 tors. eta vs tors. theta energy: -82.634 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -1054.437215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.437215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.637215 (E_RNA) where: Base-Base interactions energy: -637.002 where: short stacking energy: -276.997 Base-Backbone interact. energy: 1.687 local terms energy: -282.322083 where: bonds (distance) C4'-P energy: -45.439 bonds (distance) P-C4' energy: -48.999 flat angles C4'-P-C4' energy: -57.207 flat angles P-C4'-P energy: -45.982 tors. eta vs tors. theta energy: -84.696 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -983.250940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.250940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.250940 (E_RNA) where: Base-Base interactions energy: -580.045 where: short stacking energy: -246.484 Base-Backbone interact. energy: 2.180 local terms energy: -270.385845 where: bonds (distance) C4'-P energy: -55.262 bonds (distance) P-C4' energy: -49.840 flat angles C4'-P-C4' energy: -52.550 flat angles P-C4'-P energy: -36.944 tors. eta vs tors. theta energy: -75.789 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -998.933828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.933828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.933828 (E_RNA) where: Base-Base interactions energy: -618.390 where: short stacking energy: -247.996 Base-Backbone interact. energy: -0.456 local terms energy: -245.088143 where: bonds (distance) C4'-P energy: -41.408 bonds (distance) P-C4' energy: -54.560 flat angles C4'-P-C4' energy: -48.695 flat angles P-C4'-P energy: -34.681 tors. eta vs tors. theta energy: -65.743 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -887.396567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.396567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.596567 (E_RNA) where: Base-Base interactions energy: -505.009 where: short stacking energy: -223.095 Base-Backbone interact. energy: 0.386 local terms energy: -245.972768 where: bonds (distance) C4'-P energy: -53.784 bonds (distance) P-C4' energy: -45.991 flat angles C4'-P-C4' energy: -45.545 flat angles P-C4'-P energy: -34.496 tors. eta vs tors. theta energy: -66.156 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -870.720059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.720059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.320059 (E_RNA) where: Base-Base interactions energy: -505.980 where: short stacking energy: -216.653 Base-Backbone interact. energy: -0.443 local terms energy: -232.897620 where: bonds (distance) C4'-P energy: -44.224 bonds (distance) P-C4' energy: -45.551 flat angles C4'-P-C4' energy: -55.165 flat angles P-C4'-P energy: -34.297 tors. eta vs tors. theta energy: -53.660 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -758.907129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.907129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.707129 (E_RNA) where: Base-Base interactions energy: -422.796 where: short stacking energy: -163.332 Base-Backbone interact. energy: -0.694 local terms energy: -202.217542 where: bonds (distance) C4'-P energy: -43.927 bonds (distance) P-C4' energy: -41.881 flat angles C4'-P-C4' energy: -49.031 flat angles P-C4'-P energy: -33.440 tors. eta vs tors. theta energy: -33.939 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -810.750275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.750275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.750275 (E_RNA) where: Base-Base interactions energy: -460.483 where: short stacking energy: -191.353 Base-Backbone interact. energy: 1.674 local terms energy: -216.941079 where: bonds (distance) C4'-P energy: -35.210 bonds (distance) P-C4' energy: -39.707 flat angles C4'-P-C4' energy: -58.784 flat angles P-C4'-P energy: -37.179 tors. eta vs tors. theta energy: -46.060 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -736.694757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.694757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.494757 (E_RNA) where: Base-Base interactions energy: -419.005 where: short stacking energy: -163.633 Base-Backbone interact. energy: 2.181 local terms energy: -186.670745 where: bonds (distance) C4'-P energy: -33.138 bonds (distance) P-C4' energy: -51.407 flat angles C4'-P-C4' energy: -38.762 flat angles P-C4'-P energy: -26.686 tors. eta vs tors. theta energy: -36.677 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -1061.963046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.963046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.963046 (E_RNA) where: Base-Base interactions energy: -642.903 where: short stacking energy: -279.945 Base-Backbone interact. energy: -0.325 local terms energy: -283.735433 where: bonds (distance) C4'-P energy: -48.680 bonds (distance) P-C4' energy: -55.592 flat angles C4'-P-C4' energy: -55.698 flat angles P-C4'-P energy: -44.626 tors. eta vs tors. theta energy: -79.140 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -1070.485199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.485199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.685199 (E_RNA) where: Base-Base interactions energy: -669.596 where: short stacking energy: -285.497 Base-Backbone interact. energy: -0.508 local terms energy: -263.580789 where: bonds (distance) C4'-P energy: -44.866 bonds (distance) P-C4' energy: -36.850 flat angles C4'-P-C4' energy: -67.000 flat angles P-C4'-P energy: -32.151 tors. eta vs tors. theta energy: -82.714 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -1043.897843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.897843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.897843 (E_RNA) where: Base-Base interactions energy: -635.754 where: short stacking energy: -264.679 Base-Backbone interact. energy: -1.200 local terms energy: -271.943647 where: bonds (distance) C4'-P energy: -54.659 bonds (distance) P-C4' energy: -49.398 flat angles C4'-P-C4' energy: -55.730 flat angles P-C4'-P energy: -36.914 tors. eta vs tors. theta energy: -75.242 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -970.759695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.759695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.959695 (E_RNA) where: Base-Base interactions energy: -565.601 where: short stacking energy: -249.751 Base-Backbone interact. energy: 0.166 local terms energy: -268.524665 where: bonds (distance) C4'-P energy: -41.343 bonds (distance) P-C4' energy: -59.952 flat angles C4'-P-C4' energy: -50.286 flat angles P-C4'-P energy: -44.218 tors. eta vs tors. theta energy: -72.727 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -993.957035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.957035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.757035 (E_RNA) where: Base-Base interactions energy: -624.287 where: short stacking energy: -263.651 Base-Backbone interact. energy: -0.645 local terms energy: -235.824898 where: bonds (distance) C4'-P energy: -46.612 bonds (distance) P-C4' energy: -39.433 flat angles C4'-P-C4' energy: -56.287 flat angles P-C4'-P energy: -30.668 tors. eta vs tors. theta energy: -62.825 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -885.332705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.332705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.332705 (E_RNA) where: Base-Base interactions energy: -519.922 where: short stacking energy: -234.925 Base-Backbone interact. energy: -0.697 local terms energy: -229.713291 where: bonds (distance) C4'-P energy: -44.337 bonds (distance) P-C4' energy: -41.443 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -25.033 tors. eta vs tors. theta energy: -67.504 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -855.489091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.489091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.289091 (E_RNA) where: Base-Base interactions energy: -506.786 where: short stacking energy: -227.980 Base-Backbone interact. energy: -0.662 local terms energy: -214.840733 where: bonds (distance) C4'-P energy: -37.888 bonds (distance) P-C4' energy: -37.568 flat angles C4'-P-C4' energy: -52.385 flat angles P-C4'-P energy: -28.870 tors. eta vs tors. theta energy: -58.130 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -786.796179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.796179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.196179 (E_RNA) where: Base-Base interactions energy: -440.299 where: short stacking energy: -178.509 Base-Backbone interact. energy: 1.677 local terms energy: -218.574371 where: bonds (distance) C4'-P energy: -44.046 bonds (distance) P-C4' energy: -46.074 flat angles C4'-P-C4' energy: -46.329 flat angles P-C4'-P energy: -40.378 tors. eta vs tors. theta energy: -41.747 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -811.867991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.867991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.667991 (E_RNA) where: Base-Base interactions energy: -450.577 where: short stacking energy: -190.386 Base-Backbone interact. energy: -0.672 local terms energy: -227.419427 where: bonds (distance) C4'-P energy: -52.900 bonds (distance) P-C4' energy: -46.091 flat angles C4'-P-C4' energy: -44.471 flat angles P-C4'-P energy: -27.423 tors. eta vs tors. theta energy: -56.534 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -751.318173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.318173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.118173 (E_RNA) where: Base-Base interactions energy: -425.358 where: short stacking energy: -175.156 Base-Backbone interact. energy: 3.422 local terms energy: -196.181742 where: bonds (distance) C4'-P energy: -35.057 bonds (distance) P-C4' energy: -47.244 flat angles C4'-P-C4' energy: -45.848 flat angles P-C4'-P energy: -28.390 tors. eta vs tors. theta energy: -39.642 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -1082.000334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.000334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.200334 (E_RNA) where: Base-Base interactions energy: -653.471 where: short stacking energy: -284.359 Base-Backbone interact. energy: 0.422 local terms energy: -292.151503 where: bonds (distance) C4'-P energy: -46.959 bonds (distance) P-C4' energy: -57.632 flat angles C4'-P-C4' energy: -55.789 flat angles P-C4'-P energy: -43.786 tors. eta vs tors. theta energy: -87.985 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -1073.805953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.805953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.005953 (E_RNA) where: Base-Base interactions energy: -656.765 where: short stacking energy: -270.232 Base-Backbone interact. energy: -0.403 local terms energy: -279.837440 where: bonds (distance) C4'-P energy: -56.096 bonds (distance) P-C4' energy: -49.357 flat angles C4'-P-C4' energy: -56.366 flat angles P-C4'-P energy: -42.422 tors. eta vs tors. theta energy: -75.596 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -1048.521741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.521741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.321741 (E_RNA) where: Base-Base interactions energy: -627.257 where: short stacking energy: -286.672 Base-Backbone interact. energy: 0.110 local terms energy: -288.174818 where: bonds (distance) C4'-P energy: -48.142 bonds (distance) P-C4' energy: -56.972 flat angles C4'-P-C4' energy: -57.440 flat angles P-C4'-P energy: -42.267 tors. eta vs tors. theta energy: -83.355 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -1011.162319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.162319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.362319 (E_RNA) where: Base-Base interactions energy: -624.842 where: short stacking energy: -250.569 Base-Backbone interact. energy: -0.618 local terms energy: -248.902126 where: bonds (distance) C4'-P energy: -53.151 bonds (distance) P-C4' energy: -44.351 flat angles C4'-P-C4' energy: -49.759 flat angles P-C4'-P energy: -34.097 tors. eta vs tors. theta energy: -67.544 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -992.254334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.254334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.454334 (E_RNA) where: Base-Base interactions energy: -593.397 where: short stacking energy: -248.193 Base-Backbone interact. energy: 2.069 local terms energy: -264.125818 where: bonds (distance) C4'-P energy: -51.338 bonds (distance) P-C4' energy: -42.339 flat angles C4'-P-C4' energy: -57.082 flat angles P-C4'-P energy: -36.885 tors. eta vs tors. theta energy: -76.481 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -861.228410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.228410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.828410 (E_RNA) where: Base-Base interactions energy: -486.983 where: short stacking energy: -199.360 Base-Backbone interact. energy: 0.579 local terms energy: -243.424484 where: bonds (distance) C4'-P energy: -45.423 bonds (distance) P-C4' energy: -56.009 flat angles C4'-P-C4' energy: -56.080 flat angles P-C4'-P energy: -23.304 tors. eta vs tors. theta energy: -62.609 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -872.306857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.306857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.906857 (E_RNA) where: Base-Base interactions energy: -504.326 where: short stacking energy: -222.368 Base-Backbone interact. energy: 0.228 local terms energy: -236.808429 where: bonds (distance) C4'-P energy: -34.198 bonds (distance) P-C4' energy: -52.401 flat angles C4'-P-C4' energy: -49.391 flat angles P-C4'-P energy: -35.985 tors. eta vs tors. theta energy: -64.833 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -859.291636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.291636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.091636 (E_RNA) where: Base-Base interactions energy: -478.917 where: short stacking energy: -204.163 Base-Backbone interact. energy: -1.148 local terms energy: -246.026658 where: bonds (distance) C4'-P energy: -44.802 bonds (distance) P-C4' energy: -55.872 flat angles C4'-P-C4' energy: -48.174 flat angles P-C4'-P energy: -34.111 tors. eta vs tors. theta energy: -63.069 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -739.639378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.639378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.839378 (E_RNA) where: Base-Base interactions energy: -405.990 where: short stacking energy: -154.629 Base-Backbone interact. energy: 0.841 local terms energy: -197.690061 where: bonds (distance) C4'-P energy: -42.320 bonds (distance) P-C4' energy: -43.607 flat angles C4'-P-C4' energy: -43.107 flat angles P-C4'-P energy: -33.141 tors. eta vs tors. theta energy: -35.515 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -761.725723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.725723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.125723 (E_RNA) where: Base-Base interactions energy: -436.072 where: short stacking energy: -182.199 Base-Backbone interact. energy: 0.218 local terms energy: -196.272211 where: bonds (distance) C4'-P energy: -35.519 bonds (distance) P-C4' energy: -46.766 flat angles C4'-P-C4' energy: -42.156 flat angles P-C4'-P energy: -28.995 tors. eta vs tors. theta energy: -42.837 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -1086.571238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.571238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.771238 (E_RNA) where: Base-Base interactions energy: -655.214 where: short stacking energy: -282.444 Base-Backbone interact. energy: 0.695 local terms energy: -295.252079 where: bonds (distance) C4'-P energy: -49.551 bonds (distance) P-C4' energy: -61.290 flat angles C4'-P-C4' energy: -64.269 flat angles P-C4'-P energy: -40.930 tors. eta vs tors. theta energy: -79.212 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -1087.115042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.115042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.315042 (E_RNA) where: Base-Base interactions energy: -678.251 where: short stacking energy: -288.965 Base-Backbone interact. energy: -0.944 local terms energy: -271.120695 where: bonds (distance) C4'-P energy: -48.795 bonds (distance) P-C4' energy: -41.332 flat angles C4'-P-C4' energy: -56.378 flat angles P-C4'-P energy: -43.006 tors. eta vs tors. theta energy: -81.610 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -1050.848964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.848964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.048964 (E_RNA) where: Base-Base interactions energy: -615.969 where: short stacking energy: -276.322 Base-Backbone interact. energy: -0.428 local terms energy: -297.652106 where: bonds (distance) C4'-P energy: -56.645 bonds (distance) P-C4' energy: -54.927 flat angles C4'-P-C4' energy: -61.056 flat angles P-C4'-P energy: -37.483 tors. eta vs tors. theta energy: -87.541 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -1006.256149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.256149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.456149 (E_RNA) where: Base-Base interactions energy: -602.081 where: short stacking energy: -262.094 Base-Backbone interact. energy: -0.418 local terms energy: -266.957741 where: bonds (distance) C4'-P energy: -39.579 bonds (distance) P-C4' energy: -52.278 flat angles C4'-P-C4' energy: -53.880 flat angles P-C4'-P energy: -44.443 tors. eta vs tors. theta energy: -76.778 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -966.967935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.967935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.967935 (E_RNA) where: Base-Base interactions energy: -586.777 where: short stacking energy: -249.265 Base-Backbone interact. energy: 0.278 local terms energy: -245.468405 where: bonds (distance) C4'-P energy: -39.813 bonds (distance) P-C4' energy: -55.319 flat angles C4'-P-C4' energy: -50.846 flat angles P-C4'-P energy: -28.366 tors. eta vs tors. theta energy: -71.125 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -892.519080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.519080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.319080 (E_RNA) where: Base-Base interactions energy: -510.171 where: short stacking energy: -220.746 Base-Backbone interact. energy: -0.352 local terms energy: -248.796277 where: bonds (distance) C4'-P energy: -41.775 bonds (distance) P-C4' energy: -52.605 flat angles C4'-P-C4' energy: -51.352 flat angles P-C4'-P energy: -40.518 tors. eta vs tors. theta energy: -62.546 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -872.390061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.390061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.390061 (E_RNA) where: Base-Base interactions energy: -507.078 where: short stacking energy: -219.056 Base-Backbone interact. energy: -0.316 local terms energy: -229.996140 where: bonds (distance) C4'-P energy: -40.163 bonds (distance) P-C4' energy: -49.290 flat angles C4'-P-C4' energy: -47.910 flat angles P-C4'-P energy: -35.444 tors. eta vs tors. theta energy: -57.189 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -851.043888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.043888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.843888 (E_RNA) where: Base-Base interactions energy: -484.804 where: short stacking energy: -214.606 Base-Backbone interact. energy: -0.143 local terms energy: -232.896896 where: bonds (distance) C4'-P energy: -39.717 bonds (distance) P-C4' energy: -45.741 flat angles C4'-P-C4' energy: -51.173 flat angles P-C4'-P energy: -34.297 tors. eta vs tors. theta energy: -61.969 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -763.437282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.437282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.437282 (E_RNA) where: Base-Base interactions energy: -418.048 where: short stacking energy: -172.500 Base-Backbone interact. energy: -1.919 local terms energy: -208.470544 where: bonds (distance) C4'-P energy: -41.193 bonds (distance) P-C4' energy: -41.058 flat angles C4'-P-C4' energy: -45.769 flat angles P-C4'-P energy: -43.707 tors. eta vs tors. theta energy: -36.744 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -778.001402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.001402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.401402 (E_RNA) where: Base-Base interactions energy: -440.382 where: short stacking energy: -190.504 Base-Backbone interact. energy: 3.266 local terms energy: -211.285061 where: bonds (distance) C4'-P energy: -44.002 bonds (distance) P-C4' energy: -37.979 flat angles C4'-P-C4' energy: -47.837 flat angles P-C4'-P energy: -29.994 tors. eta vs tors. theta energy: -51.473 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -1074.126309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.126309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.326309 (E_RNA) where: Base-Base interactions energy: -661.121 where: short stacking energy: -267.647 Base-Backbone interact. energy: -0.127 local terms energy: -276.078933 where: bonds (distance) C4'-P energy: -48.701 bonds (distance) P-C4' energy: -53.306 flat angles C4'-P-C4' energy: -54.723 flat angles P-C4'-P energy: -40.086 tors. eta vs tors. theta energy: -79.263 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -1068.754135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.754135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.754135 (E_RNA) where: Base-Base interactions energy: -642.971 where: short stacking energy: -276.436 Base-Backbone interact. energy: -0.551 local terms energy: -290.232166 where: bonds (distance) C4'-P energy: -57.024 bonds (distance) P-C4' energy: -55.915 flat angles C4'-P-C4' energy: -61.352 flat angles P-C4'-P energy: -34.284 tors. eta vs tors. theta energy: -81.657 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -1082.278395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.278395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.478395 (E_RNA) where: Base-Base interactions energy: -660.192 where: short stacking energy: -281.432 Base-Backbone interact. energy: 0.156 local terms energy: -285.442599 where: bonds (distance) C4'-P energy: -46.145 bonds (distance) P-C4' energy: -52.731 flat angles C4'-P-C4' energy: -60.508 flat angles P-C4'-P energy: -42.078 tors. eta vs tors. theta energy: -83.980 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -1021.477333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.477333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.477333 (E_RNA) where: Base-Base interactions energy: -624.261 where: short stacking energy: -264.865 Base-Backbone interact. energy: -0.016 local terms energy: -262.200334 where: bonds (distance) C4'-P energy: -43.307 bonds (distance) P-C4' energy: -45.974 flat angles C4'-P-C4' energy: -55.252 flat angles P-C4'-P energy: -44.584 tors. eta vs tors. theta energy: -73.084 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -946.253840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.253840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.453840 (E_RNA) where: Base-Base interactions energy: -570.763 where: short stacking energy: -239.361 Base-Backbone interact. energy: 0.094 local terms energy: -238.784720 where: bonds (distance) C4'-P energy: -46.659 bonds (distance) P-C4' energy: -46.698 flat angles C4'-P-C4' energy: -45.325 flat angles P-C4'-P energy: -26.432 tors. eta vs tors. theta energy: -73.670 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -896.304992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.304992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.104992 (E_RNA) where: Base-Base interactions energy: -512.829 where: short stacking energy: -241.149 Base-Backbone interact. energy: -0.959 local terms energy: -249.316839 where: bonds (distance) C4'-P energy: -46.496 bonds (distance) P-C4' energy: -52.101 flat angles C4'-P-C4' energy: -44.584 flat angles P-C4'-P energy: -42.954 tors. eta vs tors. theta energy: -63.182 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -855.143010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.143010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.143010 (E_RNA) where: Base-Base interactions energy: -503.934 where: short stacking energy: -212.931 Base-Backbone interact. energy: 0.760 local terms energy: -216.969438 where: bonds (distance) C4'-P energy: -40.773 bonds (distance) P-C4' energy: -38.802 flat angles C4'-P-C4' energy: -47.763 flat angles P-C4'-P energy: -27.282 tors. eta vs tors. theta energy: -62.350 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -864.099057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.099057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.299057 (E_RNA) where: Base-Base interactions energy: -492.889 where: short stacking energy: -222.231 Base-Backbone interact. energy: 0.804 local terms energy: -235.213162 where: bonds (distance) C4'-P energy: -39.622 bonds (distance) P-C4' energy: -40.189 flat angles C4'-P-C4' energy: -53.439 flat angles P-C4'-P energy: -36.525 tors. eta vs tors. theta energy: -65.438 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -763.256016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.256016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.256016 (E_RNA) where: Base-Base interactions energy: -426.849 where: short stacking energy: -176.023 Base-Backbone interact. energy: -0.934 local terms energy: -200.472730 where: bonds (distance) C4'-P energy: -40.971 bonds (distance) P-C4' energy: -57.784 flat angles C4'-P-C4' energy: -33.230 flat angles P-C4'-P energy: -25.582 tors. eta vs tors. theta energy: -42.906 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -758.932008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.932008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.532008 (E_RNA) where: Base-Base interactions energy: -418.805 where: short stacking energy: -166.577 Base-Backbone interact. energy: -1.120 local terms energy: -207.607486 where: bonds (distance) C4'-P energy: -46.900 bonds (distance) P-C4' energy: -41.874 flat angles C4'-P-C4' energy: -52.565 flat angles P-C4'-P energy: -23.420 tors. eta vs tors. theta energy: -42.848 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -1096.026531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.026531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.226531 (E_RNA) where: Base-Base interactions energy: -664.122 where: short stacking energy: -292.900 Base-Backbone interact. energy: -0.193 local terms energy: -294.910688 where: bonds (distance) C4'-P energy: -53.634 bonds (distance) P-C4' energy: -52.651 flat angles C4'-P-C4' energy: -59.593 flat angles P-C4'-P energy: -40.565 tors. eta vs tors. theta energy: -88.467 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -1049.805064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.805064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.005064 (E_RNA) where: Base-Base interactions energy: -644.584 where: short stacking energy: -280.570 Base-Backbone interact. energy: -0.508 local terms energy: -267.912164 where: bonds (distance) C4'-P energy: -50.968 bonds (distance) P-C4' energy: -52.705 flat angles C4'-P-C4' energy: -53.109 flat angles P-C4'-P energy: -35.969 tors. eta vs tors. theta energy: -75.162 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -1058.772235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.772235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.772235 (E_RNA) where: Base-Base interactions energy: -645.887 where: short stacking energy: -268.548 Base-Backbone interact. energy: -1.937 local terms energy: -275.948150 where: bonds (distance) C4'-P energy: -40.934 bonds (distance) P-C4' energy: -53.060 flat angles C4'-P-C4' energy: -53.773 flat angles P-C4'-P energy: -47.706 tors. eta vs tors. theta energy: -80.475 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -1018.450293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.450293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.450293 (E_RNA) where: Base-Base interactions energy: -617.571 where: short stacking energy: -263.393 Base-Backbone interact. energy: -0.355 local terms energy: -265.524334 where: bonds (distance) C4'-P energy: -37.193 bonds (distance) P-C4' energy: -54.774 flat angles C4'-P-C4' energy: -62.092 flat angles P-C4'-P energy: -36.680 tors. eta vs tors. theta energy: -74.785 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -940.956825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.956825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.956825 (E_RNA) where: Base-Base interactions energy: -563.737 where: short stacking energy: -239.371 Base-Backbone interact. energy: -0.669 local terms energy: -241.551093 where: bonds (distance) C4'-P energy: -45.884 bonds (distance) P-C4' energy: -48.701 flat angles C4'-P-C4' energy: -48.274 flat angles P-C4'-P energy: -32.880 tors. eta vs tors. theta energy: -65.813 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -860.535787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.535787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.735787 (E_RNA) where: Base-Base interactions energy: -491.272 where: short stacking energy: -212.637 Base-Backbone interact. energy: -0.764 local terms energy: -231.699837 where: bonds (distance) C4'-P energy: -43.463 bonds (distance) P-C4' energy: -48.002 flat angles C4'-P-C4' energy: -50.300 flat angles P-C4'-P energy: -25.997 tors. eta vs tors. theta energy: -63.938 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -859.011574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.011574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.211574 (E_RNA) where: Base-Base interactions energy: -485.647 where: short stacking energy: -206.420 Base-Backbone interact. energy: 0.904 local terms energy: -237.468504 where: bonds (distance) C4'-P energy: -43.766 bonds (distance) P-C4' energy: -52.002 flat angles C4'-P-C4' energy: -44.407 flat angles P-C4'-P energy: -41.941 tors. eta vs tors. theta energy: -55.353 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -803.048222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.048222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.048222 (E_RNA) where: Base-Base interactions energy: -442.081 where: short stacking energy: -185.897 Base-Backbone interact. energy: -1.493 local terms energy: -224.473756 where: bonds (distance) C4'-P energy: -50.153 bonds (distance) P-C4' energy: -41.455 flat angles C4'-P-C4' energy: -46.956 flat angles P-C4'-P energy: -34.349 tors. eta vs tors. theta energy: -51.561 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -762.634137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.634137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.434137 (E_RNA) where: Base-Base interactions energy: -419.105 where: short stacking energy: -186.908 Base-Backbone interact. energy: 4.666 local terms energy: -214.994999 where: bonds (distance) C4'-P energy: -33.681 bonds (distance) P-C4' energy: -49.259 flat angles C4'-P-C4' energy: -49.271 flat angles P-C4'-P energy: -37.469 tors. eta vs tors. theta energy: -45.315 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -751.736877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.736877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.536877 (E_RNA) where: Base-Base interactions energy: -419.726 where: short stacking energy: -168.210 Base-Backbone interact. energy: 0.222 local terms energy: -199.032634 where: bonds (distance) C4'-P energy: -34.463 bonds (distance) P-C4' energy: -48.329 flat angles C4'-P-C4' energy: -46.601 flat angles P-C4'-P energy: -40.188 tors. eta vs tors. theta energy: -29.452 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -1065.976404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.976404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.176404 (E_RNA) where: Base-Base interactions energy: -644.369 where: short stacking energy: -272.713 Base-Backbone interact. energy: -0.099 local terms energy: -284.708825 where: bonds (distance) C4'-P energy: -52.262 bonds (distance) P-C4' energy: -48.935 flat angles C4'-P-C4' energy: -58.474 flat angles P-C4'-P energy: -44.735 tors. eta vs tors. theta energy: -80.303 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -1070.873963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.873963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.873963 (E_RNA) where: Base-Base interactions energy: -653.726 where: short stacking energy: -275.974 Base-Backbone interact. energy: -0.796 local terms energy: -281.352297 where: bonds (distance) C4'-P energy: -61.563 bonds (distance) P-C4' energy: -53.173 flat angles C4'-P-C4' energy: -50.719 flat angles P-C4'-P energy: -40.589 tors. eta vs tors. theta energy: -75.308 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -1033.369398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.369398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.569398 (E_RNA) where: Base-Base interactions energy: -616.363 where: short stacking energy: -254.889 Base-Backbone interact. energy: -0.096 local terms energy: -280.110105 where: bonds (distance) C4'-P energy: -51.556 bonds (distance) P-C4' energy: -51.729 flat angles C4'-P-C4' energy: -60.434 flat angles P-C4'-P energy: -37.536 tors. eta vs tors. theta energy: -78.855 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -994.900114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.900114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.900114 (E_RNA) where: Base-Base interactions energy: -591.649 where: short stacking energy: -255.092 Base-Backbone interact. energy: -0.590 local terms energy: -267.661485 where: bonds (distance) C4'-P energy: -51.308 bonds (distance) P-C4' energy: -52.002 flat angles C4'-P-C4' energy: -56.930 flat angles P-C4'-P energy: -38.228 tors. eta vs tors. theta energy: -69.193 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -1001.945722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.945722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.945722 (E_RNA) where: Base-Base interactions energy: -615.438 where: short stacking energy: -268.493 Base-Backbone interact. energy: -0.843 local terms energy: -250.664695 where: bonds (distance) C4'-P energy: -40.729 bonds (distance) P-C4' energy: -52.039 flat angles C4'-P-C4' energy: -50.854 flat angles P-C4'-P energy: -35.685 tors. eta vs tors. theta energy: -71.357 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -860.947870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.947870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.147870 (E_RNA) where: Base-Base interactions energy: -491.861 where: short stacking energy: -222.586 Base-Backbone interact. energy: 0.461 local terms energy: -232.748019 where: bonds (distance) C4'-P energy: -45.181 bonds (distance) P-C4' energy: -46.092 flat angles C4'-P-C4' energy: -44.656 flat angles P-C4'-P energy: -30.901 tors. eta vs tors. theta energy: -65.918 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -870.026806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.026806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.026806 (E_RNA) where: Base-Base interactions energy: -499.657 where: short stacking energy: -204.993 Base-Backbone interact. energy: -0.851 local terms energy: -234.519139 where: bonds (distance) C4'-P energy: -41.343 bonds (distance) P-C4' energy: -42.233 flat angles C4'-P-C4' energy: -53.558 flat angles P-C4'-P energy: -35.507 tors. eta vs tors. theta energy: -61.879 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -836.186044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.186044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.986044 (E_RNA) where: Base-Base interactions energy: -496.313 where: short stacking energy: -218.993 Base-Backbone interact. energy: -1.516 local terms energy: -205.156236 where: bonds (distance) C4'-P energy: -43.709 bonds (distance) P-C4' energy: -27.213 flat angles C4'-P-C4' energy: -50.930 flat angles P-C4'-P energy: -21.698 tors. eta vs tors. theta energy: -61.606 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -766.301743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.301743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.101743 (E_RNA) where: Base-Base interactions energy: -431.398 where: short stacking energy: -179.800 Base-Backbone interact. energy: 2.804 local terms energy: -204.506859 where: bonds (distance) C4'-P energy: -41.136 bonds (distance) P-C4' energy: -33.071 flat angles C4'-P-C4' energy: -56.621 flat angles P-C4'-P energy: -27.083 tors. eta vs tors. theta energy: -46.597 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -742.926526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.926526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.726526 (E_RNA) where: Base-Base interactions energy: -421.561 where: short stacking energy: -164.382 Base-Backbone interact. energy: 1.691 local terms energy: -189.856305 where: bonds (distance) C4'-P energy: -37.999 bonds (distance) P-C4' energy: -46.129 flat angles C4'-P-C4' energy: -38.298 flat angles P-C4'-P energy: -26.620 tors. eta vs tors. theta energy: -40.810 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -1090.242279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.242279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.442279 (E_RNA) where: Base-Base interactions energy: -660.671 where: short stacking energy: -282.038 Base-Backbone interact. energy: -0.379 local terms energy: -292.392775 where: bonds (distance) C4'-P energy: -56.273 bonds (distance) P-C4' energy: -55.309 flat angles C4'-P-C4' energy: -55.757 flat angles P-C4'-P energy: -42.937 tors. eta vs tors. theta energy: -82.116 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -1082.945072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.945072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.945072 (E_RNA) where: Base-Base interactions energy: -652.039 where: short stacking energy: -276.463 Base-Backbone interact. energy: 0.791 local terms energy: -296.696432 where: bonds (distance) C4'-P energy: -50.270 bonds (distance) P-C4' energy: -60.486 flat angles C4'-P-C4' energy: -63.062 flat angles P-C4'-P energy: -40.567 tors. eta vs tors. theta energy: -82.311 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -1039.487281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.487281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.487281 (E_RNA) where: Base-Base interactions energy: -624.318 where: short stacking energy: -262.461 Base-Backbone interact. energy: -0.592 local terms energy: -279.576944 where: bonds (distance) C4'-P energy: -47.691 bonds (distance) P-C4' energy: -49.640 flat angles C4'-P-C4' energy: -56.947 flat angles P-C4'-P energy: -43.097 tors. eta vs tors. theta energy: -82.202 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -985.803299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.803299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.803299 (E_RNA) where: Base-Base interactions energy: -584.747 where: short stacking energy: -247.076 Base-Backbone interact. energy: -0.195 local terms energy: -265.861029 where: bonds (distance) C4'-P energy: -37.433 bonds (distance) P-C4' energy: -49.738 flat angles C4'-P-C4' energy: -64.988 flat angles P-C4'-P energy: -41.323 tors. eta vs tors. theta energy: -72.379 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -995.356189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.356189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.156189 (E_RNA) where: Base-Base interactions energy: -610.289 where: short stacking energy: -256.635 Base-Backbone interact. energy: -0.222 local terms energy: -251.644790 where: bonds (distance) C4'-P energy: -47.797 bonds (distance) P-C4' energy: -43.136 flat angles C4'-P-C4' energy: -54.898 flat angles P-C4'-P energy: -33.697 tors. eta vs tors. theta energy: -72.117 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -887.168508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.168508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.168508 (E_RNA) where: Base-Base interactions energy: -504.522 where: short stacking energy: -229.026 Base-Backbone interact. energy: -0.972 local terms energy: -246.674955 where: bonds (distance) C4'-P energy: -41.922 bonds (distance) P-C4' energy: -49.275 flat angles C4'-P-C4' energy: -50.558 flat angles P-C4'-P energy: -40.546 tors. eta vs tors. theta energy: -64.374 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -843.800259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.800259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.600259 (E_RNA) where: Base-Base interactions energy: -476.079 where: short stacking energy: -200.746 Base-Backbone interact. energy: -0.973 local terms energy: -233.547891 where: bonds (distance) C4'-P energy: -45.512 bonds (distance) P-C4' energy: -52.242 flat angles C4'-P-C4' energy: -56.896 flat angles P-C4'-P energy: -31.236 tors. eta vs tors. theta energy: -47.662 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -829.284088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.284088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.484088 (E_RNA) where: Base-Base interactions energy: -472.333 where: short stacking energy: -205.415 Base-Backbone interact. energy: -0.815 local terms energy: -219.336238 where: bonds (distance) C4'-P energy: -39.368 bonds (distance) P-C4' energy: -48.777 flat angles C4'-P-C4' energy: -47.141 flat angles P-C4'-P energy: -29.281 tors. eta vs tors. theta energy: -54.769 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -779.204123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.204123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.804123 (E_RNA) where: Base-Base interactions energy: -440.655 where: short stacking energy: -190.483 Base-Backbone interact. energy: -0.847 local terms energy: -206.301795 where: bonds (distance) C4'-P energy: -43.325 bonds (distance) P-C4' energy: -45.474 flat angles C4'-P-C4' energy: -52.013 flat angles P-C4'-P energy: -29.368 tors. eta vs tors. theta energy: -36.121 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -727.976294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.976294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.176294 (E_RNA) where: Base-Base interactions energy: -418.410 where: short stacking energy: -164.923 Base-Backbone interact. energy: 3.449 local terms energy: -176.215568 where: bonds (distance) C4'-P energy: -41.901 bonds (distance) P-C4' energy: -40.850 flat angles C4'-P-C4' energy: -37.144 flat angles P-C4'-P energy: -24.852 tors. eta vs tors. theta energy: -31.468 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -1077.273046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.273046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.873046 (E_RNA) where: Base-Base interactions energy: -648.609 where: short stacking energy: -281.970 Base-Backbone interact. energy: -0.754 local terms energy: -296.510348 where: bonds (distance) C4'-P energy: -61.604 bonds (distance) P-C4' energy: -47.688 flat angles C4'-P-C4' energy: -57.329 flat angles P-C4'-P energy: -42.554 tors. eta vs tors. theta energy: -87.335 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -1062.556011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.556011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.756011 (E_RNA) where: Base-Base interactions energy: -642.045 where: short stacking energy: -290.035 Base-Backbone interact. energy: -0.231 local terms energy: -283.480161 where: bonds (distance) C4'-P energy: -47.490 bonds (distance) P-C4' energy: -48.594 flat angles C4'-P-C4' energy: -58.570 flat angles P-C4'-P energy: -43.381 tors. eta vs tors. theta energy: -85.445 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -1068.771439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.771439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.171439 (E_RNA) where: Base-Base interactions energy: -650.323 where: short stacking energy: -266.459 Base-Backbone interact. energy: -0.937 local terms energy: -287.911175 where: bonds (distance) C4'-P energy: -57.236 bonds (distance) P-C4' energy: -57.055 flat angles C4'-P-C4' energy: -53.779 flat angles P-C4'-P energy: -40.623 tors. eta vs tors. theta energy: -79.218 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -1027.721815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.721815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.721815 (E_RNA) where: Base-Base interactions energy: -626.943 where: short stacking energy: -283.174 Base-Backbone interact. energy: -0.344 local terms energy: -265.434859 where: bonds (distance) C4'-P energy: -48.750 bonds (distance) P-C4' energy: -43.791 flat angles C4'-P-C4' energy: -56.710 flat angles P-C4'-P energy: -40.558 tors. eta vs tors. theta energy: -75.626 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -969.179374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.179374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.379374 (E_RNA) where: Base-Base interactions energy: -576.674 where: short stacking energy: -236.176 Base-Backbone interact. energy: -0.425 local terms energy: -255.280262 where: bonds (distance) C4'-P energy: -43.619 bonds (distance) P-C4' energy: -53.102 flat angles C4'-P-C4' energy: -48.501 flat angles P-C4'-P energy: -36.115 tors. eta vs tors. theta energy: -73.943 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -869.747133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.747133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.747133 (E_RNA) where: Base-Base interactions energy: -500.737 where: short stacking energy: -223.265 Base-Backbone interact. energy: 0.332 local terms energy: -234.342395 where: bonds (distance) C4'-P energy: -48.760 bonds (distance) P-C4' energy: -42.355 flat angles C4'-P-C4' energy: -49.148 flat angles P-C4'-P energy: -38.693 tors. eta vs tors. theta energy: -55.386 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -860.807705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.807705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.607705 (E_RNA) where: Base-Base interactions energy: -496.625 where: short stacking energy: -214.677 Base-Backbone interact. energy: 1.606 local terms energy: -232.589179 where: bonds (distance) C4'-P energy: -50.960 bonds (distance) P-C4' energy: -40.957 flat angles C4'-P-C4' energy: -50.302 flat angles P-C4'-P energy: -32.870 tors. eta vs tors. theta energy: -57.500 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -827.537151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.537151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.537151 (E_RNA) where: Base-Base interactions energy: -490.341 where: short stacking energy: -197.322 Base-Backbone interact. energy: 3.013 local terms energy: -205.209376 where: bonds (distance) C4'-P energy: -29.225 bonds (distance) P-C4' energy: -46.152 flat angles C4'-P-C4' energy: -52.375 flat angles P-C4'-P energy: -29.184 tors. eta vs tors. theta energy: -48.274 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -772.094853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.094853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.894853 (E_RNA) where: Base-Base interactions energy: -431.273 where: short stacking energy: -183.206 Base-Backbone interact. energy: -1.338 local terms energy: -206.283763 where: bonds (distance) C4'-P energy: -36.183 bonds (distance) P-C4' energy: -40.416 flat angles C4'-P-C4' energy: -55.676 flat angles P-C4'-P energy: -27.573 tors. eta vs tors. theta energy: -46.436 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -746.409900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.409900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.409900 (E_RNA) where: Base-Base interactions energy: -424.877 where: short stacking energy: -172.544 Base-Backbone interact. energy: 9.220 local terms energy: -195.752431 where: bonds (distance) C4'-P energy: -42.641 bonds (distance) P-C4' energy: -39.416 flat angles C4'-P-C4' energy: -46.346 flat angles P-C4'-P energy: -33.009 tors. eta vs tors. theta energy: -34.340 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -1087.998508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.998508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.998508 (E_RNA) where: Base-Base interactions energy: -666.102 where: short stacking energy: -295.311 Base-Backbone interact. energy: -0.812 local terms energy: -286.084954 where: bonds (distance) C4'-P energy: -52.285 bonds (distance) P-C4' energy: -52.848 flat angles C4'-P-C4' energy: -59.059 flat angles P-C4'-P energy: -39.717 tors. eta vs tors. theta energy: -82.176 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -1049.797633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.797633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.997633 (E_RNA) where: Base-Base interactions energy: -629.453 where: short stacking energy: -288.270 Base-Backbone interact. energy: -0.936 local terms energy: -291.607842 where: bonds (distance) C4'-P energy: -54.551 bonds (distance) P-C4' energy: -54.109 flat angles C4'-P-C4' energy: -58.123 flat angles P-C4'-P energy: -45.238 tors. eta vs tors. theta energy: -79.586 Dist. restrs. and SS energy: -127.800 (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: 150 Temperature: 1.000000 Total energy: -1076.546245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.546245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.346245 (E_RNA) where: Base-Base interactions energy: -651.457 where: short stacking energy: -283.720 Base-Backbone interact. energy: -1.050 local terms energy: -290.838797 where: bonds (distance) C4'-P energy: -53.459 bonds (distance) P-C4' energy: -47.405 flat angles C4'-P-C4' energy: -62.598 flat angles P-C4'-P energy: -43.588 tors. eta vs tors. theta energy: -83.788 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -1033.391659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.391659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.391659 (E_RNA) where: Base-Base interactions energy: -619.114 where: short stacking energy: -265.323 Base-Backbone interact. energy: 4.207 local terms energy: -283.485375 where: bonds (distance) C4'-P energy: -47.868 bonds (distance) P-C4' energy: -51.320 flat angles C4'-P-C4' energy: -60.137 flat angles P-C4'-P energy: -46.200 tors. eta vs tors. theta energy: -77.959 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -976.004865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.004865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.404865 (E_RNA) where: Base-Base interactions energy: -592.778 where: short stacking energy: -238.768 Base-Backbone interact. energy: -0.502 local terms energy: -253.124641 where: bonds (distance) C4'-P energy: -41.986 bonds (distance) P-C4' energy: -52.601 flat angles C4'-P-C4' energy: -47.037 flat angles P-C4'-P energy: -41.895 tors. eta vs tors. theta energy: -69.606 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -868.043296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.043296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.243296 (E_RNA) where: Base-Base interactions energy: -486.269 where: short stacking energy: -220.181 Base-Backbone interact. energy: -0.168 local terms energy: -244.805939 where: bonds (distance) C4'-P energy: -45.397 bonds (distance) P-C4' energy: -50.932 flat angles C4'-P-C4' energy: -48.885 flat angles P-C4'-P energy: -41.687 tors. eta vs tors. theta energy: -57.904 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -881.258028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.258028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.258028 (E_RNA) where: Base-Base interactions energy: -491.552 where: short stacking energy: -217.783 Base-Backbone interact. energy: 1.237 local terms energy: -255.942890 where: bonds (distance) C4'-P energy: -46.744 bonds (distance) P-C4' energy: -52.202 flat angles C4'-P-C4' energy: -58.924 flat angles P-C4'-P energy: -37.694 tors. eta vs tors. theta energy: -60.379 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -824.962343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.962343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.562343 (E_RNA) where: Base-Base interactions energy: -471.452 where: short stacking energy: -207.457 Base-Backbone interact. energy: -0.550 local terms energy: -221.560357 where: bonds (distance) C4'-P energy: -48.690 bonds (distance) P-C4' energy: -38.927 flat angles C4'-P-C4' energy: -50.198 flat angles P-C4'-P energy: -30.489 tors. eta vs tors. theta energy: -53.256 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -769.558924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.558924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.758924 (E_RNA) where: Base-Base interactions energy: -445.128 where: short stacking energy: -180.715 Base-Backbone interact. energy: 6.839 local terms energy: -194.470122 where: bonds (distance) C4'-P energy: -35.477 bonds (distance) P-C4' energy: -33.746 flat angles C4'-P-C4' energy: -47.971 flat angles P-C4'-P energy: -31.253 tors. eta vs tors. theta energy: -46.023 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -756.197646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.197646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.797646 (E_RNA) where: Base-Base interactions energy: -422.063 where: short stacking energy: -173.412 Base-Backbone interact. energy: -0.450 local terms energy: -202.284162 where: bonds (distance) C4'-P energy: -38.546 bonds (distance) P-C4' energy: -52.569 flat angles C4'-P-C4' energy: -42.516 flat angles P-C4'-P energy: -32.222 tors. eta vs tors. theta energy: -36.432 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -1077.291628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.291628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.491628 (E_RNA) where: Base-Base interactions energy: -655.021 where: short stacking energy: -278.216 Base-Backbone interact. energy: -0.339 local terms energy: -285.131303 where: bonds (distance) C4'-P energy: -56.417 bonds (distance) P-C4' energy: -56.304 flat angles C4'-P-C4' energy: -58.423 flat angles P-C4'-P energy: -35.075 tors. eta vs tors. theta energy: -78.912 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -1059.024254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.024254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.024254 (E_RNA) where: Base-Base interactions energy: -631.588 where: short stacking energy: -282.465 Base-Backbone interact. energy: -0.025 local terms energy: -292.410968 where: bonds (distance) C4'-P energy: -52.902 bonds (distance) P-C4' energy: -58.898 flat angles C4'-P-C4' energy: -56.100 flat angles P-C4'-P energy: -38.634 tors. eta vs tors. theta energy: -85.876 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -1034.174624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.174624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.774624 (E_RNA) where: Base-Base interactions energy: -628.727 where: short stacking energy: -267.304 Base-Backbone interact. energy: -1.741 local terms energy: -272.306082 where: bonds (distance) C4'-P energy: -48.780 bonds (distance) P-C4' energy: -47.751 flat angles C4'-P-C4' energy: -52.291 flat angles P-C4'-P energy: -45.708 tors. eta vs tors. theta energy: -77.776 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -1030.116958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.116958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.716958 (E_RNA) where: Base-Base interactions energy: -637.074 where: short stacking energy: -275.989 Base-Backbone interact. energy: 0.058 local terms energy: -261.700224 where: bonds (distance) C4'-P energy: -45.655 bonds (distance) P-C4' energy: -50.366 flat angles C4'-P-C4' energy: -54.037 flat angles P-C4'-P energy: -36.285 tors. eta vs tors. theta energy: -75.358 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -980.872041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.872041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.072041 (E_RNA) where: Base-Base interactions energy: -597.479 where: short stacking energy: -256.828 Base-Backbone interact. energy: 0.490 local terms energy: -247.082713 where: bonds (distance) C4'-P energy: -55.663 bonds (distance) P-C4' energy: -46.976 flat angles C4'-P-C4' energy: -42.994 flat angles P-C4'-P energy: -29.846 tors. eta vs tors. theta energy: -71.604 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -870.571120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.571120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.771120 (E_RNA) where: Base-Base interactions energy: -485.158 where: short stacking energy: -217.175 Base-Backbone interact. energy: 0.478 local terms energy: -249.091524 where: bonds (distance) C4'-P energy: -47.401 bonds (distance) P-C4' energy: -55.264 flat angles C4'-P-C4' energy: -49.588 flat angles P-C4'-P energy: -36.219 tors. eta vs tors. theta energy: -60.618 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -865.586118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.586118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.386118 (E_RNA) where: Base-Base interactions energy: -507.459 where: short stacking energy: -231.617 Base-Backbone interact. energy: 0.222 local terms energy: -225.149564 where: bonds (distance) C4'-P energy: -36.275 bonds (distance) P-C4' energy: -36.725 flat angles C4'-P-C4' energy: -53.825 flat angles P-C4'-P energy: -38.196 tors. eta vs tors. theta energy: -60.129 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -827.809326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.809326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.609326 (E_RNA) where: Base-Base interactions energy: -477.736 where: short stacking energy: -206.448 Base-Backbone interact. energy: 0.187 local terms energy: -217.059390 where: bonds (distance) C4'-P energy: -45.443 bonds (distance) P-C4' energy: -29.901 flat angles C4'-P-C4' energy: -51.180 flat angles P-C4'-P energy: -36.152 tors. eta vs tors. theta energy: -54.383 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -767.699695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.699695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.699695 (E_RNA) where: Base-Base interactions energy: -431.604 where: short stacking energy: -174.280 Base-Backbone interact. energy: 1.782 local terms energy: -202.877675 where: bonds (distance) C4'-P energy: -42.034 bonds (distance) P-C4' energy: -50.580 flat angles C4'-P-C4' energy: -42.639 flat angles P-C4'-P energy: -31.332 tors. eta vs tors. theta energy: -36.293 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -759.984132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.984132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.784132 (E_RNA) where: Base-Base interactions energy: -438.858 where: short stacking energy: -192.134 Base-Backbone interact. energy: 3.299 local terms energy: -191.225185 where: bonds (distance) C4'-P energy: -26.808 bonds (distance) P-C4' energy: -48.650 flat angles C4'-P-C4' energy: -38.601 flat angles P-C4'-P energy: -27.564 tors. eta vs tors. theta energy: -49.602 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -1087.815046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.815046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.815046 (E_RNA) where: Base-Base interactions energy: -655.737 where: short stacking energy: -283.150 Base-Backbone interact. energy: 0.409 local terms energy: -297.486894 where: bonds (distance) C4'-P energy: -49.672 bonds (distance) P-C4' energy: -55.773 flat angles C4'-P-C4' energy: -58.783 flat angles P-C4'-P energy: -43.471 tors. eta vs tors. theta energy: -89.788 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -1077.345124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.345124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.545124 (E_RNA) where: Base-Base interactions energy: -654.668 where: short stacking energy: -272.681 Base-Backbone interact. energy: -1.237 local terms energy: -284.639810 where: bonds (distance) C4'-P energy: -51.729 bonds (distance) P-C4' energy: -48.924 flat angles C4'-P-C4' energy: -58.814 flat angles P-C4'-P energy: -39.994 tors. eta vs tors. theta energy: -85.179 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -1047.828804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.828804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.828804 (E_RNA) where: Base-Base interactions energy: -637.125 where: short stacking energy: -274.879 Base-Backbone interact. energy: -1.619 local terms energy: -274.084629 where: bonds (distance) C4'-P energy: -53.069 bonds (distance) P-C4' energy: -46.600 flat angles C4'-P-C4' energy: -57.887 flat angles P-C4'-P energy: -43.014 tors. eta vs tors. theta energy: -73.514 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -1021.666674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.666674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.466674 (E_RNA) where: Base-Base interactions energy: -618.719 where: short stacking energy: -272.596 Base-Backbone interact. energy: -0.309 local terms energy: -269.439265 where: bonds (distance) C4'-P energy: -43.591 bonds (distance) P-C4' energy: -42.777 flat angles C4'-P-C4' energy: -60.891 flat angles P-C4'-P energy: -38.740 tors. eta vs tors. theta energy: -83.440 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -1008.954963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.954963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.154963 (E_RNA) where: Base-Base interactions energy: -610.852 where: short stacking energy: -246.005 Base-Backbone interact. energy: 0.044 local terms energy: -261.346962 where: bonds (distance) C4'-P energy: -51.405 bonds (distance) P-C4' energy: -46.315 flat angles C4'-P-C4' energy: -55.467 flat angles P-C4'-P energy: -42.347 tors. eta vs tors. theta energy: -65.813 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -874.215719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.215719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.415719 (E_RNA) where: Base-Base interactions energy: -505.701 where: short stacking energy: -220.031 Base-Backbone interact. energy: -0.595 local terms energy: -231.119690 where: bonds (distance) C4'-P energy: -40.372 bonds (distance) P-C4' energy: -47.192 flat angles C4'-P-C4' energy: -49.040 flat angles P-C4'-P energy: -37.880 tors. eta vs tors. theta energy: -56.635 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -830.683668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.683668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.483668 (E_RNA) where: Base-Base interactions energy: -470.860 where: short stacking energy: -207.651 Base-Backbone interact. energy: -1.747 local terms energy: -224.876939 where: bonds (distance) C4'-P energy: -41.275 bonds (distance) P-C4' energy: -45.758 flat angles C4'-P-C4' energy: -46.278 flat angles P-C4'-P energy: -32.000 tors. eta vs tors. theta energy: -59.566 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -847.888325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.888325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.088325 (E_RNA) where: Base-Base interactions energy: -484.605 where: short stacking energy: -217.924 Base-Backbone interact. energy: 3.231 local terms energy: -229.714270 where: bonds (distance) C4'-P energy: -53.165 bonds (distance) P-C4' energy: -43.081 flat angles C4'-P-C4' energy: -46.599 flat angles P-C4'-P energy: -25.655 tors. eta vs tors. theta energy: -61.214 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -769.138921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.138921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.738921 (E_RNA) where: Base-Base interactions energy: -440.134 where: short stacking energy: -170.270 Base-Backbone interact. energy: 3.482 local terms energy: -201.086530 where: bonds (distance) C4'-P energy: -44.589 bonds (distance) P-C4' energy: -49.844 flat angles C4'-P-C4' energy: -34.259 flat angles P-C4'-P energy: -29.822 tors. eta vs tors. theta energy: -42.571 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -737.675433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.675433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.675433 (E_RNA) where: Base-Base interactions energy: -419.744 where: short stacking energy: -168.299 Base-Backbone interact. energy: -0.757 local terms energy: -182.173919 where: bonds (distance) C4'-P energy: -42.695 bonds (distance) P-C4' energy: -30.874 flat angles C4'-P-C4' energy: -44.226 flat angles P-C4'-P energy: -29.352 tors. eta vs tors. theta energy: -35.028 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -1070.910228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.910228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.110228 (E_RNA) where: Base-Base interactions energy: -649.606 where: short stacking energy: -271.647 Base-Backbone interact. energy: -0.586 local terms energy: -283.917559 where: bonds (distance) C4'-P energy: -53.226 bonds (distance) P-C4' energy: -52.690 flat angles C4'-P-C4' energy: -60.085 flat angles P-C4'-P energy: -37.962 tors. eta vs tors. theta energy: -79.955 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -1066.174271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.174271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.174271 (E_RNA) where: Base-Base interactions energy: -649.166 where: short stacking energy: -278.973 Base-Backbone interact. energy: 0.636 local terms energy: -282.643846 where: bonds (distance) C4'-P energy: -43.716 bonds (distance) P-C4' energy: -52.108 flat angles C4'-P-C4' energy: -59.174 flat angles P-C4'-P energy: -41.147 tors. eta vs tors. theta energy: -86.499 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -1058.879345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.879345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.679345 (E_RNA) where: Base-Base interactions energy: -652.154 where: short stacking energy: -277.032 Base-Backbone interact. energy: -0.674 local terms energy: -272.851276 where: bonds (distance) C4'-P energy: -45.505 bonds (distance) P-C4' energy: -50.246 flat angles C4'-P-C4' energy: -55.140 flat angles P-C4'-P energy: -39.909 tors. eta vs tors. theta energy: -82.052 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -1026.967076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.967076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.567076 (E_RNA) where: Base-Base interactions energy: -632.741 where: short stacking energy: -277.825 Base-Backbone interact. energy: 0.490 local terms energy: -263.316393 where: bonds (distance) C4'-P energy: -45.293 bonds (distance) P-C4' energy: -54.271 flat angles C4'-P-C4' energy: -57.407 flat angles P-C4'-P energy: -30.220 tors. eta vs tors. theta energy: -76.125 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -991.816282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.816282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.616282 (E_RNA) where: Base-Base interactions energy: -593.328 where: short stacking energy: -253.163 Base-Backbone interact. energy: -0.345 local terms energy: -264.943839 where: bonds (distance) C4'-P energy: -49.887 bonds (distance) P-C4' energy: -48.091 flat angles C4'-P-C4' energy: -56.469 flat angles P-C4'-P energy: -36.265 tors. eta vs tors. theta energy: -74.232 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -881.737917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.737917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.937917 (E_RNA) where: Base-Base interactions energy: -517.278 where: short stacking energy: -223.583 Base-Backbone interact. energy: -0.534 local terms energy: -227.126264 where: bonds (distance) C4'-P energy: -28.838 bonds (distance) P-C4' energy: -49.616 flat angles C4'-P-C4' energy: -50.846 flat angles P-C4'-P energy: -35.401 tors. eta vs tors. theta energy: -62.424 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -830.568793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.568793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.768793 (E_RNA) where: Base-Base interactions energy: -469.620 where: short stacking energy: -209.158 Base-Backbone interact. energy: 1.160 local terms energy: -225.309350 where: bonds (distance) C4'-P energy: -35.696 bonds (distance) P-C4' energy: -44.068 flat angles C4'-P-C4' energy: -52.475 flat angles P-C4'-P energy: -40.849 tors. eta vs tors. theta energy: -52.220 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -848.150335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.150335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.750335 (E_RNA) where: Base-Base interactions energy: -504.518 where: short stacking energy: -196.445 Base-Backbone interact. energy: -0.368 local terms energy: -211.864753 where: bonds (distance) C4'-P energy: -30.619 bonds (distance) P-C4' energy: -44.772 flat angles C4'-P-C4' energy: -51.331 flat angles P-C4'-P energy: -35.042 tors. eta vs tors. theta energy: -50.101 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -778.797068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.797068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.597068 (E_RNA) where: Base-Base interactions energy: -444.154 where: short stacking energy: -173.225 Base-Backbone interact. energy: 3.051 local terms energy: -204.494539 where: bonds (distance) C4'-P energy: -46.140 bonds (distance) P-C4' energy: -38.350 flat angles C4'-P-C4' energy: -45.735 flat angles P-C4'-P energy: -32.155 tors. eta vs tors. theta energy: -42.116 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -754.208984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.208984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.008984 (E_RNA) where: Base-Base interactions energy: -428.942 where: short stacking energy: -177.984 Base-Backbone interact. energy: 0.906 local terms energy: -192.972672 where: bonds (distance) C4'-P energy: -43.806 bonds (distance) P-C4' energy: -33.738 flat angles C4'-P-C4' energy: -41.358 flat angles P-C4'-P energy: -27.873 tors. eta vs tors. theta energy: -46.198 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -1083.917158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.917158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.117158 (E_RNA) where: Base-Base interactions energy: -654.493 where: short stacking energy: -288.741 Base-Backbone interact. energy: -0.691 local terms energy: -291.932668 where: bonds (distance) C4'-P energy: -52.983 bonds (distance) P-C4' energy: -50.484 flat angles C4'-P-C4' energy: -60.829 flat angles P-C4'-P energy: -44.322 tors. eta vs tors. theta energy: -83.314 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -1051.567643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.567643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.767643 (E_RNA) where: Base-Base interactions energy: -645.316 where: short stacking energy: -287.067 Base-Backbone interact. energy: -0.430 local terms energy: -269.021538 where: bonds (distance) C4'-P energy: -39.574 bonds (distance) P-C4' energy: -52.276 flat angles C4'-P-C4' energy: -58.857 flat angles P-C4'-P energy: -40.113 tors. eta vs tors. theta energy: -78.202 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -1055.782062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.782062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.582062 (E_RNA) where: Base-Base interactions energy: -654.169 where: short stacking energy: -282.803 Base-Backbone interact. energy: 0.273 local terms energy: -268.685501 where: bonds (distance) C4'-P energy: -54.310 bonds (distance) P-C4' energy: -39.736 flat angles C4'-P-C4' energy: -52.586 flat angles P-C4'-P energy: -42.319 tors. eta vs tors. theta energy: -79.735 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -1039.486474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.486474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.486474 (E_RNA) where: Base-Base interactions energy: -625.884 where: short stacking energy: -256.766 Base-Backbone interact. energy: -1.960 local terms energy: -276.641922 where: bonds (distance) C4'-P energy: -54.501 bonds (distance) P-C4' energy: -54.110 flat angles C4'-P-C4' energy: -54.627 flat angles P-C4'-P energy: -41.456 tors. eta vs tors. theta energy: -71.947 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -977.385089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.385089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.585089 (E_RNA) where: Base-Base interactions energy: -589.614 where: short stacking energy: -242.172 Base-Backbone interact. energy: -0.370 local terms energy: -250.601047 where: bonds (distance) C4'-P energy: -49.435 bonds (distance) P-C4' energy: -42.673 flat angles C4'-P-C4' energy: -60.948 flat angles P-C4'-P energy: -33.204 tors. eta vs tors. theta energy: -64.340 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -873.686915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.686915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.686915 (E_RNA) where: Base-Base interactions energy: -511.909 where: short stacking energy: -231.021 Base-Backbone interact. energy: -0.349 local terms energy: -226.428074 where: bonds (distance) C4'-P energy: -44.515 bonds (distance) P-C4' energy: -45.580 flat angles C4'-P-C4' energy: -42.695 flat angles P-C4'-P energy: -30.356 tors. eta vs tors. theta energy: -63.283 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -850.651231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.651231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.851231 (E_RNA) where: Base-Base interactions energy: -481.525 where: short stacking energy: -203.382 Base-Backbone interact. energy: -1.362 local terms energy: -230.964824 where: bonds (distance) C4'-P energy: -38.691 bonds (distance) P-C4' energy: -56.517 flat angles C4'-P-C4' energy: -50.669 flat angles P-C4'-P energy: -32.588 tors. eta vs tors. theta energy: -52.500 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -847.186735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.186735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.186735 (E_RNA) where: Base-Base interactions energy: -489.700 where: short stacking energy: -196.806 Base-Backbone interact. energy: 1.956 local terms energy: -224.442970 where: bonds (distance) C4'-P energy: -40.861 bonds (distance) P-C4' energy: -47.848 flat angles C4'-P-C4' energy: -54.391 flat angles P-C4'-P energy: -28.111 tors. eta vs tors. theta energy: -53.232 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -763.914317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.914317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.514317 (E_RNA) where: Base-Base interactions energy: -431.977 where: short stacking energy: -166.567 Base-Backbone interact. energy: 2.926 local terms energy: -203.463030 where: bonds (distance) C4'-P energy: -41.828 bonds (distance) P-C4' energy: -49.863 flat angles C4'-P-C4' energy: -43.762 flat angles P-C4'-P energy: -32.633 tors. eta vs tors. theta energy: -35.377 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -752.596838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.596838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.796838 (E_RNA) where: Base-Base interactions energy: -411.736 where: short stacking energy: -161.050 Base-Backbone interact. energy: 4.288 local terms energy: -208.349242 where: bonds (distance) C4'-P energy: -41.213 bonds (distance) P-C4' energy: -32.673 flat angles C4'-P-C4' energy: -53.145 flat angles P-C4'-P energy: -37.018 tors. eta vs tors. theta energy: -44.300 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -1097.448932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.448932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.648932 (E_RNA) where: Base-Base interactions energy: -681.830 where: short stacking energy: -285.684 Base-Backbone interact. energy: -0.486 local terms energy: -278.332676 where: bonds (distance) C4'-P energy: -45.768 bonds (distance) P-C4' energy: -55.166 flat angles C4'-P-C4' energy: -57.089 flat angles P-C4'-P energy: -37.639 tors. eta vs tors. theta energy: -82.670 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -1061.622953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.622953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.822953 (E_RNA) where: Base-Base interactions energy: -635.024 where: short stacking energy: -267.699 Base-Backbone interact. energy: -0.500 local terms energy: -289.298292 where: bonds (distance) C4'-P energy: -52.109 bonds (distance) P-C4' energy: -56.015 flat angles C4'-P-C4' energy: -57.291 flat angles P-C4'-P energy: -45.778 tors. eta vs tors. theta energy: -78.105 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -1054.236239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.236239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.036239 (E_RNA) where: Base-Base interactions energy: -632.689 where: short stacking energy: -270.239 Base-Backbone interact. energy: -0.700 local terms energy: -287.646610 where: bonds (distance) C4'-P energy: -52.193 bonds (distance) P-C4' energy: -59.393 flat angles C4'-P-C4' energy: -60.963 flat angles P-C4'-P energy: -40.895 tors. eta vs tors. theta energy: -74.203 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -993.840877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.840877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.040877 (E_RNA) where: Base-Base interactions energy: -602.244 where: short stacking energy: -249.040 Base-Backbone interact. energy: -0.256 local terms energy: -254.540443 where: bonds (distance) C4'-P energy: -52.327 bonds (distance) P-C4' energy: -44.573 flat angles C4'-P-C4' energy: -52.646 flat angles P-C4'-P energy: -35.009 tors. eta vs tors. theta energy: -69.985 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -1006.186507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.186507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.386507 (E_RNA) where: Base-Base interactions energy: -607.597 where: short stacking energy: -252.177 Base-Backbone interact. energy: -0.395 local terms energy: -261.394726 where: bonds (distance) C4'-P energy: -41.696 bonds (distance) P-C4' energy: -55.364 flat angles C4'-P-C4' energy: -47.087 flat angles P-C4'-P energy: -39.010 tors. eta vs tors. theta energy: -78.239 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -898.678685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.678685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.678685 (E_RNA) where: Base-Base interactions energy: -523.691 where: short stacking energy: -206.470 Base-Backbone interact. energy: 1.508 local terms energy: -241.495695 where: bonds (distance) C4'-P energy: -35.259 bonds (distance) P-C4' energy: -56.053 flat angles C4'-P-C4' energy: -54.567 flat angles P-C4'-P energy: -34.016 tors. eta vs tors. theta energy: -61.601 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -855.302296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.302296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.302296 (E_RNA) where: Base-Base interactions energy: -486.157 where: short stacking energy: -212.041 Base-Backbone interact. energy: 0.261 local terms energy: -234.406300 where: bonds (distance) C4'-P energy: -52.042 bonds (distance) P-C4' energy: -39.765 flat angles C4'-P-C4' energy: -43.626 flat angles P-C4'-P energy: -36.860 tors. eta vs tors. theta energy: -62.114 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -822.191292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.191292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.191292 (E_RNA) where: Base-Base interactions energy: -476.713 where: short stacking energy: -210.324 Base-Backbone interact. energy: -0.719 local terms energy: -209.759662 where: bonds (distance) C4'-P energy: -41.114 bonds (distance) P-C4' energy: -41.815 flat angles C4'-P-C4' energy: -47.978 flat angles P-C4'-P energy: -24.479 tors. eta vs tors. theta energy: -54.375 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -783.089225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.089225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.289225 (E_RNA) where: Base-Base interactions energy: -438.977 where: short stacking energy: -177.000 Base-Backbone interact. energy: 6.072 local terms energy: -213.384546 where: bonds (distance) C4'-P energy: -51.703 bonds (distance) P-C4' energy: -41.900 flat angles C4'-P-C4' energy: -40.632 flat angles P-C4'-P energy: -36.524 tors. eta vs tors. theta energy: -42.626 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -741.901491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.901491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.301491 (E_RNA) where: Base-Base interactions energy: -388.021 where: short stacking energy: -166.691 Base-Backbone interact. energy: 0.481 local terms energy: -224.761336 where: bonds (distance) C4'-P energy: -46.046 bonds (distance) P-C4' energy: -55.399 flat angles C4'-P-C4' energy: -49.851 flat angles P-C4'-P energy: -34.223 tors. eta vs tors. theta energy: -39.242 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -1097.956156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.956156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.756156 (E_RNA) where: Base-Base interactions energy: -665.223 where: short stacking energy: -287.254 Base-Backbone interact. energy: -0.450 local terms energy: -299.083088 where: bonds (distance) C4'-P energy: -56.054 bonds (distance) P-C4' energy: -54.500 flat angles C4'-P-C4' energy: -60.715 flat angles P-C4'-P energy: -44.900 tors. eta vs tors. theta energy: -82.914 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -1064.183692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.183692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.583692 (E_RNA) where: Base-Base interactions energy: -653.015 where: short stacking energy: -273.663 Base-Backbone interact. energy: 1.038 local terms energy: -282.606711 where: bonds (distance) C4'-P energy: -53.483 bonds (distance) P-C4' energy: -53.727 flat angles C4'-P-C4' energy: -58.691 flat angles P-C4'-P energy: -37.420 tors. eta vs tors. theta energy: -79.285 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -1050.833778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.833778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.033778 (E_RNA) where: Base-Base interactions energy: -644.006 where: short stacking energy: -277.252 Base-Backbone interact. energy: 0.568 local terms energy: -270.595288 where: bonds (distance) C4'-P energy: -55.788 bonds (distance) P-C4' energy: -48.260 flat angles C4'-P-C4' energy: -54.454 flat angles P-C4'-P energy: -28.450 tors. eta vs tors. theta energy: -83.644 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -1001.445569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.445569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.645569 (E_RNA) where: Base-Base interactions energy: -629.545 where: short stacking energy: -246.945 Base-Backbone interact. energy: -1.596 local terms energy: -233.504098 where: bonds (distance) C4'-P energy: -47.071 bonds (distance) P-C4' energy: -42.535 flat angles C4'-P-C4' energy: -51.780 flat angles P-C4'-P energy: -28.240 tors. eta vs tors. theta energy: -63.878 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -1012.587981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.587981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.587981 (E_RNA) where: Base-Base interactions energy: -646.845 where: short stacking energy: -278.191 Base-Backbone interact. energy: 0.519 local terms energy: -231.261884 where: bonds (distance) C4'-P energy: -37.483 bonds (distance) P-C4' energy: -41.491 flat angles C4'-P-C4' energy: -48.422 flat angles P-C4'-P energy: -27.289 tors. eta vs tors. theta energy: -76.577 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -906.100956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.100956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.100956 (E_RNA) where: Base-Base interactions energy: -545.023 where: short stacking energy: -232.880 Base-Backbone interact. energy: -0.725 local terms energy: -225.353463 where: bonds (distance) C4'-P energy: -38.832 bonds (distance) P-C4' energy: -53.594 flat angles C4'-P-C4' energy: -49.346 flat angles P-C4'-P energy: -24.199 tors. eta vs tors. theta energy: -59.383 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -867.312768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.312768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.312768 (E_RNA) where: Base-Base interactions energy: -497.384 where: short stacking energy: -225.091 Base-Backbone interact. energy: 1.121 local terms energy: -236.050399 where: bonds (distance) C4'-P energy: -39.757 bonds (distance) P-C4' energy: -49.690 flat angles C4'-P-C4' energy: -44.911 flat angles P-C4'-P energy: -35.891 tors. eta vs tors. theta energy: -65.801 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -812.920581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.920581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.320581 (E_RNA) where: Base-Base interactions energy: -466.211 where: short stacking energy: -207.381 Base-Backbone interact. energy: -0.784 local terms energy: -216.325479 where: bonds (distance) C4'-P energy: -47.637 bonds (distance) P-C4' energy: -42.121 flat angles C4'-P-C4' energy: -42.279 flat angles P-C4'-P energy: -29.889 tors. eta vs tors. theta energy: -54.400 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -774.570300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.570300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.770300 (E_RNA) where: Base-Base interactions energy: -436.540 where: short stacking energy: -189.157 Base-Backbone interact. energy: -0.510 local terms energy: -209.720715 where: bonds (distance) C4'-P energy: -42.088 bonds (distance) P-C4' energy: -43.606 flat angles C4'-P-C4' energy: -49.606 flat angles P-C4'-P energy: -30.395 tors. eta vs tors. theta energy: -44.026 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -721.829207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.829207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.629207 (E_RNA) where: Base-Base interactions energy: -399.389 where: short stacking energy: -149.835 Base-Backbone interact. energy: -1.708 local terms energy: -187.532802 where: bonds (distance) C4'-P energy: -48.795 bonds (distance) P-C4' energy: -45.742 flat angles C4'-P-C4' energy: -31.420 flat angles P-C4'-P energy: -25.611 tors. eta vs tors. theta energy: -35.964 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -1089.347541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.347541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.547541 (E_RNA) where: Base-Base interactions energy: -653.508 where: short stacking energy: -284.373 Base-Backbone interact. energy: -1.297 local terms energy: -297.742248 where: bonds (distance) C4'-P energy: -54.485 bonds (distance) P-C4' energy: -52.225 flat angles C4'-P-C4' energy: -64.103 flat angles P-C4'-P energy: -45.521 tors. eta vs tors. theta energy: -81.408 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -1045.907125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.907125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.107125 (E_RNA) where: Base-Base interactions energy: -632.553 where: short stacking energy: -277.690 Base-Backbone interact. energy: -0.372 local terms energy: -276.182579 where: bonds (distance) C4'-P energy: -52.675 bonds (distance) P-C4' energy: -47.254 flat angles C4'-P-C4' energy: -61.878 flat angles P-C4'-P energy: -38.399 tors. eta vs tors. theta energy: -75.977 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -1046.871978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.871978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.071978 (E_RNA) where: Base-Base interactions energy: -631.017 where: short stacking energy: -276.337 Base-Backbone interact. energy: -1.081 local terms energy: -277.974673 where: bonds (distance) C4'-P energy: -45.241 bonds (distance) P-C4' energy: -54.495 flat angles C4'-P-C4' energy: -51.131 flat angles P-C4'-P energy: -49.393 tors. eta vs tors. theta energy: -77.715 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -1032.195220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.195220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.395220 (E_RNA) where: Base-Base interactions energy: -612.824 where: short stacking energy: -265.114 Base-Backbone interact. energy: -1.135 local terms energy: -281.435510 where: bonds (distance) C4'-P energy: -43.153 bonds (distance) P-C4' energy: -53.931 flat angles C4'-P-C4' energy: -64.221 flat angles P-C4'-P energy: -42.647 tors. eta vs tors. theta energy: -77.484 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -989.180043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.180043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.180043 (E_RNA) where: Base-Base interactions energy: -620.411 where: short stacking energy: -220.964 Base-Backbone interact. energy: -0.519 local terms energy: -233.250318 where: bonds (distance) C4'-P energy: -45.974 bonds (distance) P-C4' energy: -44.266 flat angles C4'-P-C4' energy: -47.709 flat angles P-C4'-P energy: -40.884 tors. eta vs tors. theta energy: -54.419 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -926.364083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.364083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.964083 (E_RNA) where: Base-Base interactions energy: -543.899 where: short stacking energy: -231.676 Base-Backbone interact. energy: 0.013 local terms energy: -251.078225 where: bonds (distance) C4'-P energy: -56.831 bonds (distance) P-C4' energy: -43.929 flat angles C4'-P-C4' energy: -54.125 flat angles P-C4'-P energy: -30.036 tors. eta vs tors. theta energy: -66.157 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -866.929583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.929583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.329583 (E_RNA) where: Base-Base interactions energy: -499.272 where: short stacking energy: -226.243 Base-Backbone interact. energy: 0.745 local terms energy: -238.802599 where: bonds (distance) C4'-P energy: -44.948 bonds (distance) P-C4' energy: -45.308 flat angles C4'-P-C4' energy: -52.202 flat angles P-C4'-P energy: -34.218 tors. eta vs tors. theta energy: -62.126 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -839.306596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.306596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.306596 (E_RNA) where: Base-Base interactions energy: -486.720 where: short stacking energy: -199.820 Base-Backbone interact. energy: -0.288 local terms energy: -217.298094 where: bonds (distance) C4'-P energy: -43.799 bonds (distance) P-C4' energy: -35.724 flat angles C4'-P-C4' energy: -50.811 flat angles P-C4'-P energy: -31.405 tors. eta vs tors. theta energy: -55.559 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -752.701913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.701913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.701913 (E_RNA) where: Base-Base interactions energy: -426.792 where: short stacking energy: -157.316 Base-Backbone interact. energy: -0.797 local terms energy: -190.112750 where: bonds (distance) C4'-P energy: -45.397 bonds (distance) P-C4' energy: -34.244 flat angles C4'-P-C4' energy: -45.995 flat angles P-C4'-P energy: -33.112 tors. eta vs tors. theta energy: -31.365 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -677.737861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.737861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.937861 (E_RNA) where: Base-Base interactions energy: -373.694 where: short stacking energy: -161.142 Base-Backbone interact. energy: -0.525 local terms energy: -184.718323 where: bonds (distance) C4'-P energy: -39.588 bonds (distance) P-C4' energy: -38.612 flat angles C4'-P-C4' energy: -48.395 flat angles P-C4'-P energy: -22.725 tors. eta vs tors. theta energy: -35.398 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: 1, replica: 9 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -1087.397552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.397552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.397552 (E_RNA) where: Base-Base interactions energy: -672.953 where: short stacking energy: -287.550 Base-Backbone interact. energy: -2.524 local terms energy: -276.920666 where: bonds (distance) C4'-P energy: -51.214 bonds (distance) P-C4' energy: -43.216 flat angles C4'-P-C4' energy: -59.461 flat angles P-C4'-P energy: -42.888 tors. eta vs tors. theta energy: -80.141 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -1053.368331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.368331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.368331 (E_RNA) where: Base-Base interactions energy: -650.897 where: short stacking energy: -286.216 Base-Backbone interact. energy: -1.153 local terms energy: -266.318373 where: bonds (distance) C4'-P energy: -55.685 bonds (distance) P-C4' energy: -41.727 flat angles C4'-P-C4' energy: -58.952 flat angles P-C4'-P energy: -32.917 tors. eta vs tors. theta energy: -77.038 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -1035.093308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.093308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.293308 (E_RNA) where: Base-Base interactions energy: -621.966 where: short stacking energy: -266.582 Base-Backbone interact. energy: -0.395 local terms energy: -275.931994 where: bonds (distance) C4'-P energy: -59.255 bonds (distance) P-C4' energy: -52.000 flat angles C4'-P-C4' energy: -52.762 flat angles P-C4'-P energy: -37.258 tors. eta vs tors. theta energy: -74.657 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -1032.837154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.837154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.037154 (E_RNA) where: Base-Base interactions energy: -611.163 where: short stacking energy: -256.774 Base-Backbone interact. energy: -0.711 local terms energy: -284.163833 where: bonds (distance) C4'-P energy: -56.310 bonds (distance) P-C4' energy: -45.223 flat angles C4'-P-C4' energy: -62.253 flat angles P-C4'-P energy: -37.496 tors. eta vs tors. theta energy: -82.882 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -967.748971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.748971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.348971 (E_RNA) where: Base-Base interactions energy: -574.865 where: short stacking energy: -236.142 Base-Backbone interact. energy: 0.474 local terms energy: -261.958258 where: bonds (distance) C4'-P energy: -50.065 bonds (distance) P-C4' energy: -54.906 flat angles C4'-P-C4' energy: -47.716 flat angles P-C4'-P energy: -44.832 tors. eta vs tors. theta energy: -64.440 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -929.313853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.313853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.513853 (E_RNA) where: Base-Base interactions energy: -553.593 where: short stacking energy: -236.393 Base-Backbone interact. energy: -0.467 local terms energy: -238.453462 where: bonds (distance) C4'-P energy: -43.379 bonds (distance) P-C4' energy: -47.640 flat angles C4'-P-C4' energy: -54.638 flat angles P-C4'-P energy: -23.459 tors. eta vs tors. theta energy: -69.337 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -859.210655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.210655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.410655 (E_RNA) where: Base-Base interactions energy: -495.504 where: short stacking energy: -213.589 Base-Backbone interact. energy: 1.427 local terms energy: -237.333705 where: bonds (distance) C4'-P energy: -48.312 bonds (distance) P-C4' energy: -41.438 flat angles C4'-P-C4' energy: -47.758 flat angles P-C4'-P energy: -35.163 tors. eta vs tors. theta energy: -64.662 Dist. restrs. and SS energy: -127.800 (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: 158 Temperature: 1.250000 Total energy: -822.549100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.549100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.349100 (E_RNA) where: Base-Base interactions energy: -457.414 where: short stacking energy: -189.031 Base-Backbone interact. energy: -0.745 local terms energy: -231.189839 where: bonds (distance) C4'-P energy: -49.140 bonds (distance) P-C4' energy: -40.092 flat angles C4'-P-C4' energy: -50.661 flat angles P-C4'-P energy: -37.489 tors. eta vs tors. theta energy: -53.808 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -757.456740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.456740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.456740 (E_RNA) where: Base-Base interactions energy: -416.291 where: short stacking energy: -162.951 Base-Backbone interact. energy: -0.111 local terms energy: -206.054264 where: bonds (distance) C4'-P energy: -47.034 bonds (distance) P-C4' energy: -39.417 flat angles C4'-P-C4' energy: -54.111 flat angles P-C4'-P energy: -24.373 tors. eta vs tors. theta energy: -41.120 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -705.671343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.671343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.071343 (E_RNA) where: Base-Base interactions energy: -400.925 where: short stacking energy: -172.607 Base-Backbone interact. energy: -1.705 local terms energy: -182.441280 where: bonds (distance) C4'-P energy: -43.134 bonds (distance) P-C4' energy: -39.796 flat angles C4'-P-C4' energy: -39.582 flat angles P-C4'-P energy: -26.297 tors. eta vs tors. theta energy: -33.632 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: 1, replica: 9 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -1087.291088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.291088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.091088 (E_RNA) where: Base-Base interactions energy: -665.696 where: short stacking energy: -276.185 Base-Backbone interact. energy: -0.454 local terms energy: -287.941138 where: bonds (distance) C4'-P energy: -53.429 bonds (distance) P-C4' energy: -56.252 flat angles C4'-P-C4' energy: -59.861 flat angles P-C4'-P energy: -38.538 tors. eta vs tors. theta energy: -79.862 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -1061.835602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.835602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.635602 (E_RNA) where: Base-Base interactions energy: -661.848 where: short stacking energy: -276.376 Base-Backbone interact. energy: -0.354 local terms energy: -266.433047 where: bonds (distance) C4'-P energy: -42.493 bonds (distance) P-C4' energy: -48.839 flat angles C4'-P-C4' energy: -52.659 flat angles P-C4'-P energy: -42.366 tors. eta vs tors. theta energy: -80.075 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -1037.775415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.775415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.775415 (E_RNA) where: Base-Base interactions energy: -635.170 where: short stacking energy: -285.952 Base-Backbone interact. energy: -0.496 local terms energy: -267.109416 where: bonds (distance) C4'-P energy: -44.589 bonds (distance) P-C4' energy: -44.971 flat angles C4'-P-C4' energy: -58.090 flat angles P-C4'-P energy: -37.907 tors. eta vs tors. theta energy: -81.552 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -1055.529422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.529422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.529422 (E_RNA) where: Base-Base interactions energy: -646.737 where: short stacking energy: -265.941 Base-Backbone interact. energy: 1.350 local terms energy: -275.142304 where: bonds (distance) C4'-P energy: -45.960 bonds (distance) P-C4' energy: -49.873 flat angles C4'-P-C4' energy: -57.117 flat angles P-C4'-P energy: -43.427 tors. eta vs tors. theta energy: -78.766 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -973.846905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.846905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.846905 (E_RNA) where: Base-Base interactions energy: -590.832 where: short stacking energy: -251.033 Base-Backbone interact. energy: -0.208 local terms energy: -247.806892 where: bonds (distance) C4'-P energy: -48.510 bonds (distance) P-C4' energy: -44.519 flat angles C4'-P-C4' energy: -46.498 flat angles P-C4'-P energy: -36.082 tors. eta vs tors. theta energy: -72.198 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -905.305392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.305392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.505392 (E_RNA) where: Base-Base interactions energy: -531.846 where: short stacking energy: -231.475 Base-Backbone interact. energy: 3.847 local terms energy: -240.506450 where: bonds (distance) C4'-P energy: -44.629 bonds (distance) P-C4' energy: -47.307 flat angles C4'-P-C4' energy: -43.630 flat angles P-C4'-P energy: -38.441 tors. eta vs tors. theta energy: -66.500 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -867.604550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.604550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.804550 (E_RNA) where: Base-Base interactions energy: -498.348 where: short stacking energy: -208.506 Base-Backbone interact. energy: -1.141 local terms energy: -231.315229 where: bonds (distance) C4'-P energy: -45.565 bonds (distance) P-C4' energy: -47.665 flat angles C4'-P-C4' energy: -47.173 flat angles P-C4'-P energy: -35.002 tors. eta vs tors. theta energy: -55.910 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -825.475906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.475906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.475906 (E_RNA) where: Base-Base interactions energy: -486.388 where: short stacking energy: -201.286 Base-Backbone interact. energy: 1.155 local terms energy: -205.243194 where: bonds (distance) C4'-P energy: -46.764 bonds (distance) P-C4' energy: -37.688 flat angles C4'-P-C4' energy: -49.867 flat angles P-C4'-P energy: -21.567 tors. eta vs tors. theta energy: -49.358 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -786.972464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.972464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.572464 (E_RNA) where: Base-Base interactions energy: -474.393 where: short stacking energy: -189.587 Base-Backbone interact. energy: 6.516 local terms energy: -187.695708 where: bonds (distance) C4'-P energy: -45.985 bonds (distance) P-C4' energy: -36.847 flat angles C4'-P-C4' energy: -44.638 flat angles P-C4'-P energy: -23.436 tors. eta vs tors. theta energy: -36.790 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -709.125280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.125280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.525280 (E_RNA) where: Base-Base interactions energy: -383.626 where: short stacking energy: -162.926 Base-Backbone interact. energy: 1.260 local terms energy: -206.158559 where: bonds (distance) C4'-P energy: -42.751 bonds (distance) P-C4' energy: -47.576 flat angles C4'-P-C4' energy: -33.104 flat angles P-C4'-P energy: -43.378 tors. eta vs tors. theta energy: -39.350 Dist. restrs. and SS energy: -120.600 (S_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: 160 Temperature: 0.900000 Total energy: -1077.966863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.966863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.166863 (E_RNA) where: Base-Base interactions energy: -654.510 where: short stacking energy: -294.271 Base-Backbone interact. energy: -0.150 local terms energy: -286.506387 where: bonds (distance) C4'-P energy: -48.389 bonds (distance) P-C4' energy: -46.874 flat angles C4'-P-C4' energy: -60.724 flat angles P-C4'-P energy: -41.005 tors. eta vs tors. theta energy: -89.514 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -1073.155656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.155656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.355656 (E_RNA) where: Base-Base interactions energy: -657.188 where: short stacking energy: -271.398 Base-Backbone interact. energy: -0.384 local terms energy: -278.783599 where: bonds (distance) C4'-P energy: -59.947 bonds (distance) P-C4' energy: -42.377 flat angles C4'-P-C4' energy: -60.183 flat angles P-C4'-P energy: -36.863 tors. eta vs tors. theta energy: -79.414 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -1038.489339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.489339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.689339 (E_RNA) where: Base-Base interactions energy: -638.779 where: short stacking energy: -278.466 Base-Backbone interact. energy: -0.944 local terms energy: -261.965685 where: bonds (distance) C4'-P energy: -44.436 bonds (distance) P-C4' energy: -57.390 flat angles C4'-P-C4' energy: -49.199 flat angles P-C4'-P energy: -35.227 tors. eta vs tors. theta energy: -75.714 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -1020.692677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.692677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.892677 (E_RNA) where: Base-Base interactions energy: -614.398 where: short stacking energy: -264.140 Base-Backbone interact. energy: 2.905 local terms energy: -272.399384 where: bonds (distance) C4'-P energy: -48.365 bonds (distance) P-C4' energy: -53.645 flat angles C4'-P-C4' energy: -56.650 flat angles P-C4'-P energy: -37.169 tors. eta vs tors. theta energy: -76.571 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -985.223468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.223468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.223468 (E_RNA) where: Base-Base interactions energy: -594.256 where: short stacking energy: -253.673 Base-Backbone interact. energy: -2.070 local terms energy: -253.897768 where: bonds (distance) C4'-P energy: -43.408 bonds (distance) P-C4' energy: -45.692 flat angles C4'-P-C4' energy: -53.271 flat angles P-C4'-P energy: -37.772 tors. eta vs tors. theta energy: -73.754 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -903.636840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.636840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.236840 (E_RNA) where: Base-Base interactions energy: -530.009 where: short stacking energy: -237.963 Base-Backbone interact. energy: 1.745 local terms energy: -243.972953 where: bonds (distance) C4'-P energy: -37.838 bonds (distance) P-C4' energy: -52.045 flat angles C4'-P-C4' energy: -48.775 flat angles P-C4'-P energy: -38.594 tors. eta vs tors. theta energy: -66.720 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -868.793416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.793416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.393416 (E_RNA) where: Base-Base interactions energy: -499.531 where: short stacking energy: -224.045 Base-Backbone interact. energy: -1.125 local terms energy: -236.736641 where: bonds (distance) C4'-P energy: -44.787 bonds (distance) P-C4' energy: -48.316 flat angles C4'-P-C4' energy: -58.278 flat angles P-C4'-P energy: -27.526 tors. eta vs tors. theta energy: -57.829 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -804.786583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.786583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.986583 (E_RNA) where: Base-Base interactions energy: -442.748 where: short stacking energy: -181.328 Base-Backbone interact. energy: -0.659 local terms energy: -224.579460 where: bonds (distance) C4'-P energy: -48.596 bonds (distance) P-C4' energy: -50.762 flat angles C4'-P-C4' energy: -52.601 flat angles P-C4'-P energy: -38.573 tors. eta vs tors. theta energy: -34.048 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -810.208583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.208583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.208583 (E_RNA) where: Base-Base interactions energy: -485.793 where: short stacking energy: -186.538 Base-Backbone interact. energy: 1.583 local terms energy: -190.999018 where: bonds (distance) C4'-P energy: -44.383 bonds (distance) P-C4' energy: -40.794 flat angles C4'-P-C4' energy: -35.883 flat angles P-C4'-P energy: -31.735 tors. eta vs tors. theta energy: -38.202 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -690.051734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.051734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.451734 (E_RNA) where: Base-Base interactions energy: -371.462 where: short stacking energy: -141.186 Base-Backbone interact. energy: -0.461 local terms energy: -197.528413 where: bonds (distance) C4'-P energy: -42.573 bonds (distance) P-C4' energy: -52.167 flat angles C4'-P-C4' energy: -38.875 flat angles P-C4'-P energy: -30.544 tors. eta vs tors. theta energy: -33.369 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: 1, replica: 9 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -1069.282876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.282876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.482876 (E_RNA) where: Base-Base interactions energy: -638.531 where: short stacking energy: -276.853 Base-Backbone interact. energy: 1.262 local terms energy: -295.214526 where: bonds (distance) C4'-P energy: -59.572 bonds (distance) P-C4' energy: -47.949 flat angles C4'-P-C4' energy: -63.194 flat angles P-C4'-P energy: -39.222 tors. eta vs tors. theta energy: -85.278 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -1068.262777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.262777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.462777 (E_RNA) where: Base-Base interactions energy: -646.884 where: short stacking energy: -279.461 Base-Backbone interact. energy: -0.578 local terms energy: -284.000071 where: bonds (distance) C4'-P energy: -46.176 bonds (distance) P-C4' energy: -55.186 flat angles C4'-P-C4' energy: -56.378 flat angles P-C4'-P energy: -45.148 tors. eta vs tors. theta energy: -81.112 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -1053.347433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.347433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.547433 (E_RNA) where: Base-Base interactions energy: -651.233 where: short stacking energy: -254.357 Base-Backbone interact. energy: -0.641 local terms energy: -264.673940 where: bonds (distance) C4'-P energy: -48.331 bonds (distance) P-C4' energy: -49.016 flat angles C4'-P-C4' energy: -55.861 flat angles P-C4'-P energy: -37.661 tors. eta vs tors. theta energy: -73.804 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -964.919913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.919913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.119913 (E_RNA) where: Base-Base interactions energy: -586.733 where: short stacking energy: -248.933 Base-Backbone interact. energy: -1.546 local terms energy: -239.841501 where: bonds (distance) C4'-P energy: -41.292 bonds (distance) P-C4' energy: -49.499 flat angles C4'-P-C4' energy: -60.423 flat angles P-C4'-P energy: -26.485 tors. eta vs tors. theta energy: -62.142 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -987.964457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.964457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.164457 (E_RNA) where: Base-Base interactions energy: -603.764 where: short stacking energy: -242.437 Base-Backbone interact. energy: -0.507 local terms energy: -246.893074 where: bonds (distance) C4'-P energy: -50.021 bonds (distance) P-C4' energy: -52.514 flat angles C4'-P-C4' energy: -46.877 flat angles P-C4'-P energy: -28.775 tors. eta vs tors. theta energy: -68.707 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -891.201246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.201246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.201246 (E_RNA) where: Base-Base interactions energy: -522.151 where: short stacking energy: -217.393 Base-Backbone interact. energy: 0.309 local terms energy: -234.359624 where: bonds (distance) C4'-P energy: -38.709 bonds (distance) P-C4' energy: -47.096 flat angles C4'-P-C4' energy: -57.731 flat angles P-C4'-P energy: -31.416 tors. eta vs tors. theta energy: -59.408 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -848.269873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.269873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.069873 (E_RNA) where: Base-Base interactions energy: -493.414 where: short stacking energy: -199.992 Base-Backbone interact. energy: 1.767 local terms energy: -223.423263 where: bonds (distance) C4'-P energy: -43.133 bonds (distance) P-C4' energy: -47.912 flat angles C4'-P-C4' energy: -45.520 flat angles P-C4'-P energy: -33.599 tors. eta vs tors. theta energy: -53.260 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -758.332239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.332239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.132239 (E_RNA) where: Base-Base interactions energy: -427.957 where: short stacking energy: -176.632 Base-Backbone interact. energy: -0.587 local terms energy: -196.588311 where: bonds (distance) C4'-P energy: -27.593 bonds (distance) P-C4' energy: -40.763 flat angles C4'-P-C4' energy: -54.539 flat angles P-C4'-P energy: -37.198 tors. eta vs tors. theta energy: -36.496 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -789.117758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.117758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.117758 (E_RNA) where: Base-Base interactions energy: -446.598 where: short stacking energy: -186.369 Base-Backbone interact. energy: -1.241 local terms energy: -206.279022 where: bonds (distance) C4'-P energy: -50.228 bonds (distance) P-C4' energy: -37.765 flat angles C4'-P-C4' energy: -49.137 flat angles P-C4'-P energy: -19.351 tors. eta vs tors. theta energy: -49.797 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -730.585143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.585143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.585143 (E_RNA) where: Base-Base interactions energy: -386.557 where: short stacking energy: -164.851 Base-Backbone interact. energy: -0.050 local terms energy: -208.977438 where: bonds (distance) C4'-P energy: -41.683 bonds (distance) P-C4' energy: -43.344 flat angles C4'-P-C4' energy: -48.386 flat angles P-C4'-P energy: -35.766 tors. eta vs tors. theta energy: -39.798 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -1084.556192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.556192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.356192 (E_RNA) where: Base-Base interactions energy: -655.752 where: short stacking energy: -292.890 Base-Backbone interact. energy: -0.268 local terms energy: -295.336718 where: bonds (distance) C4'-P energy: -53.123 bonds (distance) P-C4' energy: -53.856 flat angles C4'-P-C4' energy: -63.362 flat angles P-C4'-P energy: -42.344 tors. eta vs tors. theta energy: -82.652 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -1055.161930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.161930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.161930 (E_RNA) where: Base-Base interactions energy: -649.900 where: short stacking energy: -270.165 Base-Backbone interact. energy: -0.282 local terms energy: -269.979616 where: bonds (distance) C4'-P energy: -37.206 bonds (distance) P-C4' energy: -61.131 flat angles C4'-P-C4' energy: -58.457 flat angles P-C4'-P energy: -42.501 tors. eta vs tors. theta energy: -70.686 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -1039.527527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.527527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.327527 (E_RNA) where: Base-Base interactions energy: -634.292 where: short stacking energy: -255.071 Base-Backbone interact. energy: -0.458 local terms energy: -271.576889 where: bonds (distance) C4'-P energy: -44.426 bonds (distance) P-C4' energy: -55.923 flat angles C4'-P-C4' energy: -62.210 flat angles P-C4'-P energy: -38.391 tors. eta vs tors. theta energy: -70.626 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -979.097163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.097163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.497163 (E_RNA) where: Base-Base interactions energy: -590.271 where: short stacking energy: -254.742 Base-Backbone interact. energy: 2.496 local terms energy: -261.721329 where: bonds (distance) C4'-P energy: -41.269 bonds (distance) P-C4' energy: -57.291 flat angles C4'-P-C4' energy: -52.356 flat angles P-C4'-P energy: -39.480 tors. eta vs tors. theta energy: -71.326 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -889.622096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.622096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.022097 (E_RNA) where: Base-Base interactions energy: -517.711 where: short stacking energy: -230.170 Base-Backbone interact. energy: -0.767 local terms energy: -241.543654 where: bonds (distance) C4'-P energy: -36.488 bonds (distance) P-C4' energy: -44.659 flat angles C4'-P-C4' energy: -57.730 flat angles P-C4'-P energy: -38.205 tors. eta vs tors. theta energy: -64.461 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -970.275422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.275422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.475422 (E_RNA) where: Base-Base interactions energy: -582.962 where: short stacking energy: -256.874 Base-Backbone interact. energy: -0.936 local terms energy: -249.577880 where: bonds (distance) C4'-P energy: -43.602 bonds (distance) P-C4' energy: -43.835 flat angles C4'-P-C4' energy: -59.617 flat angles P-C4'-P energy: -30.956 tors. eta vs tors. theta energy: -71.569 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -842.322559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.322559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.522559 (E_RNA) where: Base-Base interactions energy: -478.811 where: short stacking energy: -201.675 Base-Backbone interact. energy: -0.724 local terms energy: -225.987298 where: bonds (distance) C4'-P energy: -43.851 bonds (distance) P-C4' energy: -51.058 flat angles C4'-P-C4' energy: -52.366 flat angles P-C4'-P energy: -35.392 tors. eta vs tors. theta energy: -43.319 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -774.028997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.028997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.428997 (E_RNA) where: Base-Base interactions energy: -429.275 where: short stacking energy: -164.042 Base-Backbone interact. energy: -0.465 local terms energy: -214.689402 where: bonds (distance) C4'-P energy: -49.592 bonds (distance) P-C4' energy: -50.783 flat angles C4'-P-C4' energy: -49.128 flat angles P-C4'-P energy: -26.445 tors. eta vs tors. theta energy: -38.742 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -737.903026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.903026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.103026 (E_RNA) where: Base-Base interactions energy: -411.631 where: short stacking energy: -161.811 Base-Backbone interact. energy: -2.594 local terms energy: -195.877943 where: bonds (distance) C4'-P energy: -43.814 bonds (distance) P-C4' energy: -47.897 flat angles C4'-P-C4' energy: -33.780 flat angles P-C4'-P energy: -31.537 tors. eta vs tors. theta energy: -38.850 Dist. restrs. and SS energy: -127.800 (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: 162 Temperature: 1.350000 Total energy: -819.901843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.901843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.701843 (E_RNA) where: Base-Base interactions energy: -473.550 where: short stacking energy: -198.526 Base-Backbone interact. energy: 0.570 local terms energy: -213.722270 where: bonds (distance) C4'-P energy: -38.777 bonds (distance) P-C4' energy: -41.228 flat angles C4'-P-C4' energy: -35.348 flat angles P-C4'-P energy: -39.388 tors. eta vs tors. theta energy: -58.981 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -1077.071152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.071152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.271152 (E_RNA) where: Base-Base interactions energy: -641.059 where: short stacking energy: -280.895 Base-Backbone interact. energy: -1.420 local terms energy: -297.792433 where: bonds (distance) C4'-P energy: -61.221 bonds (distance) P-C4' energy: -55.759 flat angles C4'-P-C4' energy: -62.451 flat angles P-C4'-P energy: -43.217 tors. eta vs tors. theta energy: -75.145 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -1048.003865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.003865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.203865 (E_RNA) where: Base-Base interactions energy: -634.365 where: short stacking energy: -275.671 Base-Backbone interact. energy: -0.221 local terms energy: -276.617440 where: bonds (distance) C4'-P energy: -54.422 bonds (distance) P-C4' energy: -46.998 flat angles C4'-P-C4' energy: -58.495 flat angles P-C4'-P energy: -38.609 tors. eta vs tors. theta energy: -78.093 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -1035.299905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.299905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.499905 (E_RNA) where: Base-Base interactions energy: -630.743 where: short stacking energy: -265.664 Base-Backbone interact. energy: -0.216 local terms energy: -267.541131 where: bonds (distance) C4'-P energy: -51.402 bonds (distance) P-C4' energy: -52.564 flat angles C4'-P-C4' energy: -50.299 flat angles P-C4'-P energy: -38.819 tors. eta vs tors. theta energy: -74.457 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -995.223593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.223593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.423593 (E_RNA) where: Base-Base interactions energy: -601.924 where: short stacking energy: -238.834 Base-Backbone interact. energy: -0.251 local terms energy: -256.248894 where: bonds (distance) C4'-P energy: -46.094 bonds (distance) P-C4' energy: -57.122 flat angles C4'-P-C4' energy: -52.525 flat angles P-C4'-P energy: -30.804 tors. eta vs tors. theta energy: -69.704 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -891.463711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.463711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.263711 (E_RNA) where: Base-Base interactions energy: -511.934 where: short stacking energy: -227.510 Base-Backbone interact. energy: -0.645 local terms energy: -245.684351 where: bonds (distance) C4'-P energy: -43.887 bonds (distance) P-C4' energy: -43.330 flat angles C4'-P-C4' energy: -49.457 flat angles P-C4'-P energy: -43.316 tors. eta vs tors. theta energy: -65.694 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -956.560518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.560518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.560518 (E_RNA) where: Base-Base interactions energy: -576.743 where: short stacking energy: -255.023 Base-Backbone interact. energy: 1.530 local terms energy: -246.347958 where: bonds (distance) C4'-P energy: -38.817 bonds (distance) P-C4' energy: -45.279 flat angles C4'-P-C4' energy: -54.590 flat angles P-C4'-P energy: -34.143 tors. eta vs tors. theta energy: -73.518 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -881.235246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.235246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.035246 (E_RNA) where: Base-Base interactions energy: -503.623 where: short stacking energy: -233.656 Base-Backbone interact. energy: -0.294 local terms energy: -244.118265 where: bonds (distance) C4'-P energy: -41.269 bonds (distance) P-C4' energy: -40.136 flat angles C4'-P-C4' energy: -55.069 flat angles P-C4'-P energy: -41.835 tors. eta vs tors. theta energy: -65.810 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -764.766837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.766837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.566837 (E_RNA) where: Base-Base interactions energy: -414.251 where: short stacking energy: -168.066 Base-Backbone interact. energy: 0.085 local terms energy: -217.400626 where: bonds (distance) C4'-P energy: -54.029 bonds (distance) P-C4' energy: -51.187 flat angles C4'-P-C4' energy: -44.784 flat angles P-C4'-P energy: -30.656 tors. eta vs tors. theta energy: -36.743 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -704.134244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.134244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.734244 (E_RNA) where: Base-Base interactions energy: -402.256 where: short stacking energy: -177.871 Base-Backbone interact. energy: -0.963 local terms energy: -178.515732 where: bonds (distance) C4'-P energy: -51.505 bonds (distance) P-C4' energy: -35.977 flat angles C4'-P-C4' energy: -31.268 flat angles P-C4'-P energy: -13.523 tors. eta vs tors. theta energy: -46.242 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: 10, replica: 1 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -803.530396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.530396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.730396 (E_RNA) where: Base-Base interactions energy: -466.243 where: short stacking energy: -200.341 Base-Backbone interact. energy: -0.177 local terms energy: -209.310461 where: bonds (distance) C4'-P energy: -45.978 bonds (distance) P-C4' energy: -37.896 flat angles C4'-P-C4' energy: -46.573 flat angles P-C4'-P energy: -25.133 tors. eta vs tors. theta energy: -53.731 Dist. restrs. and SS energy: -127.800 (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: 164 Temperature: 0.900000 Total energy: -1076.480083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.480083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.680083 (E_RNA) where: Base-Base interactions energy: -657.259 where: short stacking energy: -273.683 Base-Backbone interact. energy: -0.269 local terms energy: -282.152164 where: bonds (distance) C4'-P energy: -54.459 bonds (distance) P-C4' energy: -60.559 flat angles C4'-P-C4' energy: -53.283 flat angles P-C4'-P energy: -35.677 tors. eta vs tors. theta energy: -78.174 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -1064.316869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.316869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.516869 (E_RNA) where: Base-Base interactions energy: -641.622 where: short stacking energy: -276.511 Base-Backbone interact. energy: -0.520 local terms energy: -285.375126 where: bonds (distance) C4'-P energy: -47.964 bonds (distance) P-C4' energy: -56.507 flat angles C4'-P-C4' energy: -61.334 flat angles P-C4'-P energy: -37.651 tors. eta vs tors. theta energy: -81.920 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -1017.097059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.097059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.297059 (E_RNA) where: Base-Base interactions energy: -602.917 where: short stacking energy: -241.811 Base-Backbone interact. energy: -0.571 local terms energy: -276.809084 where: bonds (distance) C4'-P energy: -46.976 bonds (distance) P-C4' energy: -56.257 flat angles C4'-P-C4' energy: -56.865 flat angles P-C4'-P energy: -49.463 tors. eta vs tors. theta energy: -67.248 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -1014.712326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.712326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.912326 (E_RNA) where: Base-Base interactions energy: -621.618 where: short stacking energy: -262.181 Base-Backbone interact. energy: -0.354 local terms energy: -255.939938 where: bonds (distance) C4'-P energy: -48.305 bonds (distance) P-C4' energy: -36.553 flat angles C4'-P-C4' energy: -58.266 flat angles P-C4'-P energy: -38.446 tors. eta vs tors. theta energy: -74.370 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -949.978874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.978874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.978874 (E_RNA) where: Base-Base interactions energy: -561.787 where: short stacking energy: -249.522 Base-Backbone interact. energy: 0.985 local terms energy: -254.176672 where: bonds (distance) C4'-P energy: -43.223 bonds (distance) P-C4' energy: -49.646 flat angles C4'-P-C4' energy: -58.378 flat angles P-C4'-P energy: -32.114 tors. eta vs tors. theta energy: -70.815 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -888.095519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.095519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.895519 (E_RNA) where: Base-Base interactions energy: -521.624 where: short stacking energy: -231.860 Base-Backbone interact. energy: 0.850 local terms energy: -234.122027 where: bonds (distance) C4'-P energy: -41.518 bonds (distance) P-C4' energy: -33.527 flat angles C4'-P-C4' energy: -54.494 flat angles P-C4'-P energy: -37.562 tors. eta vs tors. theta energy: -67.021 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -845.766990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.766990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.966990 (E_RNA) where: Base-Base interactions energy: -480.732 where: short stacking energy: -213.431 Base-Backbone interact. energy: 1.513 local terms energy: -229.747898 where: bonds (distance) C4'-P energy: -41.011 bonds (distance) P-C4' energy: -51.259 flat angles C4'-P-C4' energy: -45.324 flat angles P-C4'-P energy: -38.333 tors. eta vs tors. theta energy: -53.822 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -770.133196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.133196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.333196 (E_RNA) where: Base-Base interactions energy: -423.985 where: short stacking energy: -188.204 Base-Backbone interact. energy: -2.693 local terms energy: -206.654582 where: bonds (distance) C4'-P energy: -49.236 bonds (distance) P-C4' energy: -34.061 flat angles C4'-P-C4' energy: -50.226 flat angles P-C4'-P energy: -32.803 tors. eta vs tors. theta energy: -40.328 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -803.209548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.209548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.809548 (E_RNA) where: Base-Base interactions energy: -447.100 where: short stacking energy: -193.203 Base-Backbone interact. energy: -0.269 local terms energy: -224.440470 where: bonds (distance) C4'-P energy: -37.352 bonds (distance) P-C4' energy: -41.182 flat angles C4'-P-C4' energy: -49.977 flat angles P-C4'-P energy: -35.791 tors. eta vs tors. theta energy: -60.139 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -722.231540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.231540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.631540 (E_RNA) where: Base-Base interactions energy: -391.312 where: short stacking energy: -170.674 Base-Backbone interact. energy: 0.944 local terms energy: -211.263857 where: bonds (distance) C4'-P energy: -44.815 bonds (distance) P-C4' energy: -53.321 flat angles C4'-P-C4' energy: -46.528 flat angles P-C4'-P energy: -19.839 tors. eta vs tors. theta energy: -46.761 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: 1, replica: 9 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -1091.312422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.312422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.512422 (E_RNA) where: Base-Base interactions energy: -657.739 where: short stacking energy: -286.307 Base-Backbone interact. energy: -0.303 local terms energy: -296.470603 where: bonds (distance) C4'-P energy: -55.953 bonds (distance) P-C4' energy: -57.546 flat angles C4'-P-C4' energy: -46.781 flat angles P-C4'-P energy: -49.000 tors. eta vs tors. theta energy: -87.191 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -1021.876976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.876976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.876976 (E_RNA) where: Base-Base interactions energy: -629.329 where: short stacking energy: -245.898 Base-Backbone interact. energy: -0.274 local terms energy: -257.273838 where: bonds (distance) C4'-P energy: -46.522 bonds (distance) P-C4' energy: -50.273 flat angles C4'-P-C4' energy: -56.048 flat angles P-C4'-P energy: -35.092 tors. eta vs tors. theta energy: -69.339 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -1060.501231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.501231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.501231 (E_RNA) where: Base-Base interactions energy: -631.299 where: short stacking energy: -267.168 Base-Backbone interact. energy: -0.492 local terms energy: -293.709824 where: bonds (distance) C4'-P energy: -53.199 bonds (distance) P-C4' energy: -55.042 flat angles C4'-P-C4' energy: -60.840 flat angles P-C4'-P energy: -40.964 tors. eta vs tors. theta energy: -83.666 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -1031.806357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.806357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.806357 (E_RNA) where: Base-Base interactions energy: -642.340 where: short stacking energy: -263.731 Base-Backbone interact. energy: -0.315 local terms energy: -254.150412 where: bonds (distance) C4'-P energy: -36.739 bonds (distance) P-C4' energy: -48.008 flat angles C4'-P-C4' energy: -55.651 flat angles P-C4'-P energy: -39.034 tors. eta vs tors. theta energy: -74.718 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -975.054080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.054080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.054080 (E_RNA) where: Base-Base interactions energy: -568.319 where: short stacking energy: -243.696 Base-Backbone interact. energy: -0.474 local terms energy: -271.260860 where: bonds (distance) C4'-P energy: -56.261 bonds (distance) P-C4' energy: -49.197 flat angles C4'-P-C4' energy: -54.416 flat angles P-C4'-P energy: -40.054 tors. eta vs tors. theta energy: -71.332 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -850.375623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.375623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.575623 (E_RNA) where: Base-Base interactions energy: -477.289 where: short stacking energy: -200.819 Base-Backbone interact. energy: -0.978 local terms energy: -235.309083 where: bonds (distance) C4'-P energy: -51.074 bonds (distance) P-C4' energy: -46.482 flat angles C4'-P-C4' energy: -43.817 flat angles P-C4'-P energy: -39.770 tors. eta vs tors. theta energy: -54.166 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -851.890697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.890697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.890697 (E_RNA) where: Base-Base interactions energy: -474.003 where: short stacking energy: -208.690 Base-Backbone interact. energy: -1.561 local terms energy: -241.326927 where: bonds (distance) C4'-P energy: -48.760 bonds (distance) P-C4' energy: -45.961 flat angles C4'-P-C4' energy: -53.805 flat angles P-C4'-P energy: -32.728 tors. eta vs tors. theta energy: -60.073 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -821.947648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.947648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.547648 (E_RNA) where: Base-Base interactions energy: -458.272 where: short stacking energy: -192.241 Base-Backbone interact. energy: -0.712 local terms energy: -231.563098 where: bonds (distance) C4'-P energy: -44.526 bonds (distance) P-C4' energy: -50.267 flat angles C4'-P-C4' energy: -40.809 flat angles P-C4'-P energy: -42.402 tors. eta vs tors. theta energy: -53.559 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -753.486163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.486163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.686163 (E_RNA) where: Base-Base interactions energy: -414.017 where: short stacking energy: -160.212 Base-Backbone interact. energy: -1.481 local terms energy: -201.188554 where: bonds (distance) C4'-P energy: -42.017 bonds (distance) P-C4' energy: -48.919 flat angles C4'-P-C4' energy: -51.819 flat angles P-C4'-P energy: -28.193 tors. eta vs tors. theta energy: -30.240 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -705.299681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.299681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.899681 (E_RNA) where: Base-Base interactions energy: -399.130 where: short stacking energy: -166.195 Base-Backbone interact. energy: -0.894 local terms energy: -191.875100 where: bonds (distance) C4'-P energy: -35.175 bonds (distance) P-C4' energy: -30.834 flat angles C4'-P-C4' energy: -46.040 flat angles P-C4'-P energy: -38.499 tors. eta vs tors. theta energy: -41.326 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: 9 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -1088.871707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.871707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.871707 (E_RNA) where: Base-Base interactions energy: -667.621 where: short stacking energy: -294.851 Base-Backbone interact. energy: -0.374 local terms energy: -285.877068 where: bonds (distance) C4'-P energy: -46.758 bonds (distance) P-C4' energy: -57.025 flat angles C4'-P-C4' energy: -55.326 flat angles P-C4'-P energy: -42.071 tors. eta vs tors. theta energy: -84.696 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -1036.797975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.797975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.397975 (E_RNA) where: Base-Base interactions energy: -646.775 where: short stacking energy: -272.441 Base-Backbone interact. energy: -0.492 local terms energy: -258.131158 where: bonds (distance) C4'-P energy: -44.487 bonds (distance) P-C4' energy: -46.073 flat angles C4'-P-C4' energy: -59.553 flat angles P-C4'-P energy: -36.532 tors. eta vs tors. theta energy: -71.487 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -1045.933942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.933942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.933942 (E_RNA) where: Base-Base interactions energy: -641.578 where: short stacking energy: -257.877 Base-Backbone interact. energy: -0.216 local terms energy: -269.140543 where: bonds (distance) C4'-P energy: -47.194 bonds (distance) P-C4' energy: -55.018 flat angles C4'-P-C4' energy: -58.216 flat angles P-C4'-P energy: -38.628 tors. eta vs tors. theta energy: -70.084 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -1027.570941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.570941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.770941 (E_RNA) where: Base-Base interactions energy: -617.892 where: short stacking energy: -257.167 Base-Backbone interact. energy: 0.097 local terms energy: -272.976072 where: bonds (distance) C4'-P energy: -62.466 bonds (distance) P-C4' energy: -34.167 flat angles C4'-P-C4' energy: -57.847 flat angles P-C4'-P energy: -39.149 tors. eta vs tors. theta energy: -79.347 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -964.587930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.587930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.787930 (E_RNA) where: Base-Base interactions energy: -568.551 where: short stacking energy: -246.584 Base-Backbone interact. energy: -0.928 local terms energy: -258.308545 where: bonds (distance) C4'-P energy: -51.822 bonds (distance) P-C4' energy: -45.318 flat angles C4'-P-C4' energy: -54.075 flat angles P-C4'-P energy: -34.681 tors. eta vs tors. theta energy: -72.412 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -866.461104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.461104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.461104 (E_RNA) where: Base-Base interactions energy: -494.791 where: short stacking energy: -211.963 Base-Backbone interact. energy: -1.092 local terms energy: -235.578264 where: bonds (distance) C4'-P energy: -47.297 bonds (distance) P-C4' energy: -53.226 flat angles C4'-P-C4' energy: -46.184 flat angles P-C4'-P energy: -36.014 tors. eta vs tors. theta energy: -52.857 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -859.747302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.747302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.747302 (E_RNA) where: Base-Base interactions energy: -474.921 where: short stacking energy: -212.963 Base-Backbone interact. energy: -0.819 local terms energy: -249.007813 where: bonds (distance) C4'-P energy: -49.593 bonds (distance) P-C4' energy: -52.131 flat angles C4'-P-C4' energy: -46.962 flat angles P-C4'-P energy: -42.340 tors. eta vs tors. theta energy: -57.981 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -841.881819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.881819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.481819 (E_RNA) where: Base-Base interactions energy: -475.939 where: short stacking energy: -213.308 Base-Backbone interact. energy: 0.214 local terms energy: -234.755983 where: bonds (distance) C4'-P energy: -46.647 bonds (distance) P-C4' energy: -42.656 flat angles C4'-P-C4' energy: -46.696 flat angles P-C4'-P energy: -40.180 tors. eta vs tors. theta energy: -58.577 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -698.991525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.991525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.991525 (E_RNA) where: Base-Base interactions energy: -378.981 where: short stacking energy: -167.260 Base-Backbone interact. energy: -0.459 local terms energy: -202.551674 where: bonds (distance) C4'-P energy: -44.366 bonds (distance) P-C4' energy: -45.873 flat angles C4'-P-C4' energy: -51.427 flat angles P-C4'-P energy: -28.996 tors. eta vs tors. theta energy: -31.890 Dist. restrs. and SS energy: -117.000 (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: 166 Temperature: 1.350000 Total energy: -738.209274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.209274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.409274 (E_RNA) where: Base-Base interactions energy: -418.121 where: short stacking energy: -154.512 Base-Backbone interact. energy: 1.393 local terms energy: -184.681330 where: bonds (distance) C4'-P energy: -46.142 bonds (distance) P-C4' energy: -42.733 flat angles C4'-P-C4' energy: -37.609 flat angles P-C4'-P energy: -30.685 tors. eta vs tors. theta energy: -27.513 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -1099.618478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.618478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.818478 (E_RNA) where: Base-Base interactions energy: -663.445 where: short stacking energy: -299.198 Base-Backbone interact. energy: -0.801 local terms energy: -298.572585 where: bonds (distance) C4'-P energy: -54.012 bonds (distance) P-C4' energy: -52.473 flat angles C4'-P-C4' energy: -65.688 flat angles P-C4'-P energy: -43.480 tors. eta vs tors. theta energy: -82.920 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -1030.507809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.507809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.707809 (E_RNA) where: Base-Base interactions energy: -626.189 where: short stacking energy: -260.833 Base-Backbone interact. energy: 0.037 local terms energy: -267.555583 where: bonds (distance) C4'-P energy: -49.743 bonds (distance) P-C4' energy: -53.629 flat angles C4'-P-C4' energy: -55.194 flat angles P-C4'-P energy: -37.392 tors. eta vs tors. theta energy: -71.597 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -1047.410345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.410345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.210345 (E_RNA) where: Base-Base interactions energy: -639.983 where: short stacking energy: -259.066 Base-Backbone interact. energy: 0.570 local terms energy: -274.797083 where: bonds (distance) C4'-P energy: -48.282 bonds (distance) P-C4' energy: -48.661 flat angles C4'-P-C4' energy: -53.058 flat angles P-C4'-P energy: -48.143 tors. eta vs tors. theta energy: -76.653 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -976.292036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.292036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.292036 (E_RNA) where: Base-Base interactions energy: -572.142 where: short stacking energy: -263.743 Base-Backbone interact. energy: -0.713 local terms energy: -268.437112 where: bonds (distance) C4'-P energy: -57.872 bonds (distance) P-C4' energy: -38.210 flat angles C4'-P-C4' energy: -61.092 flat angles P-C4'-P energy: -33.634 tors. eta vs tors. theta energy: -77.629 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -999.518181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.518181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.718181 (E_RNA) where: Base-Base interactions energy: -600.348 where: short stacking energy: -249.183 Base-Backbone interact. energy: -0.093 local terms energy: -262.277219 where: bonds (distance) C4'-P energy: -55.393 bonds (distance) P-C4' energy: -41.869 flat angles C4'-P-C4' energy: -57.269 flat angles P-C4'-P energy: -35.144 tors. eta vs tors. theta energy: -72.602 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -871.157128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.157128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.157128 (E_RNA) where: Base-Base interactions energy: -492.661 where: short stacking energy: -211.779 Base-Backbone interact. energy: -1.318 local terms energy: -242.178142 where: bonds (distance) C4'-P energy: -49.096 bonds (distance) P-C4' energy: -37.088 flat angles C4'-P-C4' energy: -51.796 flat angles P-C4'-P energy: -38.910 tors. eta vs tors. theta energy: -65.288 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -849.622796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.622796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.622796 (E_RNA) where: Base-Base interactions energy: -486.133 where: short stacking energy: -210.156 Base-Backbone interact. energy: 2.786 local terms energy: -231.275222 where: bonds (distance) C4'-P energy: -35.442 bonds (distance) P-C4' energy: -49.436 flat angles C4'-P-C4' energy: -53.295 flat angles P-C4'-P energy: -37.587 tors. eta vs tors. theta energy: -55.515 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -866.305974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.305974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.305974 (E_RNA) where: Base-Base interactions energy: -511.591 where: short stacking energy: -209.846 Base-Backbone interact. energy: 0.289 local terms energy: -220.004314 where: bonds (distance) C4'-P energy: -43.766 bonds (distance) P-C4' energy: -45.329 flat angles C4'-P-C4' energy: -52.508 flat angles P-C4'-P energy: -28.977 tors. eta vs tors. theta energy: -49.424 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -723.537315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.537315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.137315 (E_RNA) where: Base-Base interactions energy: -398.571 where: short stacking energy: -173.665 Base-Backbone interact. energy: -0.344 local terms energy: -202.223003 where: bonds (distance) C4'-P energy: -44.493 bonds (distance) P-C4' energy: -46.427 flat angles C4'-P-C4' energy: -42.593 flat angles P-C4'-P energy: -29.419 tors. eta vs tors. theta energy: -39.290 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: 10, replica: 2 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -727.323063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.323063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.123063 (E_RNA) where: Base-Base interactions energy: -411.151 where: short stacking energy: -161.053 Base-Backbone interact. energy: 1.369 local terms energy: -184.341048 where: bonds (distance) C4'-P energy: -40.839 bonds (distance) P-C4' energy: -45.512 flat angles C4'-P-C4' energy: -38.849 flat angles P-C4'-P energy: -26.311 tors. eta vs tors. theta energy: -32.829 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -1068.406111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.406111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.406111 (E_RNA) where: Base-Base interactions energy: -668.688 where: short stacking energy: -260.647 Base-Backbone interact. energy: -0.730 local terms energy: -263.987510 where: bonds (distance) C4'-P energy: -54.444 bonds (distance) P-C4' energy: -46.217 flat angles C4'-P-C4' energy: -52.307 flat angles P-C4'-P energy: -42.230 tors. eta vs tors. theta energy: -68.791 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -1060.889320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.889320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.889320 (E_RNA) where: Base-Base interactions energy: -639.031 where: short stacking energy: -278.503 Base-Backbone interact. energy: -0.305 local terms energy: -286.553093 where: bonds (distance) C4'-P energy: -47.261 bonds (distance) P-C4' energy: -55.213 flat angles C4'-P-C4' energy: -60.225 flat angles P-C4'-P energy: -42.875 tors. eta vs tors. theta energy: -80.978 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -1044.632029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.632029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.632029 (E_RNA) where: Base-Base interactions energy: -654.275 where: short stacking energy: -267.353 Base-Backbone interact. energy: -0.543 local terms energy: -254.813473 where: bonds (distance) C4'-P energy: -35.913 bonds (distance) P-C4' energy: -48.552 flat angles C4'-P-C4' energy: -53.634 flat angles P-C4'-P energy: -41.642 tors. eta vs tors. theta energy: -75.072 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -994.501356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.501356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.701356 (E_RNA) where: Base-Base interactions energy: -581.419 where: short stacking energy: -253.047 Base-Backbone interact. energy: -0.132 local terms energy: -276.150754 where: bonds (distance) C4'-P energy: -54.883 bonds (distance) P-C4' energy: -52.244 flat angles C4'-P-C4' energy: -60.196 flat angles P-C4'-P energy: -35.488 tors. eta vs tors. theta energy: -73.340 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -993.951202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.951202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.151202 (E_RNA) where: Base-Base interactions energy: -616.227 where: short stacking energy: -252.391 Base-Backbone interact. energy: -0.649 local terms energy: -240.275286 where: bonds (distance) C4'-P energy: -44.825 bonds (distance) P-C4' energy: -33.036 flat angles C4'-P-C4' energy: -53.190 flat angles P-C4'-P energy: -37.610 tors. eta vs tors. theta energy: -71.615 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -851.715439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.715439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.715439 (E_RNA) where: Base-Base interactions energy: -497.750 where: short stacking energy: -214.890 Base-Backbone interact. energy: -0.177 local terms energy: -218.788470 where: bonds (distance) C4'-P energy: -40.796 bonds (distance) P-C4' energy: -45.765 flat angles C4'-P-C4' energy: -56.478 flat angles P-C4'-P energy: -25.001 tors. eta vs tors. theta energy: -50.749 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -847.946446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.946446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.946446 (E_RNA) where: Base-Base interactions energy: -491.027 where: short stacking energy: -211.701 Base-Backbone interact. energy: -1.570 local terms energy: -220.349254 where: bonds (distance) C4'-P energy: -36.942 bonds (distance) P-C4' energy: -54.541 flat angles C4'-P-C4' energy: -50.646 flat angles P-C4'-P energy: -22.252 tors. eta vs tors. theta energy: -55.968 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -829.291482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.291482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.291482 (E_RNA) where: Base-Base interactions energy: -479.875 where: short stacking energy: -208.896 Base-Backbone interact. energy: -1.584 local terms energy: -212.832366 where: bonds (distance) C4'-P energy: -36.267 bonds (distance) P-C4' energy: -41.189 flat angles C4'-P-C4' energy: -40.896 flat angles P-C4'-P energy: -39.683 tors. eta vs tors. theta energy: -54.796 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -748.543635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.543635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.743635 (E_RNA) where: Base-Base interactions energy: -412.130 where: short stacking energy: -162.950 Base-Backbone interact. energy: -0.678 local terms energy: -198.935636 where: bonds (distance) C4'-P energy: -32.142 bonds (distance) P-C4' energy: -50.080 flat angles C4'-P-C4' energy: -46.475 flat angles P-C4'-P energy: -35.745 tors. eta vs tors. theta energy: -34.493 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -670.066567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.066567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.866567 (E_RNA) where: Base-Base interactions energy: -377.933 where: short stacking energy: -174.304 Base-Backbone interact. energy: -0.372 local terms energy: -185.561954 where: bonds (distance) C4'-P energy: -30.483 bonds (distance) P-C4' energy: -39.627 flat angles C4'-P-C4' energy: -49.998 flat angles P-C4'-P energy: -25.810 tors. eta vs tors. theta energy: -39.643 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: 8 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -1063.095334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.095334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.295334 (E_RNA) where: Base-Base interactions energy: -643.833 where: short stacking energy: -266.453 Base-Backbone interact. energy: -1.751 local terms energy: -280.711749 where: bonds (distance) C4'-P energy: -61.732 bonds (distance) P-C4' energy: -56.395 flat angles C4'-P-C4' energy: -51.527 flat angles P-C4'-P energy: -38.793 tors. eta vs tors. theta energy: -72.264 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -1065.497886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.497886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.697886 (E_RNA) where: Base-Base interactions energy: -638.802 where: short stacking energy: -273.514 Base-Backbone interact. energy: -0.222 local terms energy: -289.673850 where: bonds (distance) C4'-P energy: -47.331 bonds (distance) P-C4' energy: -58.333 flat angles C4'-P-C4' energy: -57.782 flat angles P-C4'-P energy: -46.061 tors. eta vs tors. theta energy: -80.166 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -1033.833894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.833894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.833894 (E_RNA) where: Base-Base interactions energy: -643.005 where: short stacking energy: -263.287 Base-Backbone interact. energy: 0.281 local terms energy: -256.110089 where: bonds (distance) C4'-P energy: -45.911 bonds (distance) P-C4' energy: -49.436 flat angles C4'-P-C4' energy: -54.879 flat angles P-C4'-P energy: -38.884 tors. eta vs tors. theta energy: -67.000 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -976.393444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.393444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.593444 (E_RNA) where: Base-Base interactions energy: -579.825 where: short stacking energy: -258.174 Base-Backbone interact. energy: -1.015 local terms energy: -258.753053 where: bonds (distance) C4'-P energy: -49.959 bonds (distance) P-C4' energy: -44.372 flat angles C4'-P-C4' energy: -51.962 flat angles P-C4'-P energy: -36.925 tors. eta vs tors. theta energy: -75.536 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -989.669475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.669475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.669475 (E_RNA) where: Base-Base interactions energy: -595.811 where: short stacking energy: -245.347 Base-Backbone interact. energy: -1.037 local terms energy: -257.821665 where: bonds (distance) C4'-P energy: -50.276 bonds (distance) P-C4' energy: -53.780 flat angles C4'-P-C4' energy: -45.860 flat angles P-C4'-P energy: -35.320 tors. eta vs tors. theta energy: -72.585 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -865.586867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.586867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.586867 (E_RNA) where: Base-Base interactions energy: -508.100 where: short stacking energy: -225.664 Base-Backbone interact. energy: -0.272 local terms energy: -222.215263 where: bonds (distance) C4'-P energy: -43.754 bonds (distance) P-C4' energy: -34.949 flat angles C4'-P-C4' energy: -44.278 flat angles P-C4'-P energy: -35.887 tors. eta vs tors. theta energy: -63.348 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -847.814206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.814206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.014206 (E_RNA) where: Base-Base interactions energy: -474.964 where: short stacking energy: -193.058 Base-Backbone interact. energy: -0.170 local terms energy: -235.879612 where: bonds (distance) C4'-P energy: -43.273 bonds (distance) P-C4' energy: -53.012 flat angles C4'-P-C4' energy: -47.898 flat angles P-C4'-P energy: -33.147 tors. eta vs tors. theta energy: -58.549 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -857.138016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.138016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.538016 (E_RNA) where: Base-Base interactions energy: -492.107 where: short stacking energy: -208.468 Base-Backbone interact. energy: -0.259 local terms energy: -235.171405 where: bonds (distance) C4'-P energy: -45.371 bonds (distance) P-C4' energy: -44.889 flat angles C4'-P-C4' energy: -48.875 flat angles P-C4'-P energy: -32.451 tors. eta vs tors. theta energy: -63.586 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -776.096065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.096065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.896065 (E_RNA) where: Base-Base interactions energy: -428.254 where: short stacking energy: -181.756 Base-Backbone interact. energy: -1.037 local terms energy: -213.604191 where: bonds (distance) C4'-P energy: -47.325 bonds (distance) P-C4' energy: -46.449 flat angles C4'-P-C4' energy: -44.035 flat angles P-C4'-P energy: -27.311 tors. eta vs tors. theta energy: -48.484 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -665.896938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.896938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.496938 (E_RNA) where: Base-Base interactions energy: -358.654 where: short stacking energy: -141.307 Base-Backbone interact. energy: -0.918 local terms energy: -183.925038 where: bonds (distance) C4'-P energy: -43.175 bonds (distance) P-C4' energy: -38.564 flat angles C4'-P-C4' energy: -38.359 flat angles P-C4'-P energy: -29.575 tors. eta vs tors. theta energy: -34.252 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: 1, replica: 9 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -1098.035039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.035039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.835039 (E_RNA) where: Base-Base interactions energy: -671.154 where: short stacking energy: -287.376 Base-Backbone interact. energy: -0.771 local terms energy: -292.910019 where: bonds (distance) C4'-P energy: -51.610 bonds (distance) P-C4' energy: -52.673 flat angles C4'-P-C4' energy: -60.692 flat angles P-C4'-P energy: -46.193 tors. eta vs tors. theta energy: -81.742 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -1038.190848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.190848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.790848 (E_RNA) where: Base-Base interactions energy: -632.232 where: short stacking energy: -268.810 Base-Backbone interact. energy: -1.978 local terms energy: -272.580257 where: bonds (distance) C4'-P energy: -47.955 bonds (distance) P-C4' energy: -51.928 flat angles C4'-P-C4' energy: -60.216 flat angles P-C4'-P energy: -39.849 tors. eta vs tors. theta energy: -72.631 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -1059.780714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.780714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.980714 (E_RNA) where: Base-Base interactions energy: -666.284 where: short stacking energy: -278.783 Base-Backbone interact. energy: 0.227 local terms energy: -256.923882 where: bonds (distance) C4'-P energy: -45.748 bonds (distance) P-C4' energy: -43.686 flat angles C4'-P-C4' energy: -54.342 flat angles P-C4'-P energy: -41.311 tors. eta vs tors. theta energy: -71.837 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -982.534778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.534778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.334778 (E_RNA) where: Base-Base interactions energy: -577.320 where: short stacking energy: -254.916 Base-Backbone interact. energy: 0.833 local terms energy: -272.847524 where: bonds (distance) C4'-P energy: -49.248 bonds (distance) P-C4' energy: -51.901 flat angles C4'-P-C4' energy: -64.013 flat angles P-C4'-P energy: -38.922 tors. eta vs tors. theta energy: -68.763 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -970.559006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.559006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.759006 (E_RNA) where: Base-Base interactions energy: -598.175 where: short stacking energy: -238.835 Base-Backbone interact. energy: -0.844 local terms energy: -234.739432 where: bonds (distance) C4'-P energy: -42.551 bonds (distance) P-C4' energy: -50.452 flat angles C4'-P-C4' energy: -46.940 flat angles P-C4'-P energy: -32.520 tors. eta vs tors. theta energy: -62.276 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -872.121311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.121311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.921311 (E_RNA) where: Base-Base interactions energy: -504.372 where: short stacking energy: -217.199 Base-Backbone interact. energy: 0.250 local terms energy: -243.799159 where: bonds (distance) C4'-P energy: -45.964 bonds (distance) P-C4' energy: -54.164 flat angles C4'-P-C4' energy: -44.250 flat angles P-C4'-P energy: -37.336 tors. eta vs tors. theta energy: -62.085 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -865.845493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.845493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.045493 (E_RNA) where: Base-Base interactions energy: -493.234 where: short stacking energy: -219.835 Base-Backbone interact. energy: -2.767 local terms energy: -233.044444 where: bonds (distance) C4'-P energy: -33.386 bonds (distance) P-C4' energy: -45.932 flat angles C4'-P-C4' energy: -53.510 flat angles P-C4'-P energy: -39.788 tors. eta vs tors. theta energy: -60.429 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -864.847988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.847988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.047988 (E_RNA) where: Base-Base interactions energy: -479.858 where: short stacking energy: -208.456 Base-Backbone interact. energy: -1.565 local terms energy: -246.625390 where: bonds (distance) C4'-P energy: -51.827 bonds (distance) P-C4' energy: -49.100 flat angles C4'-P-C4' energy: -45.102 flat angles P-C4'-P energy: -33.360 tors. eta vs tors. theta energy: -67.236 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -784.916121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.916121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.916121 (E_RNA) where: Base-Base interactions energy: -432.484 where: short stacking energy: -193.138 Base-Backbone interact. energy: -0.034 local terms energy: -217.398120 where: bonds (distance) C4'-P energy: -35.227 bonds (distance) P-C4' energy: -42.208 flat angles C4'-P-C4' energy: -52.152 flat angles P-C4'-P energy: -35.649 tors. eta vs tors. theta energy: -52.162 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -676.086909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.086909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.686909 (E_RNA) where: Base-Base interactions energy: -347.082 where: short stacking energy: -146.395 Base-Backbone interact. energy: -0.897 local terms energy: -196.707647 where: bonds (distance) C4'-P energy: -50.673 bonds (distance) P-C4' energy: -43.744 flat angles C4'-P-C4' energy: -44.778 flat angles P-C4'-P energy: -31.680 tors. eta vs tors. theta energy: -25.833 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -1089.962604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.962604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.962604 (E_RNA) where: Base-Base interactions energy: -665.362 where: short stacking energy: -287.150 Base-Backbone interact. energy: -0.639 local terms energy: -288.961629 where: bonds (distance) C4'-P energy: -42.355 bonds (distance) P-C4' energy: -53.579 flat angles C4'-P-C4' energy: -59.029 flat angles P-C4'-P energy: -43.020 tors. eta vs tors. theta energy: -90.978 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -1069.995092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.995092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.995092 (E_RNA) where: Base-Base interactions energy: -671.895 where: short stacking energy: -274.269 Base-Backbone interact. energy: 1.015 local terms energy: -264.115338 where: bonds (distance) C4'-P energy: -48.298 bonds (distance) P-C4' energy: -51.460 flat angles C4'-P-C4' energy: -55.146 flat angles P-C4'-P energy: -39.556 tors. eta vs tors. theta energy: -69.656 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -1051.607865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.607865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.607865 (E_RNA) where: Base-Base interactions energy: -649.922 where: short stacking energy: -272.699 Base-Backbone interact. energy: -0.401 local terms energy: -266.284565 where: bonds (distance) C4'-P energy: -46.064 bonds (distance) P-C4' energy: -48.990 flat angles C4'-P-C4' energy: -55.437 flat angles P-C4'-P energy: -43.647 tors. eta vs tors. theta energy: -72.147 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -973.590299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.590299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.190299 (E_RNA) where: Base-Base interactions energy: -587.250 where: short stacking energy: -240.216 Base-Backbone interact. energy: -0.835 local terms energy: -254.105399 where: bonds (distance) C4'-P energy: -45.611 bonds (distance) P-C4' energy: -46.981 flat angles C4'-P-C4' energy: -56.546 flat angles P-C4'-P energy: -32.693 tors. eta vs tors. theta energy: -72.274 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -950.395467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.395467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.395467 (E_RNA) where: Base-Base interactions energy: -581.287 where: short stacking energy: -219.841 Base-Backbone interact. energy: 0.132 local terms energy: -234.240463 where: bonds (distance) C4'-P energy: -51.102 bonds (distance) P-C4' energy: -46.735 flat angles C4'-P-C4' energy: -49.970 flat angles P-C4'-P energy: -30.783 tors. eta vs tors. theta energy: -55.651 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -870.677856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.677856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.677856 (E_RNA) where: Base-Base interactions energy: -509.415 where: short stacking energy: -219.363 Base-Backbone interact. energy: -0.928 local terms energy: -225.334410 where: bonds (distance) C4'-P energy: -52.979 bonds (distance) P-C4' energy: -44.933 flat angles C4'-P-C4' energy: -43.901 flat angles P-C4'-P energy: -33.209 tors. eta vs tors. theta energy: -50.311 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -832.748985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.748985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.348985 (E_RNA) where: Base-Base interactions energy: -484.951 where: short stacking energy: -198.564 Base-Backbone interact. energy: -0.727 local terms energy: -215.671190 where: bonds (distance) C4'-P energy: -35.607 bonds (distance) P-C4' energy: -33.492 flat angles C4'-P-C4' energy: -51.382 flat angles P-C4'-P energy: -36.911 tors. eta vs tors. theta energy: -58.280 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -850.892436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.892436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.692436 (E_RNA) where: Base-Base interactions energy: -480.116 where: short stacking energy: -205.340 Base-Backbone interact. energy: -0.121 local terms energy: -237.455591 where: bonds (distance) C4'-P energy: -47.539 bonds (distance) P-C4' energy: -43.218 flat angles C4'-P-C4' energy: -49.323 flat angles P-C4'-P energy: -33.513 tors. eta vs tors. theta energy: -63.862 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -786.892840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.892840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.892840 (E_RNA) where: Base-Base interactions energy: -441.629 where: short stacking energy: -189.529 Base-Backbone interact. energy: -0.891 local terms energy: -209.373569 where: bonds (distance) C4'-P energy: -44.987 bonds (distance) P-C4' energy: -55.914 flat angles C4'-P-C4' energy: -45.607 flat angles P-C4'-P energy: -24.177 tors. eta vs tors. theta energy: -38.689 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -708.849472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.849472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.249472 (E_RNA) where: Base-Base interactions energy: -390.771 where: short stacking energy: -164.491 Base-Backbone interact. energy: -0.453 local terms energy: -188.025898 where: bonds (distance) C4'-P energy: -41.368 bonds (distance) P-C4' energy: -46.602 flat angles C4'-P-C4' energy: -38.753 flat angles P-C4'-P energy: -22.539 tors. eta vs tors. theta energy: -38.764 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -1064.671108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.671108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.871108 (E_RNA) where: Base-Base interactions energy: -661.197 where: short stacking energy: -277.812 Base-Backbone interact. energy: -0.740 local terms energy: -265.933905 where: bonds (distance) C4'-P energy: -53.775 bonds (distance) P-C4' energy: -39.711 flat angles C4'-P-C4' energy: -63.044 flat angles P-C4'-P energy: -36.998 tors. eta vs tors. theta energy: -72.406 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -1072.428803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.428803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.228803 (E_RNA) where: Base-Base interactions energy: -643.720 where: short stacking energy: -279.376 Base-Backbone interact. energy: -0.024 local terms energy: -295.484665 where: bonds (distance) C4'-P energy: -46.581 bonds (distance) P-C4' energy: -51.858 flat angles C4'-P-C4' energy: -64.023 flat angles P-C4'-P energy: -49.793 tors. eta vs tors. theta energy: -83.230 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -1029.034719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.034719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.034719 (E_RNA) where: Base-Base interactions energy: -626.463 where: short stacking energy: -262.322 Base-Backbone interact. energy: -0.227 local terms energy: -267.344845 where: bonds (distance) C4'-P energy: -55.875 bonds (distance) P-C4' energy: -43.035 flat angles C4'-P-C4' energy: -58.951 flat angles P-C4'-P energy: -35.749 tors. eta vs tors. theta energy: -73.736 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -983.281768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.281768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.281768 (E_RNA) where: Base-Base interactions energy: -589.537 where: short stacking energy: -243.876 Base-Backbone interact. energy: -0.535 local terms energy: -258.209772 where: bonds (distance) C4'-P energy: -55.094 bonds (distance) P-C4' energy: -42.863 flat angles C4'-P-C4' energy: -57.327 flat angles P-C4'-P energy: -31.526 tors. eta vs tors. theta energy: -71.400 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -990.180225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.180225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.980225 (E_RNA) where: Base-Base interactions energy: -599.595 where: short stacking energy: -257.811 Base-Backbone interact. energy: -0.334 local terms energy: -257.051905 where: bonds (distance) C4'-P energy: -51.163 bonds (distance) P-C4' energy: -47.232 flat angles C4'-P-C4' energy: -49.883 flat angles P-C4'-P energy: -33.468 tors. eta vs tors. theta energy: -75.306 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -885.060216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.060216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.860216 (E_RNA) where: Base-Base interactions energy: -505.861 where: short stacking energy: -222.744 Base-Backbone interact. energy: -0.600 local terms energy: -245.399664 where: bonds (distance) C4'-P energy: -51.043 bonds (distance) P-C4' energy: -42.535 flat angles C4'-P-C4' energy: -52.908 flat angles P-C4'-P energy: -40.366 tors. eta vs tors. theta energy: -58.547 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -865.292045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.292045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.292045 (E_RNA) where: Base-Base interactions energy: -492.310 where: short stacking energy: -219.323 Base-Backbone interact. energy: 1.704 local terms energy: -239.686269 where: bonds (distance) C4'-P energy: -49.214 bonds (distance) P-C4' energy: -49.080 flat angles C4'-P-C4' energy: -51.753 flat angles P-C4'-P energy: -29.165 tors. eta vs tors. theta energy: -60.475 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -802.367658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.367658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.167658 (E_RNA) where: Base-Base interactions energy: -461.453 where: short stacking energy: -197.273 Base-Backbone interact. energy: -1.838 local terms energy: -205.876816 where: bonds (distance) C4'-P energy: -45.964 bonds (distance) P-C4' energy: -33.326 flat angles C4'-P-C4' energy: -42.616 flat angles P-C4'-P energy: -35.902 tors. eta vs tors. theta energy: -48.069 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -741.735953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.735953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.135953 (E_RNA) where: Base-Base interactions energy: -406.333 where: short stacking energy: -163.162 Base-Backbone interact. energy: -1.067 local terms energy: -204.735713 where: bonds (distance) C4'-P energy: -46.348 bonds (distance) P-C4' energy: -47.882 flat angles C4'-P-C4' energy: -45.703 flat angles P-C4'-P energy: -31.993 tors. eta vs tors. theta energy: -32.809 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -703.719393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.719393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.719393 (E_RNA) where: Base-Base interactions energy: -388.732 where: short stacking energy: -175.542 Base-Backbone interact. energy: 0.066 local terms energy: -189.053315 where: bonds (distance) C4'-P energy: -44.815 bonds (distance) P-C4' energy: -38.725 flat angles C4'-P-C4' energy: -47.163 flat angles P-C4'-P energy: -23.508 tors. eta vs tors. theta energy: -34.842 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -1081.034731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.034731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.234731 (E_RNA) where: Base-Base interactions energy: -658.224 where: short stacking energy: -281.225 Base-Backbone interact. energy: 0.217 local terms energy: -286.227479 where: bonds (distance) C4'-P energy: -54.966 bonds (distance) P-C4' energy: -55.032 flat angles C4'-P-C4' energy: -55.012 flat angles P-C4'-P energy: -44.708 tors. eta vs tors. theta energy: -76.510 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -1070.376591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.376591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.376591 (E_RNA) where: Base-Base interactions energy: -640.515 where: short stacking energy: -291.335 Base-Backbone interact. energy: -0.107 local terms energy: -294.754141 where: bonds (distance) C4'-P energy: -54.862 bonds (distance) P-C4' energy: -48.306 flat angles C4'-P-C4' energy: -59.962 flat angles P-C4'-P energy: -47.899 tors. eta vs tors. theta energy: -83.725 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -988.793775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.793775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.993775 (E_RNA) where: Base-Base interactions energy: -593.382 where: short stacking energy: -256.004 Base-Backbone interact. energy: -0.612 local terms energy: -257.999250 where: bonds (distance) C4'-P energy: -40.490 bonds (distance) P-C4' energy: -50.597 flat angles C4'-P-C4' energy: -57.149 flat angles P-C4'-P energy: -35.902 tors. eta vs tors. theta energy: -73.861 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -1011.418842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.418842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.618842 (E_RNA) where: Base-Base interactions energy: -612.167 where: short stacking energy: -251.333 Base-Backbone interact. energy: 0.031 local terms energy: -262.483218 where: bonds (distance) C4'-P energy: -41.567 bonds (distance) P-C4' energy: -54.632 flat angles C4'-P-C4' energy: -58.982 flat angles P-C4'-P energy: -33.942 tors. eta vs tors. theta energy: -73.360 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -1020.973261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.973261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.773261 (E_RNA) where: Base-Base interactions energy: -626.579 where: short stacking energy: -255.389 Base-Backbone interact. energy: -0.238 local terms energy: -260.956013 where: bonds (distance) C4'-P energy: -45.575 bonds (distance) P-C4' energy: -56.531 flat angles C4'-P-C4' energy: -51.870 flat angles P-C4'-P energy: -36.422 tors. eta vs tors. theta energy: -70.558 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -873.505309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.505309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.505309 (E_RNA) where: Base-Base interactions energy: -502.820 where: short stacking energy: -208.339 Base-Backbone interact. energy: -0.355 local terms energy: -235.330431 where: bonds (distance) C4'-P energy: -45.569 bonds (distance) P-C4' energy: -57.605 flat angles C4'-P-C4' energy: -49.550 flat angles P-C4'-P energy: -28.549 tors. eta vs tors. theta energy: -54.057 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -870.536689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.536689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.136689 (E_RNA) where: Base-Base interactions energy: -503.529 where: short stacking energy: -217.922 Base-Backbone interact. energy: -0.348 local terms energy: -235.259931 where: bonds (distance) C4'-P energy: -39.124 bonds (distance) P-C4' energy: -50.739 flat angles C4'-P-C4' energy: -56.610 flat angles P-C4'-P energy: -37.368 tors. eta vs tors. theta energy: -51.418 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -810.334648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.334648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.534648 (E_RNA) where: Base-Base interactions energy: -450.666 where: short stacking energy: -199.758 Base-Backbone interact. energy: 1.131 local terms energy: -223.999571 where: bonds (distance) C4'-P energy: -51.844 bonds (distance) P-C4' energy: -29.962 flat angles C4'-P-C4' energy: -52.022 flat angles P-C4'-P energy: -35.565 tors. eta vs tors. theta energy: -54.607 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -746.303038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.303038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.903038 (E_RNA) where: Base-Base interactions energy: -414.632 where: short stacking energy: -167.982 Base-Backbone interact. energy: -0.081 local terms energy: -200.190617 where: bonds (distance) C4'-P energy: -47.710 bonds (distance) P-C4' energy: -35.912 flat angles C4'-P-C4' energy: -47.089 flat angles P-C4'-P energy: -30.064 tors. eta vs tors. theta energy: -39.415 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -688.866922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.866922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.066922 (E_RNA) where: Base-Base interactions energy: -376.566 where: short stacking energy: -152.066 Base-Backbone interact. energy: -0.943 local terms energy: -183.558181 where: bonds (distance) C4'-P energy: -42.545 bonds (distance) P-C4' energy: -34.087 flat angles C4'-P-C4' energy: -53.646 flat angles P-C4'-P energy: -27.085 tors. eta vs tors. theta energy: -26.196 Dist. restrs. and SS energy: -127.800 (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: 174 Temperature: 0.900000 Total energy: -1087.863252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.863252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.063252 (E_RNA) where: Base-Base interactions energy: -664.446 where: short stacking energy: -273.820 Base-Backbone interact. energy: -0.491 local terms energy: -286.126071 where: bonds (distance) C4'-P energy: -48.702 bonds (distance) P-C4' energy: -60.087 flat angles C4'-P-C4' energy: -57.858 flat angles P-C4'-P energy: -42.004 tors. eta vs tors. theta energy: -77.474 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -1063.868033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.868033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.068033 (E_RNA) where: Base-Base interactions energy: -647.604 where: short stacking energy: -292.457 Base-Backbone interact. energy: -0.902 local terms energy: -278.562060 where: bonds (distance) C4'-P energy: -45.972 bonds (distance) P-C4' energy: -55.442 flat angles C4'-P-C4' energy: -56.300 flat angles P-C4'-P energy: -35.248 tors. eta vs tors. theta energy: -85.600 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -1029.901111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.901111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.701111 (E_RNA) where: Base-Base interactions energy: -616.728 where: short stacking energy: -260.944 Base-Backbone interact. energy: -1.276 local terms energy: -278.697509 where: bonds (distance) C4'-P energy: -49.389 bonds (distance) P-C4' energy: -54.876 flat angles C4'-P-C4' energy: -55.237 flat angles P-C4'-P energy: -46.925 tors. eta vs tors. theta energy: -72.270 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -975.387758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.387758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.387758 (E_RNA) where: Base-Base interactions energy: -592.535 where: short stacking energy: -247.593 Base-Backbone interact. energy: -0.582 local terms energy: -247.271049 where: bonds (distance) C4'-P energy: -48.397 bonds (distance) P-C4' energy: -52.075 flat angles C4'-P-C4' energy: -58.723 flat angles P-C4'-P energy: -28.795 tors. eta vs tors. theta energy: -59.281 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -1016.205277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.205277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.205277 (E_RNA) where: Base-Base interactions energy: -627.730 where: short stacking energy: -253.610 Base-Backbone interact. energy: -0.214 local terms energy: -253.260625 where: bonds (distance) C4'-P energy: -44.660 bonds (distance) P-C4' energy: -46.893 flat angles C4'-P-C4' energy: -55.652 flat angles P-C4'-P energy: -39.619 tors. eta vs tors. theta energy: -66.436 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -911.947009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.947009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.947009 (E_RNA) where: Base-Base interactions energy: -535.084 where: short stacking energy: -232.759 Base-Backbone interact. energy: -1.854 local terms energy: -240.009567 where: bonds (distance) C4'-P energy: -50.028 bonds (distance) P-C4' energy: -44.135 flat angles C4'-P-C4' energy: -53.622 flat angles P-C4'-P energy: -30.252 tors. eta vs tors. theta energy: -61.973 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -879.423327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.423327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.423327 (E_RNA) where: Base-Base interactions energy: -498.118 where: short stacking energy: -232.646 Base-Backbone interact. energy: -0.196 local terms energy: -246.109662 where: bonds (distance) C4'-P energy: -44.050 bonds (distance) P-C4' energy: -50.400 flat angles C4'-P-C4' energy: -55.770 flat angles P-C4'-P energy: -34.736 tors. eta vs tors. theta energy: -61.154 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -801.926843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.926843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.126843 (E_RNA) where: Base-Base interactions energy: -452.364 where: short stacking energy: -181.336 Base-Backbone interact. energy: -0.641 local terms energy: -212.121115 where: bonds (distance) C4'-P energy: -34.354 bonds (distance) P-C4' energy: -45.130 flat angles C4'-P-C4' energy: -49.467 flat angles P-C4'-P energy: -31.035 tors. eta vs tors. theta energy: -52.134 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -753.022887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.022887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.422887 (E_RNA) where: Base-Base interactions energy: -441.315 where: short stacking energy: -176.259 Base-Backbone interact. energy: 3.430 local terms energy: -185.538444 where: bonds (distance) C4'-P energy: -39.863 bonds (distance) P-C4' energy: -41.635 flat angles C4'-P-C4' energy: -40.382 flat angles P-C4'-P energy: -27.551 tors. eta vs tors. theta energy: -36.107 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -685.584187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.584187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.584187 (E_RNA) where: Base-Base interactions energy: -364.853 where: short stacking energy: -139.595 Base-Backbone interact. energy: 0.526 local terms energy: -195.257636 where: bonds (distance) C4'-P energy: -47.894 bonds (distance) P-C4' energy: -47.584 flat angles C4'-P-C4' energy: -47.092 flat angles P-C4'-P energy: -23.316 tors. eta vs tors. theta energy: -29.372 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -1075.767781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.767781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.967781 (E_RNA) where: Base-Base interactions energy: -657.222 where: short stacking energy: -283.705 Base-Backbone interact. energy: 0.093 local terms energy: -281.838316 where: bonds (distance) C4'-P energy: -56.052 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -58.088 flat angles P-C4'-P energy: -41.049 tors. eta vs tors. theta energy: -78.964 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -1068.211660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.211660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.411660 (E_RNA) where: Base-Base interactions energy: -645.002 where: short stacking energy: -271.865 Base-Backbone interact. energy: -0.107 local terms energy: -286.302899 where: bonds (distance) C4'-P energy: -46.218 bonds (distance) P-C4' energy: -54.587 flat angles C4'-P-C4' energy: -63.916 flat angles P-C4'-P energy: -38.449 tors. eta vs tors. theta energy: -83.132 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -1038.477705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.477705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.677705 (E_RNA) where: Base-Base interactions energy: -639.308 where: short stacking energy: -267.953 Base-Backbone interact. energy: -0.164 local terms energy: -262.205738 where: bonds (distance) C4'-P energy: -44.130 bonds (distance) P-C4' energy: -45.202 flat angles C4'-P-C4' energy: -56.275 flat angles P-C4'-P energy: -38.182 tors. eta vs tors. theta energy: -78.416 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -999.313338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.313338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.313338 (E_RNA) where: Base-Base interactions energy: -601.019 where: short stacking energy: -252.537 Base-Backbone interact. energy: -0.592 local terms energy: -262.702029 where: bonds (distance) C4'-P energy: -48.434 bonds (distance) P-C4' energy: -43.630 flat angles C4'-P-C4' energy: -58.601 flat angles P-C4'-P energy: -41.121 tors. eta vs tors. theta energy: -70.916 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -953.206453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.206453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.006453 (E_RNA) where: Base-Base interactions energy: -578.509 where: short stacking energy: -236.838 Base-Backbone interact. energy: -0.389 local terms energy: -241.108127 where: bonds (distance) C4'-P energy: -35.550 bonds (distance) P-C4' energy: -43.960 flat angles C4'-P-C4' energy: -56.155 flat angles P-C4'-P energy: -35.635 tors. eta vs tors. theta energy: -69.807 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -905.861268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.861268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.861268 (E_RNA) where: Base-Base interactions energy: -525.967 where: short stacking energy: -237.145 Base-Backbone interact. energy: 1.179 local terms energy: -246.072604 where: bonds (distance) C4'-P energy: -35.166 bonds (distance) P-C4' energy: -49.156 flat angles C4'-P-C4' energy: -58.278 flat angles P-C4'-P energy: -33.853 tors. eta vs tors. theta energy: -69.620 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -891.489907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.489907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.289907 (E_RNA) where: Base-Base interactions energy: -537.920 where: short stacking energy: -216.616 Base-Backbone interact. energy: 2.655 local terms energy: -223.025341 where: bonds (distance) C4'-P energy: -43.363 bonds (distance) P-C4' energy: -47.564 flat angles C4'-P-C4' energy: -43.517 flat angles P-C4'-P energy: -38.775 tors. eta vs tors. theta energy: -49.806 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -775.123314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.123314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.323314 (E_RNA) where: Base-Base interactions energy: -429.385 where: short stacking energy: -180.488 Base-Backbone interact. energy: -1.246 local terms energy: -207.693226 where: bonds (distance) C4'-P energy: -45.670 bonds (distance) P-C4' energy: -51.835 flat angles C4'-P-C4' energy: -42.085 flat angles P-C4'-P energy: -33.582 tors. eta vs tors. theta energy: -34.523 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -796.769067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.769067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.969067 (E_RNA) where: Base-Base interactions energy: -440.152 where: short stacking energy: -182.971 Base-Backbone interact. energy: 2.020 local terms energy: -221.837180 where: bonds (distance) C4'-P energy: -44.416 bonds (distance) P-C4' energy: -45.762 flat angles C4'-P-C4' energy: -46.553 flat angles P-C4'-P energy: -31.396 tors. eta vs tors. theta energy: -53.710 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -708.819532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.819532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.819532 (E_RNA) where: Base-Base interactions energy: -409.662 where: short stacking energy: -177.952 Base-Backbone interact. energy: -0.327 local terms energy: -181.830427 where: bonds (distance) C4'-P energy: -38.901 bonds (distance) P-C4' energy: -31.114 flat angles C4'-P-C4' energy: -46.264 flat angles P-C4'-P energy: -27.445 tors. eta vs tors. theta energy: -38.106 Dist. restrs. and SS energy: -117.000 (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: 176 Temperature: 0.900000 Total energy: -1091.065254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.065254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.265254 (E_RNA) where: Base-Base interactions energy: -653.111 where: short stacking energy: -279.526 Base-Backbone interact. energy: -0.253 local terms energy: -300.900361 where: bonds (distance) C4'-P energy: -53.935 bonds (distance) P-C4' energy: -45.661 flat angles C4'-P-C4' energy: -65.684 flat angles P-C4'-P energy: -49.130 tors. eta vs tors. theta energy: -86.491 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -1055.207161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.207161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.007161 (E_RNA) where: Base-Base interactions energy: -635.645 where: short stacking energy: -268.340 Base-Backbone interact. energy: -0.494 local terms energy: -285.868566 where: bonds (distance) C4'-P energy: -50.588 bonds (distance) P-C4' energy: -54.399 flat angles C4'-P-C4' energy: -57.853 flat angles P-C4'-P energy: -41.329 tors. eta vs tors. theta energy: -81.699 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -1053.348549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.348549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.548549 (E_RNA) where: Base-Base interactions energy: -636.058 where: short stacking energy: -260.647 Base-Backbone interact. energy: -1.078 local terms energy: -279.413279 where: bonds (distance) C4'-P energy: -43.778 bonds (distance) P-C4' energy: -58.238 flat angles C4'-P-C4' energy: -63.028 flat angles P-C4'-P energy: -40.576 tors. eta vs tors. theta energy: -73.794 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -1015.504031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.504031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.704031 (E_RNA) where: Base-Base interactions energy: -615.651 where: short stacking energy: -252.608 Base-Backbone interact. energy: -0.661 local terms energy: -262.391883 where: bonds (distance) C4'-P energy: -52.496 bonds (distance) P-C4' energy: -48.473 flat angles C4'-P-C4' energy: -54.196 flat angles P-C4'-P energy: -41.046 tors. eta vs tors. theta energy: -66.181 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -948.510371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.510371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.510371 (E_RNA) where: Base-Base interactions energy: -563.674 where: short stacking energy: -249.037 Base-Backbone interact. energy: -1.142 local terms energy: -248.694369 where: bonds (distance) C4'-P energy: -48.639 bonds (distance) P-C4' energy: -45.030 flat angles C4'-P-C4' energy: -51.971 flat angles P-C4'-P energy: -36.342 tors. eta vs tors. theta energy: -66.712 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -917.436351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.436351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.636351 (E_RNA) where: Base-Base interactions energy: -550.579 where: short stacking energy: -218.701 Base-Backbone interact. energy: -0.176 local terms energy: -229.882085 where: bonds (distance) C4'-P energy: -40.131 bonds (distance) P-C4' energy: -46.022 flat angles C4'-P-C4' energy: -49.787 flat angles P-C4'-P energy: -31.755 tors. eta vs tors. theta energy: -62.188 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -884.669076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.669076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.069076 (E_RNA) where: Base-Base interactions energy: -509.224 where: short stacking energy: -215.020 Base-Backbone interact. energy: -1.545 local terms energy: -244.299793 where: bonds (distance) C4'-P energy: -40.611 bonds (distance) P-C4' energy: -51.441 flat angles C4'-P-C4' energy: -53.557 flat angles P-C4'-P energy: -39.763 tors. eta vs tors. theta energy: -58.927 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -764.083560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.083560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.083560 (E_RNA) where: Base-Base interactions energy: -420.606 where: short stacking energy: -177.437 Base-Backbone interact. energy: 1.126 local terms energy: -209.603558 where: bonds (distance) C4'-P energy: -46.770 bonds (distance) P-C4' energy: -36.265 flat angles C4'-P-C4' energy: -53.596 flat angles P-C4'-P energy: -36.082 tors. eta vs tors. theta energy: -36.891 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -712.992418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.992418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.792418 (E_RNA) where: Base-Base interactions energy: -403.002 where: short stacking energy: -182.979 Base-Backbone interact. energy: -1.386 local terms energy: -184.405373 where: bonds (distance) C4'-P energy: -44.194 bonds (distance) P-C4' energy: -31.480 flat angles C4'-P-C4' energy: -39.400 flat angles P-C4'-P energy: -32.863 tors. eta vs tors. theta energy: -36.469 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -753.790730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.790730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.790730 (E_RNA) where: Base-Base interactions energy: -436.953 where: short stacking energy: -166.350 Base-Backbone interact. energy: 2.025 local terms energy: -183.863137 where: bonds (distance) C4'-P energy: -40.320 bonds (distance) P-C4' energy: -33.829 flat angles C4'-P-C4' energy: -47.503 flat angles P-C4'-P energy: -27.746 tors. eta vs tors. theta energy: -34.465 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -1074.466687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.466687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.466687 (E_RNA) where: Base-Base interactions energy: -649.361 where: short stacking energy: -276.167 Base-Backbone interact. energy: 0.406 local terms energy: -290.511844 where: bonds (distance) C4'-P energy: -54.832 bonds (distance) P-C4' energy: -54.581 flat angles C4'-P-C4' energy: -61.912 flat angles P-C4'-P energy: -39.004 tors. eta vs tors. theta energy: -80.183 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -1080.109843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.109843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.309843 (E_RNA) where: Base-Base interactions energy: -667.005 where: short stacking energy: -293.628 Base-Backbone interact. energy: 0.627 local terms energy: -276.931403 where: bonds (distance) C4'-P energy: -50.361 bonds (distance) P-C4' energy: -51.482 flat angles C4'-P-C4' energy: -53.010 flat angles P-C4'-P energy: -45.157 tors. eta vs tors. theta energy: -76.921 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -1050.458101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.458101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.658101 (E_RNA) where: Base-Base interactions energy: -653.453 where: short stacking energy: -268.190 Base-Backbone interact. energy: 0.114 local terms energy: -260.318132 where: bonds (distance) C4'-P energy: -46.265 bonds (distance) P-C4' energy: -50.382 flat angles C4'-P-C4' energy: -57.595 flat angles P-C4'-P energy: -36.086 tors. eta vs tors. theta energy: -69.990 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -1024.697356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.697356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.497356 (E_RNA) where: Base-Base interactions energy: -627.844 where: short stacking energy: -257.663 Base-Backbone interact. energy: -0.712 local terms energy: -262.941426 where: bonds (distance) C4'-P energy: -48.425 bonds (distance) P-C4' energy: -50.908 flat angles C4'-P-C4' energy: -55.547 flat angles P-C4'-P energy: -36.507 tors. eta vs tors. theta energy: -71.555 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -946.537833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.537833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.537833 (E_RNA) where: Base-Base interactions energy: -571.274 where: short stacking energy: -242.242 Base-Backbone interact. energy: 2.972 local terms energy: -243.235652 where: bonds (distance) C4'-P energy: -40.268 bonds (distance) P-C4' energy: -44.018 flat angles C4'-P-C4' energy: -61.127 flat angles P-C4'-P energy: -34.772 tors. eta vs tors. theta energy: -63.051 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -942.809696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.809696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.609696 (E_RNA) where: Base-Base interactions energy: -551.630 where: short stacking energy: -245.858 Base-Backbone interact. energy: -1.349 local terms energy: -256.629893 where: bonds (distance) C4'-P energy: -51.867 bonds (distance) P-C4' energy: -51.701 flat angles C4'-P-C4' energy: -49.879 flat angles P-C4'-P energy: -29.740 tors. eta vs tors. theta energy: -73.443 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -929.983749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.983749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.583749 (E_RNA) where: Base-Base interactions energy: -548.790 where: short stacking energy: -236.093 Base-Backbone interact. energy: -1.079 local terms energy: -248.714679 where: bonds (distance) C4'-P energy: -49.627 bonds (distance) P-C4' energy: -53.792 flat angles C4'-P-C4' energy: -52.149 flat angles P-C4'-P energy: -30.138 tors. eta vs tors. theta energy: -63.010 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -715.839883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.839883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.839883 (E_RNA) where: Base-Base interactions energy: -392.851 where: short stacking energy: -180.208 Base-Backbone interact. energy: -1.257 local terms energy: -195.731712 where: bonds (distance) C4'-P energy: -47.776 bonds (distance) P-C4' energy: -36.114 flat angles C4'-P-C4' energy: -38.160 flat angles P-C4'-P energy: -33.818 tors. eta vs tors. theta energy: -39.864 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -731.542701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.542701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.542701 (E_RNA) where: Base-Base interactions energy: -418.199 where: short stacking energy: -165.926 Base-Backbone interact. energy: 0.875 local terms energy: -179.219396 where: bonds (distance) C4'-P energy: -34.661 bonds (distance) P-C4' energy: -52.209 flat angles C4'-P-C4' energy: -31.843 flat angles P-C4'-P energy: -28.928 tors. eta vs tors. theta energy: -31.578 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -779.474776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.474776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.674776 (E_RNA) where: Base-Base interactions energy: -443.154 where: short stacking energy: -190.021 Base-Backbone interact. energy: 0.393 local terms energy: -199.914235 where: bonds (distance) C4'-P energy: -33.038 bonds (distance) P-C4' energy: -37.888 flat angles C4'-P-C4' energy: -43.776 flat angles P-C4'-P energy: -25.768 tors. eta vs tors. theta energy: -59.444 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -1078.251903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.251903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.451903 (E_RNA) where: Base-Base interactions energy: -650.826 where: short stacking energy: -283.258 Base-Backbone interact. energy: 0.282 local terms energy: -290.908111 where: bonds (distance) C4'-P energy: -49.668 bonds (distance) P-C4' energy: -53.348 flat angles C4'-P-C4' energy: -57.222 flat angles P-C4'-P energy: -49.870 tors. eta vs tors. theta energy: -80.800 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -1081.911021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.911021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.711021 (E_RNA) where: Base-Base interactions energy: -661.911 where: short stacking energy: -287.319 Base-Backbone interact. energy: -0.514 local terms energy: -286.285564 where: bonds (distance) C4'-P energy: -53.341 bonds (distance) P-C4' energy: -54.568 flat angles C4'-P-C4' energy: -50.789 flat angles P-C4'-P energy: -41.670 tors. eta vs tors. theta energy: -85.919 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -1026.172424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.172424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.972424 (E_RNA) where: Base-Base interactions energy: -612.632 where: short stacking energy: -254.700 Base-Backbone interact. energy: -0.065 local terms energy: -280.276043 where: bonds (distance) C4'-P energy: -49.684 bonds (distance) P-C4' energy: -54.558 flat angles C4'-P-C4' energy: -60.589 flat angles P-C4'-P energy: -40.534 tors. eta vs tors. theta energy: -74.910 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -1030.450739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.450739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.450739 (E_RNA) where: Base-Base interactions energy: -629.771 where: short stacking energy: -272.020 Base-Backbone interact. energy: -0.147 local terms energy: -265.532261 where: bonds (distance) C4'-P energy: -52.183 bonds (distance) P-C4' energy: -46.806 flat angles C4'-P-C4' energy: -52.818 flat angles P-C4'-P energy: -38.550 tors. eta vs tors. theta energy: -75.174 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -955.700546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.700546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.900546 (E_RNA) where: Base-Base interactions energy: -559.105 where: short stacking energy: -225.706 Base-Backbone interact. energy: -1.736 local terms energy: -258.059137 where: bonds (distance) C4'-P energy: -43.447 bonds (distance) P-C4' energy: -57.146 flat angles C4'-P-C4' energy: -47.506 flat angles P-C4'-P energy: -44.467 tors. eta vs tors. theta energy: -65.493 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -935.635315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.635315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.635315 (E_RNA) where: Base-Base interactions energy: -550.539 where: short stacking energy: -232.310 Base-Backbone interact. energy: -1.258 local terms energy: -248.838471 where: bonds (distance) C4'-P energy: -49.425 bonds (distance) P-C4' energy: -53.871 flat angles C4'-P-C4' energy: -46.839 flat angles P-C4'-P energy: -27.181 tors. eta vs tors. theta energy: -71.522 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -893.649632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.649632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.849632 (E_RNA) where: Base-Base interactions energy: -522.001 where: short stacking energy: -212.669 Base-Backbone interact. energy: -0.600 local terms energy: -234.247992 where: bonds (distance) C4'-P energy: -39.931 bonds (distance) P-C4' energy: -36.941 flat angles C4'-P-C4' energy: -55.937 flat angles P-C4'-P energy: -37.780 tors. eta vs tors. theta energy: -63.659 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -733.326650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.326650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.526650 (E_RNA) where: Base-Base interactions energy: -385.584 where: short stacking energy: -159.901 Base-Backbone interact. energy: -0.431 local terms energy: -219.511324 where: bonds (distance) C4'-P energy: -49.235 bonds (distance) P-C4' energy: -43.367 flat angles C4'-P-C4' energy: -50.118 flat angles P-C4'-P energy: -40.553 tors. eta vs tors. theta energy: -36.238 Dist. restrs. and SS energy: -127.800 (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: 178 Temperature: 1.300000 Total energy: -799.142388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.142388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.942388 (E_RNA) where: Base-Base interactions energy: -447.697 where: short stacking energy: -205.638 Base-Backbone interact. energy: 0.117 local terms energy: -218.361515 where: bonds (distance) C4'-P energy: -39.036 bonds (distance) P-C4' energy: -54.042 flat angles C4'-P-C4' energy: -47.344 flat angles P-C4'-P energy: -23.856 tors. eta vs tors. theta energy: -54.084 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -733.515101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.515101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.115101 (E_RNA) where: Base-Base interactions energy: -428.042 where: short stacking energy: -176.929 Base-Backbone interact. energy: -0.030 local terms energy: -174.043078 where: bonds (distance) C4'-P energy: -33.820 bonds (distance) P-C4' energy: -38.382 flat angles C4'-P-C4' energy: -42.926 flat angles P-C4'-P energy: -21.571 tors. eta vs tors. theta energy: -37.343 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -1094.193791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.193791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.393791 (E_RNA) where: Base-Base interactions energy: -659.538 where: short stacking energy: -282.964 Base-Backbone interact. energy: -0.854 local terms energy: -297.001090 where: bonds (distance) C4'-P energy: -55.012 bonds (distance) P-C4' energy: -55.492 flat angles C4'-P-C4' energy: -61.345 flat angles P-C4'-P energy: -41.848 tors. eta vs tors. theta energy: -83.305 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -1089.701869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.701869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.701869 (E_RNA) where: Base-Base interactions energy: -667.714 where: short stacking energy: -289.764 Base-Backbone interact. energy: 1.265 local terms energy: -288.253171 where: bonds (distance) C4'-P energy: -50.874 bonds (distance) P-C4' energy: -43.416 flat angles C4'-P-C4' energy: -59.776 flat angles P-C4'-P energy: -41.736 tors. eta vs tors. theta energy: -92.451 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -1017.674356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.674356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.874356 (E_RNA) where: Base-Base interactions energy: -606.040 where: short stacking energy: -261.724 Base-Backbone interact. energy: -0.333 local terms energy: -274.502047 where: bonds (distance) C4'-P energy: -49.124 bonds (distance) P-C4' energy: -52.070 flat angles C4'-P-C4' energy: -53.825 flat angles P-C4'-P energy: -47.209 tors. eta vs tors. theta energy: -72.274 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -1029.031952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.031952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.031952 (E_RNA) where: Base-Base interactions energy: -628.214 where: short stacking energy: -244.159 Base-Backbone interact. energy: -0.341 local terms energy: -265.476335 where: bonds (distance) C4'-P energy: -47.181 bonds (distance) P-C4' energy: -49.581 flat angles C4'-P-C4' energy: -54.783 flat angles P-C4'-P energy: -42.235 tors. eta vs tors. theta energy: -71.696 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -957.692595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.692595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.692595 (E_RNA) where: Base-Base interactions energy: -569.208 where: short stacking energy: -242.749 Base-Backbone interact. energy: -1.505 local terms energy: -251.980337 where: bonds (distance) C4'-P energy: -46.690 bonds (distance) P-C4' energy: -48.513 flat angles C4'-P-C4' energy: -53.171 flat angles P-C4'-P energy: -41.230 tors. eta vs tors. theta energy: -62.377 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -914.339910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.339910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.139910 (E_RNA) where: Base-Base interactions energy: -543.648 where: short stacking energy: -228.381 Base-Backbone interact. energy: -0.658 local terms energy: -236.833840 where: bonds (distance) C4'-P energy: -41.726 bonds (distance) P-C4' energy: -53.676 flat angles C4'-P-C4' energy: -56.450 flat angles P-C4'-P energy: -21.337 tors. eta vs tors. theta energy: -63.645 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -903.729948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.729948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.929948 (E_RNA) where: Base-Base interactions energy: -540.752 where: short stacking energy: -222.156 Base-Backbone interact. energy: -0.592 local terms energy: -225.586230 where: bonds (distance) C4'-P energy: -42.270 bonds (distance) P-C4' energy: -45.678 flat angles C4'-P-C4' energy: -44.327 flat angles P-C4'-P energy: -30.577 tors. eta vs tors. theta energy: -62.735 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -779.765258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.765258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.765258 (E_RNA) where: Base-Base interactions energy: -443.678 where: short stacking energy: -179.044 Base-Backbone interact. energy: 3.197 local terms energy: -204.284421 where: bonds (distance) C4'-P energy: -32.859 bonds (distance) P-C4' energy: -45.041 flat angles C4'-P-C4' energy: -50.826 flat angles P-C4'-P energy: -34.643 tors. eta vs tors. theta energy: -40.915 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -715.319110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.319110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.119110 (E_RNA) where: Base-Base interactions energy: -395.529 where: short stacking energy: -167.489 Base-Backbone interact. energy: 0.060 local terms energy: -186.650016 where: bonds (distance) C4'-P energy: -39.132 bonds (distance) P-C4' energy: -32.706 flat angles C4'-P-C4' energy: -44.538 flat angles P-C4'-P energy: -30.310 tors. eta vs tors. theta energy: -39.964 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -711.697947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.697947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.497947 (E_RNA) where: Base-Base interactions energy: -385.497 where: short stacking energy: -149.394 Base-Backbone interact. energy: -0.605 local terms energy: -192.395458 where: bonds (distance) C4'-P energy: -40.774 bonds (distance) P-C4' energy: -48.695 flat angles C4'-P-C4' energy: -41.881 flat angles P-C4'-P energy: -29.416 tors. eta vs tors. theta energy: -31.630 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -1095.757034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.757034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.757034 (E_RNA) where: Base-Base interactions energy: -661.098 where: short stacking energy: -296.148 Base-Backbone interact. energy: 1.596 local terms energy: -301.255287 where: bonds (distance) C4'-P energy: -51.815 bonds (distance) P-C4' energy: -50.895 flat angles C4'-P-C4' energy: -63.840 flat angles P-C4'-P energy: -44.534 tors. eta vs tors. theta energy: -90.171 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -1076.295537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.295537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.295537 (E_RNA) where: Base-Base interactions energy: -666.085 where: short stacking energy: -279.893 Base-Backbone interact. energy: -0.460 local terms energy: -274.750020 where: bonds (distance) C4'-P energy: -44.411 bonds (distance) P-C4' energy: -49.958 flat angles C4'-P-C4' energy: -62.702 flat angles P-C4'-P energy: -35.458 tors. eta vs tors. theta energy: -82.221 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -1031.470961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.470961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.470961 (E_RNA) where: Base-Base interactions energy: -626.474 where: short stacking energy: -251.962 Base-Backbone interact. energy: -1.171 local terms energy: -268.825933 where: bonds (distance) C4'-P energy: -49.838 bonds (distance) P-C4' energy: -48.835 flat angles C4'-P-C4' energy: -51.865 flat angles P-C4'-P energy: -47.990 tors. eta vs tors. theta energy: -70.299 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -1018.269212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.269212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.069212 (E_RNA) where: Base-Base interactions energy: -616.789 where: short stacking energy: -257.802 Base-Backbone interact. energy: -0.762 local terms energy: -267.518648 where: bonds (distance) C4'-P energy: -51.876 bonds (distance) P-C4' energy: -46.374 flat angles C4'-P-C4' energy: -56.899 flat angles P-C4'-P energy: -41.048 tors. eta vs tors. theta energy: -71.322 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -952.343360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.343360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.143360 (E_RNA) where: Base-Base interactions energy: -566.260 where: short stacking energy: -240.421 Base-Backbone interact. energy: 2.708 local terms energy: -255.591117 where: bonds (distance) C4'-P energy: -50.445 bonds (distance) P-C4' energy: -50.216 flat angles C4'-P-C4' energy: -48.947 flat angles P-C4'-P energy: -48.021 tors. eta vs tors. theta energy: -57.961 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -934.120455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.120455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.920455 (E_RNA) where: Base-Base interactions energy: -551.706 where: short stacking energy: -254.918 Base-Backbone interact. energy: -1.428 local terms energy: -247.786440 where: bonds (distance) C4'-P energy: -49.724 bonds (distance) P-C4' energy: -47.031 flat angles C4'-P-C4' energy: -52.982 flat angles P-C4'-P energy: -31.534 tors. eta vs tors. theta energy: -66.516 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -924.774475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.774475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.774475 (E_RNA) where: Base-Base interactions energy: -543.749 where: short stacking energy: -235.595 Base-Backbone interact. energy: 0.930 local terms energy: -246.955978 where: bonds (distance) C4'-P energy: -45.874 bonds (distance) P-C4' energy: -48.390 flat angles C4'-P-C4' energy: -52.512 flat angles P-C4'-P energy: -34.180 tors. eta vs tors. theta energy: -65.999 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -800.693495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.693495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.693495 (E_RNA) where: Base-Base interactions energy: -440.553 where: short stacking energy: -190.084 Base-Backbone interact. energy: 1.909 local terms energy: -227.049898 where: bonds (distance) C4'-P energy: -39.846 bonds (distance) P-C4' energy: -43.750 flat angles C4'-P-C4' energy: -56.960 flat angles P-C4'-P energy: -32.685 tors. eta vs tors. theta energy: -53.808 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -713.558098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.558098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.558098 (E_RNA) where: Base-Base interactions energy: -398.520 where: short stacking energy: -164.441 Base-Backbone interact. energy: -0.785 local terms energy: -188.252814 where: bonds (distance) C4'-P energy: -46.926 bonds (distance) P-C4' energy: -41.942 flat angles C4'-P-C4' energy: -45.785 flat angles P-C4'-P energy: -19.905 tors. eta vs tors. theta energy: -33.695 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -725.296936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.296936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.696936 (E_RNA) where: Base-Base interactions energy: -404.581 where: short stacking energy: -160.713 Base-Backbone interact. energy: 0.810 local terms energy: -191.925826 where: bonds (distance) C4'-P energy: -45.417 bonds (distance) P-C4' energy: -42.834 flat angles C4'-P-C4' energy: -51.432 flat angles P-C4'-P energy: -26.988 tors. eta vs tors. theta energy: -25.254 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -1081.329562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.329562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.529562 (E_RNA) where: Base-Base interactions energy: -657.093 where: short stacking energy: -280.156 Base-Backbone interact. energy: -0.611 local terms energy: -286.825546 where: bonds (distance) C4'-P energy: -61.410 bonds (distance) P-C4' energy: -49.176 flat angles C4'-P-C4' energy: -56.572 flat angles P-C4'-P energy: -37.094 tors. eta vs tors. theta energy: -82.574 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -1059.481839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.481839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.681839 (E_RNA) where: Base-Base interactions energy: -653.266 where: short stacking energy: -281.707 Base-Backbone interact. energy: -0.161 local terms energy: -269.254628 where: bonds (distance) C4'-P energy: -46.757 bonds (distance) P-C4' energy: -51.309 flat angles C4'-P-C4' energy: -57.002 flat angles P-C4'-P energy: -42.447 tors. eta vs tors. theta energy: -71.740 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -1057.129721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.129721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.329721 (E_RNA) where: Base-Base interactions energy: -654.545 where: short stacking energy: -265.722 Base-Backbone interact. energy: -1.140 local terms energy: -264.645511 where: bonds (distance) C4'-P energy: -48.735 bonds (distance) P-C4' energy: -43.506 flat angles C4'-P-C4' energy: -54.761 flat angles P-C4'-P energy: -36.629 tors. eta vs tors. theta energy: -81.015 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -1015.933321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.933321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.933321 (E_RNA) where: Base-Base interactions energy: -623.461 where: short stacking energy: -265.333 Base-Backbone interact. energy: -0.937 local terms energy: -256.535160 where: bonds (distance) C4'-P energy: -47.774 bonds (distance) P-C4' energy: -44.113 flat angles C4'-P-C4' energy: -60.794 flat angles P-C4'-P energy: -38.100 tors. eta vs tors. theta energy: -65.753 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -960.056269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.056269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.056269 (E_RNA) where: Base-Base interactions energy: -568.860 where: short stacking energy: -233.763 Base-Backbone interact. energy: -0.451 local terms energy: -255.744499 where: bonds (distance) C4'-P energy: -44.452 bonds (distance) P-C4' energy: -58.910 flat angles C4'-P-C4' energy: -49.449 flat angles P-C4'-P energy: -38.365 tors. eta vs tors. theta energy: -64.569 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -939.214329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.214329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.014329 (E_RNA) where: Base-Base interactions energy: -553.618 where: short stacking energy: -244.552 Base-Backbone interact. energy: -1.283 local terms energy: -251.113417 where: bonds (distance) C4'-P energy: -43.207 bonds (distance) P-C4' energy: -45.623 flat angles C4'-P-C4' energy: -59.106 flat angles P-C4'-P energy: -36.927 tors. eta vs tors. theta energy: -66.250 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -922.368709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.368709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.368709 (E_RNA) where: Base-Base interactions energy: -529.438 where: short stacking energy: -212.979 Base-Backbone interact. energy: -0.390 local terms energy: -257.540625 where: bonds (distance) C4'-P energy: -54.712 bonds (distance) P-C4' energy: -52.865 flat angles C4'-P-C4' energy: -50.145 flat angles P-C4'-P energy: -37.956 tors. eta vs tors. theta energy: -61.862 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -823.474102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.474102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.674102 (E_RNA) where: Base-Base interactions energy: -460.757 where: short stacking energy: -195.457 Base-Backbone interact. energy: -0.580 local terms energy: -225.336742 where: bonds (distance) C4'-P energy: -45.349 bonds (distance) P-C4' energy: -49.016 flat angles C4'-P-C4' energy: -46.947 flat angles P-C4'-P energy: -30.559 tors. eta vs tors. theta energy: -53.466 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -728.910847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.910847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.310847 (E_RNA) where: Base-Base interactions energy: -411.834 where: short stacking energy: -173.166 Base-Backbone interact. energy: -0.433 local terms energy: -187.043106 where: bonds (distance) C4'-P energy: -43.192 bonds (distance) P-C4' energy: -36.806 flat angles C4'-P-C4' energy: -35.060 flat angles P-C4'-P energy: -27.198 tors. eta vs tors. theta energy: -44.787 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -716.455885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.455885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.655885 (E_RNA) where: Base-Base interactions energy: -407.161 where: short stacking energy: -161.997 Base-Backbone interact. energy: -0.218 local terms energy: -181.276533 where: bonds (distance) C4'-P energy: -44.394 bonds (distance) P-C4' energy: -33.375 flat angles C4'-P-C4' energy: -45.743 flat angles P-C4'-P energy: -24.488 tors. eta vs tors. theta energy: -33.277 Dist. restrs. and SS energy: -127.800 (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: 182 Temperature: 0.900000 Total energy: -1076.095905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.095905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.095905 (E_RNA) where: Base-Base interactions energy: -655.320 where: short stacking energy: -285.358 Base-Backbone interact. energy: 0.307 local terms energy: -286.082022 where: bonds (distance) C4'-P energy: -47.070 bonds (distance) P-C4' energy: -48.286 flat angles C4'-P-C4' energy: -61.282 flat angles P-C4'-P energy: -46.013 tors. eta vs tors. theta energy: -83.432 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -1053.135736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.135736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.335736 (E_RNA) where: Base-Base interactions energy: -638.203 where: short stacking energy: -268.069 Base-Backbone interact. energy: -0.113 local terms energy: -278.019984 where: bonds (distance) C4'-P energy: -54.662 bonds (distance) P-C4' energy: -52.858 flat angles C4'-P-C4' energy: -53.767 flat angles P-C4'-P energy: -40.299 tors. eta vs tors. theta energy: -76.435 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -1041.940449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.940449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.740449 (E_RNA) where: Base-Base interactions energy: -649.409 where: short stacking energy: -276.388 Base-Backbone interact. energy: -0.846 local terms energy: -258.485409 where: bonds (distance) C4'-P energy: -53.018 bonds (distance) P-C4' energy: -45.755 flat angles C4'-P-C4' energy: -55.719 flat angles P-C4'-P energy: -28.250 tors. eta vs tors. theta energy: -75.743 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -988.994700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.994700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.994700 (E_RNA) where: Base-Base interactions energy: -601.003 where: short stacking energy: -235.662 Base-Backbone interact. energy: -0.456 local terms energy: -252.535993 where: bonds (distance) C4'-P energy: -50.491 bonds (distance) P-C4' energy: -48.987 flat angles C4'-P-C4' energy: -46.874 flat angles P-C4'-P energy: -41.460 tors. eta vs tors. theta energy: -64.724 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -964.553796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.553796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.153796 (E_RNA) where: Base-Base interactions energy: -566.860 where: short stacking energy: -257.511 Base-Backbone interact. energy: -0.438 local terms energy: -265.856189 where: bonds (distance) C4'-P energy: -49.052 bonds (distance) P-C4' energy: -49.323 flat angles C4'-P-C4' energy: -55.973 flat angles P-C4'-P energy: -36.761 tors. eta vs tors. theta energy: -74.748 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -958.336738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.336738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.136738 (E_RNA) where: Base-Base interactions energy: -590.238 where: short stacking energy: -264.914 Base-Backbone interact. energy: 2.035 local terms energy: -236.934117 where: bonds (distance) C4'-P energy: -39.057 bonds (distance) P-C4' energy: -38.193 flat angles C4'-P-C4' energy: -51.566 flat angles P-C4'-P energy: -36.417 tors. eta vs tors. theta energy: -71.702 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -904.639513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.639513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.839513 (E_RNA) where: Base-Base interactions energy: -540.364 where: short stacking energy: -212.576 Base-Backbone interact. energy: -0.142 local terms energy: -227.333602 where: bonds (distance) C4'-P energy: -46.372 bonds (distance) P-C4' energy: -47.524 flat angles C4'-P-C4' energy: -51.171 flat angles P-C4'-P energy: -28.544 tors. eta vs tors. theta energy: -53.723 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -809.294746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.294746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.094746 (E_RNA) where: Base-Base interactions energy: -462.246 where: short stacking energy: -202.012 Base-Backbone interact. energy: -0.485 local terms energy: -213.363063 where: bonds (distance) C4'-P energy: -40.173 bonds (distance) P-C4' energy: -46.125 flat angles C4'-P-C4' energy: -45.328 flat angles P-C4'-P energy: -33.668 tors. eta vs tors. theta energy: -48.070 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -750.394093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.394093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.394093 (E_RNA) where: Base-Base interactions energy: -424.289 where: short stacking energy: -167.252 Base-Backbone interact. energy: -0.616 local terms energy: -190.489810 where: bonds (distance) C4'-P energy: -47.361 bonds (distance) P-C4' energy: -43.130 flat angles C4'-P-C4' energy: -30.768 flat angles P-C4'-P energy: -37.238 tors. eta vs tors. theta energy: -31.992 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -693.922111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.922111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.722111 (E_RNA) where: Base-Base interactions energy: -377.864 where: short stacking energy: -160.858 Base-Backbone interact. energy: -1.791 local terms energy: -190.067724 where: bonds (distance) C4'-P energy: -41.150 bonds (distance) P-C4' energy: -38.622 flat angles C4'-P-C4' energy: -50.509 flat angles P-C4'-P energy: -24.734 tors. eta vs tors. theta energy: -35.052 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -1083.984209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.984209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.984209 (E_RNA) where: Base-Base interactions energy: -653.676 where: short stacking energy: -280.350 Base-Backbone interact. energy: -1.503 local terms energy: -293.805465 where: bonds (distance) C4'-P energy: -46.279 bonds (distance) P-C4' energy: -59.882 flat angles C4'-P-C4' energy: -57.799 flat angles P-C4'-P energy: -45.725 tors. eta vs tors. theta energy: -84.121 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -1074.985008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.985008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.985008 (E_RNA) where: Base-Base interactions energy: -652.782 where: short stacking energy: -278.253 Base-Backbone interact. energy: 0.403 local terms energy: -287.606603 where: bonds (distance) C4'-P energy: -53.084 bonds (distance) P-C4' energy: -53.229 flat angles C4'-P-C4' energy: -60.354 flat angles P-C4'-P energy: -40.793 tors. eta vs tors. theta energy: -80.147 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -1039.380525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.380525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.180525 (E_RNA) where: Base-Base interactions energy: -623.130 where: short stacking energy: -265.463 Base-Backbone interact. energy: -0.115 local terms energy: -282.935606 where: bonds (distance) C4'-P energy: -52.794 bonds (distance) P-C4' energy: -57.286 flat angles C4'-P-C4' energy: -57.573 flat angles P-C4'-P energy: -40.264 tors. eta vs tors. theta energy: -75.018 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -1002.438371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.438371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.638371 (E_RNA) where: Base-Base interactions energy: -598.959 where: short stacking energy: -252.416 Base-Backbone interact. energy: -0.341 local terms energy: -266.338371 where: bonds (distance) C4'-P energy: -53.067 bonds (distance) P-C4' energy: -51.169 flat angles C4'-P-C4' energy: -56.040 flat angles P-C4'-P energy: -39.095 tors. eta vs tors. theta energy: -66.967 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -948.441685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.441685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.641685 (E_RNA) where: Base-Base interactions energy: -570.871 where: short stacking energy: -239.841 Base-Backbone interact. energy: -1.101 local terms energy: -239.669254 where: bonds (distance) C4'-P energy: -44.817 bonds (distance) P-C4' energy: -48.264 flat angles C4'-P-C4' energy: -49.716 flat angles P-C4'-P energy: -38.979 tors. eta vs tors. theta energy: -57.893 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -928.400499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.400499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.200499 (E_RNA) where: Base-Base interactions energy: -555.850 where: short stacking energy: -236.348 Base-Backbone interact. energy: 0.936 local terms energy: -240.286401 where: bonds (distance) C4'-P energy: -49.832 bonds (distance) P-C4' energy: -35.554 flat angles C4'-P-C4' energy: -45.004 flat angles P-C4'-P energy: -41.355 tors. eta vs tors. theta energy: -68.541 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -906.334119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.334119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.134119 (E_RNA) where: Base-Base interactions energy: -539.292 where: short stacking energy: -231.148 Base-Backbone interact. energy: -0.460 local terms energy: -233.382394 where: bonds (distance) C4'-P energy: -44.227 bonds (distance) P-C4' energy: -40.022 flat angles C4'-P-C4' energy: -55.875 flat angles P-C4'-P energy: -40.078 tors. eta vs tors. theta energy: -53.180 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -796.371392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.371392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.171392 (E_RNA) where: Base-Base interactions energy: -475.879 where: short stacking energy: -209.842 Base-Backbone interact. energy: 0.449 local terms energy: -187.741623 where: bonds (distance) C4'-P energy: -28.530 bonds (distance) P-C4' energy: -37.736 flat angles C4'-P-C4' energy: -47.591 flat angles P-C4'-P energy: -28.941 tors. eta vs tors. theta energy: -44.944 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -776.446629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.446629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.646629 (E_RNA) where: Base-Base interactions energy: -431.348 where: short stacking energy: -180.097 Base-Backbone interact. energy: 5.650 local terms energy: -213.948552 where: bonds (distance) C4'-P energy: -42.093 bonds (distance) P-C4' energy: -49.543 flat angles C4'-P-C4' energy: -52.331 flat angles P-C4'-P energy: -33.134 tors. eta vs tors. theta energy: -36.847 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -698.315038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.315038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.315038 (E_RNA) where: Base-Base interactions energy: -397.141 where: short stacking energy: -149.979 Base-Backbone interact. energy: 0.295 local terms energy: -175.469028 where: bonds (distance) C4'-P energy: -39.918 bonds (distance) P-C4' energy: -38.913 flat angles C4'-P-C4' energy: -43.457 flat angles P-C4'-P energy: -29.768 tors. eta vs tors. theta energy: -23.413 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -1099.812097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.812097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.812097 (E_RNA) where: Base-Base interactions energy: -681.337 where: short stacking energy: -290.087 Base-Backbone interact. energy: 0.552 local terms energy: -284.027163 where: bonds (distance) C4'-P energy: -50.893 bonds (distance) P-C4' energy: -56.110 flat angles C4'-P-C4' energy: -56.964 flat angles P-C4'-P energy: -39.613 tors. eta vs tors. theta energy: -80.447 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -1101.371872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.371872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.371872 (E_RNA) where: Base-Base interactions energy: -674.420 where: short stacking energy: -278.259 Base-Backbone interact. energy: -0.451 local terms energy: -291.500257 where: bonds (distance) C4'-P energy: -46.725 bonds (distance) P-C4' energy: -52.488 flat angles C4'-P-C4' energy: -61.350 flat angles P-C4'-P energy: -50.181 tors. eta vs tors. theta energy: -80.756 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -1027.916377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.916377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.916377 (E_RNA) where: Base-Base interactions energy: -605.213 where: short stacking energy: -250.945 Base-Backbone interact. energy: -0.647 local terms energy: -287.057090 where: bonds (distance) C4'-P energy: -55.449 bonds (distance) P-C4' energy: -54.596 flat angles C4'-P-C4' energy: -61.627 flat angles P-C4'-P energy: -42.363 tors. eta vs tors. theta energy: -73.023 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -992.247776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.247776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.247776 (E_RNA) where: Base-Base interactions energy: -596.649 where: short stacking energy: -242.640 Base-Backbone interact. energy: -0.347 local terms energy: -260.252076 where: bonds (distance) C4'-P energy: -50.609 bonds (distance) P-C4' energy: -46.720 flat angles C4'-P-C4' energy: -50.241 flat angles P-C4'-P energy: -44.187 tors. eta vs tors. theta energy: -68.494 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -949.747032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.747032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.747032 (E_RNA) where: Base-Base interactions energy: -582.435 where: short stacking energy: -255.714 Base-Backbone interact. energy: 0.482 local terms energy: -232.794295 where: bonds (distance) C4'-P energy: -41.253 bonds (distance) P-C4' energy: -45.474 flat angles C4'-P-C4' energy: -54.447 flat angles P-C4'-P energy: -31.251 tors. eta vs tors. theta energy: -60.369 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -943.765536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.765536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.965536 (E_RNA) where: Base-Base interactions energy: -554.759 where: short stacking energy: -246.927 Base-Backbone interact. energy: -0.626 local terms energy: -251.580913 where: bonds (distance) C4'-P energy: -33.510 bonds (distance) P-C4' energy: -41.230 flat angles C4'-P-C4' energy: -59.621 flat angles P-C4'-P energy: -43.250 tors. eta vs tors. theta energy: -73.970 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -883.691131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.691131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.291131 (E_RNA) where: Base-Base interactions energy: -520.694 where: short stacking energy: -214.015 Base-Backbone interact. energy: -0.527 local terms energy: -231.069592 where: bonds (distance) C4'-P energy: -43.184 bonds (distance) P-C4' energy: -45.509 flat angles C4'-P-C4' energy: -53.946 flat angles P-C4'-P energy: -31.717 tors. eta vs tors. theta energy: -56.714 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -785.000375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.000375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.600375 (E_RNA) where: Base-Base interactions energy: -449.028 where: short stacking energy: -189.910 Base-Backbone interact. energy: 4.076 local terms energy: -208.648375 where: bonds (distance) C4'-P energy: -36.778 bonds (distance) P-C4' energy: -50.472 flat angles C4'-P-C4' energy: -41.373 flat angles P-C4'-P energy: -33.692 tors. eta vs tors. theta energy: -46.334 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -782.946586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.946586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.546586 (E_RNA) where: Base-Base interactions energy: -431.273 where: short stacking energy: -184.784 Base-Backbone interact. energy: -0.059 local terms energy: -220.214474 where: bonds (distance) C4'-P energy: -41.020 bonds (distance) P-C4' energy: -50.044 flat angles C4'-P-C4' energy: -45.134 flat angles P-C4'-P energy: -35.133 tors. eta vs tors. theta energy: -48.883 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -690.115194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.115194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.715194 (E_RNA) where: Base-Base interactions energy: -366.475 where: short stacking energy: -154.680 Base-Backbone interact. energy: -0.568 local terms energy: -200.672525 where: bonds (distance) C4'-P energy: -47.346 bonds (distance) P-C4' energy: -46.500 flat angles C4'-P-C4' energy: -44.426 flat angles P-C4'-P energy: -21.173 tors. eta vs tors. theta energy: -41.227 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: 1, replica: 4 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -1095.367408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.367408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.367408 (E_RNA) where: Base-Base interactions energy: -672.588 where: short stacking energy: -292.502 Base-Backbone interact. energy: -0.772 local terms energy: -287.006970 where: bonds (distance) C4'-P energy: -49.567 bonds (distance) P-C4' energy: -54.785 flat angles C4'-P-C4' energy: -55.809 flat angles P-C4'-P energy: -45.243 tors. eta vs tors. theta energy: -81.603 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -1095.128761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.128761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.328761 (E_RNA) where: Base-Base interactions energy: -680.199 where: short stacking energy: -282.248 Base-Backbone interact. energy: 1.344 local terms energy: -279.473338 where: bonds (distance) C4'-P energy: -52.567 bonds (distance) P-C4' energy: -45.675 flat angles C4'-P-C4' energy: -61.661 flat angles P-C4'-P energy: -42.233 tors. eta vs tors. theta energy: -77.339 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -1036.580086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.580086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.380086 (E_RNA) where: Base-Base interactions energy: -634.189 where: short stacking energy: -272.948 Base-Backbone interact. energy: -0.199 local terms energy: -268.992777 where: bonds (distance) C4'-P energy: -41.863 bonds (distance) P-C4' energy: -52.622 flat angles C4'-P-C4' energy: -58.601 flat angles P-C4'-P energy: -41.934 tors. eta vs tors. theta energy: -73.972 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -985.744113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.744113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.544113 (E_RNA) where: Base-Base interactions energy: -603.721 where: short stacking energy: -245.888 Base-Backbone interact. energy: -0.841 local terms energy: -247.982298 where: bonds (distance) C4'-P energy: -44.883 bonds (distance) P-C4' energy: -41.845 flat angles C4'-P-C4' energy: -54.816 flat angles P-C4'-P energy: -42.282 tors. eta vs tors. theta energy: -64.156 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -949.839877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.839877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.839877 (E_RNA) where: Base-Base interactions energy: -567.615 where: short stacking energy: -238.082 Base-Backbone interact. energy: -1.076 local terms energy: -246.148674 where: bonds (distance) C4'-P energy: -47.848 bonds (distance) P-C4' energy: -45.916 flat angles C4'-P-C4' energy: -46.035 flat angles P-C4'-P energy: -43.712 tors. eta vs tors. theta energy: -62.638 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -942.578920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.578920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.578920 (E_RNA) where: Base-Base interactions energy: -556.559 where: short stacking energy: -236.866 Base-Backbone interact. energy: 0.176 local terms energy: -251.196294 where: bonds (distance) C4'-P energy: -47.353 bonds (distance) P-C4' energy: -47.208 flat angles C4'-P-C4' energy: -50.405 flat angles P-C4'-P energy: -35.989 tors. eta vs tors. theta energy: -70.240 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -896.052556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.052556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.852556 (E_RNA) where: Base-Base interactions energy: -533.485 where: short stacking energy: -224.806 Base-Backbone interact. energy: -0.352 local terms energy: -229.015873 where: bonds (distance) C4'-P energy: -44.092 bonds (distance) P-C4' energy: -43.644 flat angles C4'-P-C4' energy: -53.491 flat angles P-C4'-P energy: -29.254 tors. eta vs tors. theta energy: -58.534 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -817.705405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.705405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.705405 (E_RNA) where: Base-Base interactions energy: -451.098 where: short stacking energy: -198.671 Base-Backbone interact. energy: 0.445 local terms energy: -232.051977 where: bonds (distance) C4'-P energy: -33.577 bonds (distance) P-C4' energy: -55.849 flat angles C4'-P-C4' energy: -52.193 flat angles P-C4'-P energy: -36.709 tors. eta vs tors. theta energy: -53.723 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -763.489733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.489733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.489733 (E_RNA) where: Base-Base interactions energy: -433.229 where: short stacking energy: -174.122 Base-Backbone interact. energy: -0.630 local terms energy: -194.630913 where: bonds (distance) C4'-P energy: -41.621 bonds (distance) P-C4' energy: -37.383 flat angles C4'-P-C4' energy: -40.676 flat angles P-C4'-P energy: -34.384 tors. eta vs tors. theta energy: -40.567 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -681.935198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.935198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.735198 (E_RNA) where: Base-Base interactions energy: -365.219 where: short stacking energy: -152.886 Base-Backbone interact. energy: -0.528 local terms energy: -191.988321 where: bonds (distance) C4'-P energy: -47.997 bonds (distance) P-C4' energy: -43.907 flat angles C4'-P-C4' energy: -42.228 flat angles P-C4'-P energy: -29.080 tors. eta vs tors. theta energy: -28.776 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -1095.877845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.877845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.077845 (E_RNA) where: Base-Base interactions energy: -671.400 where: short stacking energy: -294.435 Base-Backbone interact. energy: -0.488 local terms energy: -287.189818 where: bonds (distance) C4'-P energy: -50.039 bonds (distance) P-C4' energy: -53.093 flat angles C4'-P-C4' energy: -57.505 flat angles P-C4'-P energy: -39.937 tors. eta vs tors. theta energy: -86.615 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -1094.074194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.074194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.074194 (E_RNA) where: Base-Base interactions energy: -680.714 where: short stacking energy: -272.213 Base-Backbone interact. energy: -0.504 local terms energy: -277.856430 where: bonds (distance) C4'-P energy: -54.878 bonds (distance) P-C4' energy: -50.350 flat angles C4'-P-C4' energy: -54.787 flat angles P-C4'-P energy: -40.322 tors. eta vs tors. theta energy: -77.520 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -1018.905847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.905847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.105847 (E_RNA) where: Base-Base interactions energy: -622.017 where: short stacking energy: -256.783 Base-Backbone interact. energy: -1.278 local terms energy: -258.810727 where: bonds (distance) C4'-P energy: -52.259 bonds (distance) P-C4' energy: -44.672 flat angles C4'-P-C4' energy: -50.847 flat angles P-C4'-P energy: -34.343 tors. eta vs tors. theta energy: -76.690 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -1009.367968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.367968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.367968 (E_RNA) where: Base-Base interactions energy: -612.324 where: short stacking energy: -249.811 Base-Backbone interact. energy: -0.255 local terms energy: -261.788594 where: bonds (distance) C4'-P energy: -55.546 bonds (distance) P-C4' energy: -46.799 flat angles C4'-P-C4' energy: -53.036 flat angles P-C4'-P energy: -30.802 tors. eta vs tors. theta energy: -75.606 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -979.624352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.624352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.424352 (E_RNA) where: Base-Base interactions energy: -577.628 where: short stacking energy: -255.091 Base-Backbone interact. energy: -0.867 local terms energy: -267.929531 where: bonds (distance) C4'-P energy: -54.173 bonds (distance) P-C4' energy: -49.291 flat angles C4'-P-C4' energy: -54.801 flat angles P-C4'-P energy: -37.437 tors. eta vs tors. theta energy: -72.228 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -936.825192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.825192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.625192 (E_RNA) where: Base-Base interactions energy: -566.651 where: short stacking energy: -242.268 Base-Backbone interact. energy: -0.150 local terms energy: -236.824717 where: bonds (distance) C4'-P energy: -45.229 bonds (distance) P-C4' energy: -42.579 flat angles C4'-P-C4' energy: -46.167 flat angles P-C4'-P energy: -35.818 tors. eta vs tors. theta energy: -67.032 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -879.167718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.167718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.967718 (E_RNA) where: Base-Base interactions energy: -504.699 where: short stacking energy: -210.328 Base-Backbone interact. energy: -0.204 local terms energy: -241.065192 where: bonds (distance) C4'-P energy: -46.422 bonds (distance) P-C4' energy: -47.779 flat angles C4'-P-C4' energy: -50.308 flat angles P-C4'-P energy: -28.711 tors. eta vs tors. theta energy: -67.845 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -841.097386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.097386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.097386 (E_RNA) where: Base-Base interactions energy: -482.595 where: short stacking energy: -209.681 Base-Backbone interact. energy: -1.088 local terms energy: -222.414207 where: bonds (distance) C4'-P energy: -38.116 bonds (distance) P-C4' energy: -45.887 flat angles C4'-P-C4' energy: -47.160 flat angles P-C4'-P energy: -30.736 tors. eta vs tors. theta energy: -60.514 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -749.071129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.071129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.471129 (E_RNA) where: Base-Base interactions energy: -425.112 where: short stacking energy: -184.265 Base-Backbone interact. energy: 0.077 local terms energy: -194.436070 where: bonds (distance) C4'-P energy: -37.143 bonds (distance) P-C4' energy: -37.276 flat angles C4'-P-C4' energy: -47.144 flat angles P-C4'-P energy: -34.637 tors. eta vs tors. theta energy: -38.236 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -692.263257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.263257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.663257 (E_RNA) where: Base-Base interactions energy: -389.407 where: short stacking energy: -167.144 Base-Backbone interact. energy: 0.225 local terms energy: -182.480918 where: bonds (distance) C4'-P energy: -43.648 bonds (distance) P-C4' energy: -40.899 flat angles C4'-P-C4' energy: -43.913 flat angles P-C4'-P energy: -20.728 tors. eta vs tors. theta energy: -33.292 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: 1, replica: 4 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -1070.790216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.790216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.790216 (E_RNA) where: Base-Base interactions energy: -665.502 where: short stacking energy: -276.600 Base-Backbone interact. energy: 0.970 local terms energy: -271.258201 where: bonds (distance) C4'-P energy: -52.427 bonds (distance) P-C4' energy: -47.003 flat angles C4'-P-C4' energy: -55.718 flat angles P-C4'-P energy: -35.590 tors. eta vs tors. theta energy: -80.519 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -1096.828362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.828362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.828362 (E_RNA) where: Base-Base interactions energy: -683.254 where: short stacking energy: -279.607 Base-Backbone interact. energy: -0.729 local terms energy: -277.845672 where: bonds (distance) C4'-P energy: -50.372 bonds (distance) P-C4' energy: -49.569 flat angles C4'-P-C4' energy: -58.922 flat angles P-C4'-P energy: -38.529 tors. eta vs tors. theta energy: -80.453 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -1020.483966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.483966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.483966 (E_RNA) where: Base-Base interactions energy: -632.418 where: short stacking energy: -266.633 Base-Backbone interact. energy: -1.658 local terms energy: -251.408877 where: bonds (distance) C4'-P energy: -45.446 bonds (distance) P-C4' energy: -49.148 flat angles C4'-P-C4' energy: -50.436 flat angles P-C4'-P energy: -31.973 tors. eta vs tors. theta energy: -74.406 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -1026.236029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.236029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.236029 (E_RNA) where: Base-Base interactions energy: -627.211 where: short stacking energy: -263.329 Base-Backbone interact. energy: -0.250 local terms energy: -263.774321 where: bonds (distance) C4'-P energy: -52.287 bonds (distance) P-C4' energy: -52.466 flat angles C4'-P-C4' energy: -57.410 flat angles P-C4'-P energy: -28.863 tors. eta vs tors. theta energy: -72.748 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -962.257006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.257006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.457006 (E_RNA) where: Base-Base interactions energy: -570.495 where: short stacking energy: -247.703 Base-Backbone interact. energy: 0.641 local terms energy: -255.603140 where: bonds (distance) C4'-P energy: -48.857 bonds (distance) P-C4' energy: -45.158 flat angles C4'-P-C4' energy: -45.413 flat angles P-C4'-P energy: -41.952 tors. eta vs tors. theta energy: -74.224 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -934.981799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.981799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.181799 (E_RNA) where: Base-Base interactions energy: -544.649 where: short stacking energy: -233.957 Base-Backbone interact. energy: 0.254 local terms energy: -253.786242 where: bonds (distance) C4'-P energy: -51.786 bonds (distance) P-C4' energy: -50.036 flat angles C4'-P-C4' energy: -55.846 flat angles P-C4'-P energy: -25.703 tors. eta vs tors. theta energy: -70.415 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -848.331591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.331591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.131591 (E_RNA) where: Base-Base interactions energy: -498.578 where: short stacking energy: -208.634 Base-Backbone interact. energy: -0.795 local terms energy: -215.758874 where: bonds (distance) C4'-P energy: -35.656 bonds (distance) P-C4' energy: -46.418 flat angles C4'-P-C4' energy: -47.983 flat angles P-C4'-P energy: -32.195 tors. eta vs tors. theta energy: -53.507 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -824.605318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.605318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.605318 (E_RNA) where: Base-Base interactions energy: -478.579 where: short stacking energy: -203.389 Base-Backbone interact. energy: 1.067 local terms energy: -212.093151 where: bonds (distance) C4'-P energy: -38.375 bonds (distance) P-C4' energy: -45.421 flat angles C4'-P-C4' energy: -52.482 flat angles P-C4'-P energy: -24.000 tors. eta vs tors. theta energy: -51.815 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -751.484539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.484539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.684539 (E_RNA) where: Base-Base interactions energy: -418.260 where: short stacking energy: -170.041 Base-Backbone interact. energy: 3.528 local terms energy: -199.952014 where: bonds (distance) C4'-P energy: -46.756 bonds (distance) P-C4' energy: -46.414 flat angles C4'-P-C4' energy: -46.668 flat angles P-C4'-P energy: -25.274 tors. eta vs tors. theta energy: -34.839 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -694.674597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.674597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.074597 (E_RNA) where: Base-Base interactions energy: -383.038 where: short stacking energy: -154.124 Base-Backbone interact. energy: -1.980 local terms energy: -180.056547 where: bonds (distance) C4'-P energy: -46.618 bonds (distance) P-C4' energy: -34.301 flat angles C4'-P-C4' energy: -38.849 flat angles P-C4'-P energy: -25.423 tors. eta vs tors. theta energy: -34.866 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -1104.287530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.287530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.287530 (E_RNA) where: Base-Base interactions energy: -688.148 where: short stacking energy: -282.174 Base-Backbone interact. energy: -0.899 local terms energy: -280.240854 where: bonds (distance) C4'-P energy: -45.258 bonds (distance) P-C4' energy: -57.533 flat angles C4'-P-C4' energy: -53.783 flat angles P-C4'-P energy: -40.175 tors. eta vs tors. theta energy: -83.491 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -1067.343086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.343086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.343086 (E_RNA) where: Base-Base interactions energy: -657.451 where: short stacking energy: -287.183 Base-Backbone interact. energy: -0.159 local terms energy: -274.733244 where: bonds (distance) C4'-P energy: -48.051 bonds (distance) P-C4' energy: -50.979 flat angles C4'-P-C4' energy: -57.264 flat angles P-C4'-P energy: -36.752 tors. eta vs tors. theta energy: -81.686 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -1026.598871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.598871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.798871 (E_RNA) where: Base-Base interactions energy: -614.986 where: short stacking energy: -251.263 Base-Backbone interact. energy: -0.988 local terms energy: -273.825068 where: bonds (distance) C4'-P energy: -55.737 bonds (distance) P-C4' energy: -56.522 flat angles C4'-P-C4' energy: -56.334 flat angles P-C4'-P energy: -30.446 tors. eta vs tors. theta energy: -74.786 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -1011.012798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.012798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.012798 (E_RNA) where: Base-Base interactions energy: -617.077 where: short stacking energy: -257.703 Base-Backbone interact. energy: 0.166 local terms energy: -259.102038 where: bonds (distance) C4'-P energy: -43.077 bonds (distance) P-C4' energy: -54.639 flat angles C4'-P-C4' energy: -45.121 flat angles P-C4'-P energy: -36.604 tors. eta vs tors. theta energy: -79.661 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -954.897959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.897959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.697959 (E_RNA) where: Base-Base interactions energy: -577.386 where: short stacking energy: -248.342 Base-Backbone interact. energy: 0.830 local terms energy: -245.142583 where: bonds (distance) C4'-P energy: -49.075 bonds (distance) P-C4' energy: -41.877 flat angles C4'-P-C4' energy: -52.793 flat angles P-C4'-P energy: -34.349 tors. eta vs tors. theta energy: -67.049 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -920.268787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.268787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.068787 (E_RNA) where: Base-Base interactions energy: -564.466 where: short stacking energy: -226.165 Base-Backbone interact. energy: -0.294 local terms energy: -222.309128 where: bonds (distance) C4'-P energy: -40.799 bonds (distance) P-C4' energy: -36.877 flat angles C4'-P-C4' energy: -47.222 flat angles P-C4'-P energy: -34.007 tors. eta vs tors. theta energy: -63.404 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -864.521215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.521215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.521215 (E_RNA) where: Base-Base interactions energy: -506.703 where: short stacking energy: -203.145 Base-Backbone interact. energy: 0.521 local terms energy: -223.338444 where: bonds (distance) C4'-P energy: -43.122 bonds (distance) P-C4' energy: -52.051 flat angles C4'-P-C4' energy: -49.560 flat angles P-C4'-P energy: -28.087 tors. eta vs tors. theta energy: -50.519 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -834.115539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.115539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.115539 (E_RNA) where: Base-Base interactions energy: -478.733 where: short stacking energy: -175.980 Base-Backbone interact. energy: -0.555 local terms energy: -219.826829 where: bonds (distance) C4'-P energy: -46.765 bonds (distance) P-C4' energy: -53.267 flat angles C4'-P-C4' energy: -41.817 flat angles P-C4'-P energy: -32.915 tors. eta vs tors. theta energy: -45.062 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -731.459665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.459665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.459665 (E_RNA) where: Base-Base interactions energy: -413.254 where: short stacking energy: -171.690 Base-Backbone interact. energy: -0.102 local terms energy: -192.103193 where: bonds (distance) C4'-P energy: -41.064 bonds (distance) P-C4' energy: -43.357 flat angles C4'-P-C4' energy: -53.231 flat angles P-C4'-P energy: -21.839 tors. eta vs tors. theta energy: -32.612 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -688.784729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.784729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.784729 (E_RNA) where: Base-Base interactions energy: -378.688 where: short stacking energy: -140.499 Base-Backbone interact. energy: -0.780 local terms energy: -183.316698 where: bonds (distance) C4'-P energy: -48.217 bonds (distance) P-C4' energy: -38.710 flat angles C4'-P-C4' energy: -41.935 flat angles P-C4'-P energy: -23.168 tors. eta vs tors. theta energy: -31.287 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -1109.233747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.233747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.433747 (E_RNA) where: Base-Base interactions energy: -680.890 where: short stacking energy: -286.428 Base-Backbone interact. energy: 0.055 local terms energy: -291.598390 where: bonds (distance) C4'-P energy: -51.555 bonds (distance) P-C4' energy: -54.928 flat angles C4'-P-C4' energy: -61.637 flat angles P-C4'-P energy: -44.426 tors. eta vs tors. theta energy: -79.052 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -1077.392257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.392257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.192257 (E_RNA) where: Base-Base interactions energy: -651.668 where: short stacking energy: -283.093 Base-Backbone interact. energy: -0.025 local terms energy: -292.499393 where: bonds (distance) C4'-P energy: -51.754 bonds (distance) P-C4' energy: -49.403 flat angles C4'-P-C4' energy: -63.447 flat angles P-C4'-P energy: -39.088 tors. eta vs tors. theta energy: -88.808 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -1021.232144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.232144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.432144 (E_RNA) where: Base-Base interactions energy: -621.170 where: short stacking energy: -263.245 Base-Backbone interact. energy: 0.947 local terms energy: -264.209055 where: bonds (distance) C4'-P energy: -40.733 bonds (distance) P-C4' energy: -48.839 flat angles C4'-P-C4' energy: -58.205 flat angles P-C4'-P energy: -40.741 tors. eta vs tors. theta energy: -75.692 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -972.501968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.501968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.501968 (E_RNA) where: Base-Base interactions energy: -573.058 where: short stacking energy: -234.920 Base-Backbone interact. energy: -0.798 local terms energy: -263.646688 where: bonds (distance) C4'-P energy: -49.777 bonds (distance) P-C4' energy: -53.092 flat angles C4'-P-C4' energy: -58.219 flat angles P-C4'-P energy: -41.831 tors. eta vs tors. theta energy: -60.728 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -991.384500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.384500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.384500 (E_RNA) where: Base-Base interactions energy: -592.241 where: short stacking energy: -243.139 Base-Backbone interact. energy: -0.719 local terms energy: -263.424430 where: bonds (distance) C4'-P energy: -50.605 bonds (distance) P-C4' energy: -55.962 flat angles C4'-P-C4' energy: -51.382 flat angles P-C4'-P energy: -33.251 tors. eta vs tors. theta energy: -72.224 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -923.835816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.835816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.635816 (E_RNA) where: Base-Base interactions energy: -559.064 where: short stacking energy: -238.978 Base-Backbone interact. energy: -1.587 local terms energy: -229.984548 where: bonds (distance) C4'-P energy: -40.568 bonds (distance) P-C4' energy: -47.281 flat angles C4'-P-C4' energy: -41.118 flat angles P-C4'-P energy: -30.724 tors. eta vs tors. theta energy: -70.293 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -845.166445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.166445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.966445 (E_RNA) where: Base-Base interactions energy: -474.926 where: short stacking energy: -196.907 Base-Backbone interact. energy: -1.369 local terms energy: -235.671469 where: bonds (distance) C4'-P energy: -45.961 bonds (distance) P-C4' energy: -46.153 flat angles C4'-P-C4' energy: -48.533 flat angles P-C4'-P energy: -35.460 tors. eta vs tors. theta energy: -59.565 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -839.819698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.819698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.019698 (E_RNA) where: Base-Base interactions energy: -471.747 where: short stacking energy: -180.110 Base-Backbone interact. energy: -1.611 local terms energy: -229.661976 where: bonds (distance) C4'-P energy: -42.667 bonds (distance) P-C4' energy: -53.459 flat angles C4'-P-C4' energy: -44.051 flat angles P-C4'-P energy: -36.085 tors. eta vs tors. theta energy: -53.400 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -751.797332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.797332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.597332 (E_RNA) where: Base-Base interactions energy: -422.871 where: short stacking energy: -172.331 Base-Backbone interact. energy: -0.185 local terms energy: -195.541121 where: bonds (distance) C4'-P energy: -49.510 bonds (distance) P-C4' energy: -34.161 flat angles C4'-P-C4' energy: -44.805 flat angles P-C4'-P energy: -25.319 tors. eta vs tors. theta energy: -41.746 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -698.272561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.272561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.672561 (E_RNA) where: Base-Base interactions energy: -392.545 where: short stacking energy: -160.923 Base-Backbone interact. energy: -0.196 local terms energy: -184.931980 where: bonds (distance) C4'-P energy: -34.446 bonds (distance) P-C4' energy: -39.045 flat angles C4'-P-C4' energy: -41.681 flat angles P-C4'-P energy: -39.700 tors. eta vs tors. theta energy: -30.060 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: 1, replica: 4 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -1098.860254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.860254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.060254 (E_RNA) where: Base-Base interactions energy: -660.100 where: short stacking energy: -278.204 Base-Backbone interact. energy: 0.780 local terms energy: -302.740094 where: bonds (distance) C4'-P energy: -54.140 bonds (distance) P-C4' energy: -55.808 flat angles C4'-P-C4' energy: -62.333 flat angles P-C4'-P energy: -42.621 tors. eta vs tors. theta energy: -87.837 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -1082.184694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.184694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.384694 (E_RNA) where: Base-Base interactions energy: -663.816 where: short stacking energy: -282.402 Base-Backbone interact. energy: -1.492 local terms energy: -280.076798 where: bonds (distance) C4'-P energy: -44.835 bonds (distance) P-C4' energy: -53.146 flat angles C4'-P-C4' energy: -58.847 flat angles P-C4'-P energy: -41.200 tors. eta vs tors. theta energy: -82.049 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -1017.166537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.166537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.166537 (E_RNA) where: Base-Base interactions energy: -599.689 where: short stacking energy: -258.022 Base-Backbone interact. energy: -1.153 local terms energy: -281.325174 where: bonds (distance) C4'-P energy: -52.320 bonds (distance) P-C4' energy: -55.246 flat angles C4'-P-C4' energy: -63.431 flat angles P-C4'-P energy: -37.576 tors. eta vs tors. theta energy: -72.752 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -1012.415627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.415627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.615627 (E_RNA) where: Base-Base interactions energy: -611.050 where: short stacking energy: -271.716 Base-Backbone interact. energy: -1.625 local terms energy: -262.940358 where: bonds (distance) C4'-P energy: -51.592 bonds (distance) P-C4' energy: -54.565 flat angles C4'-P-C4' energy: -55.006 flat angles P-C4'-P energy: -36.426 tors. eta vs tors. theta energy: -65.353 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -993.907628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.907628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.707628 (E_RNA) where: Base-Base interactions energy: -590.455 where: short stacking energy: -265.287 Base-Backbone interact. energy: 1.459 local terms energy: -271.712392 where: bonds (distance) C4'-P energy: -40.922 bonds (distance) P-C4' energy: -53.325 flat angles C4'-P-C4' energy: -58.838 flat angles P-C4'-P energy: -41.005 tors. eta vs tors. theta energy: -77.622 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -902.270301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.270301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.670301 (E_RNA) where: Base-Base interactions energy: -530.835 where: short stacking energy: -223.682 Base-Backbone interact. energy: -1.073 local terms energy: -240.762531 where: bonds (distance) C4'-P energy: -42.813 bonds (distance) P-C4' energy: -45.584 flat angles C4'-P-C4' energy: -56.612 flat angles P-C4'-P energy: -37.812 tors. eta vs tors. theta energy: -57.942 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -863.584014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.584014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.784014 (E_RNA) where: Base-Base interactions energy: -490.734 where: short stacking energy: -220.570 Base-Backbone interact. energy: -1.016 local terms energy: -235.034450 where: bonds (distance) C4'-P energy: -45.827 bonds (distance) P-C4' energy: -48.688 flat angles C4'-P-C4' energy: -52.223 flat angles P-C4'-P energy: -30.455 tors. eta vs tors. theta energy: -57.842 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -828.722563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.722563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.322563 (E_RNA) where: Base-Base interactions energy: -473.311 where: short stacking energy: -197.836 Base-Backbone interact. energy: -1.601 local terms energy: -222.411321 where: bonds (distance) C4'-P energy: -42.114 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -41.139 flat angles P-C4'-P energy: -38.475 tors. eta vs tors. theta energy: -52.508 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -772.225679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.225679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.825679 (E_RNA) where: Base-Base interactions energy: -423.522 where: short stacking energy: -189.767 Base-Backbone interact. energy: -1.259 local terms energy: -216.045120 where: bonds (distance) C4'-P energy: -34.633 bonds (distance) P-C4' energy: -46.727 flat angles C4'-P-C4' energy: -47.037 flat angles P-C4'-P energy: -38.803 tors. eta vs tors. theta energy: -48.846 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -702.078932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.078932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.678932 (E_RNA) where: Base-Base interactions energy: -358.609 where: short stacking energy: -147.654 Base-Backbone interact. energy: -1.700 local terms energy: -210.369640 where: bonds (distance) C4'-P energy: -52.573 bonds (distance) P-C4' energy: -54.904 flat angles C4'-P-C4' energy: -42.868 flat angles P-C4'-P energy: -28.443 tors. eta vs tors. theta energy: -31.581 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -1088.649225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.649225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.849225 (E_RNA) where: Base-Base interactions energy: -654.274 where: short stacking energy: -281.046 Base-Backbone interact. energy: -0.298 local terms energy: -297.277213 where: bonds (distance) C4'-P energy: -54.601 bonds (distance) P-C4' energy: -52.992 flat angles C4'-P-C4' energy: -60.897 flat angles P-C4'-P energy: -43.231 tors. eta vs tors. theta energy: -85.556 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -1062.296466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.296466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.096466 (E_RNA) where: Base-Base interactions energy: -658.099 where: short stacking energy: -277.486 Base-Backbone interact. energy: -0.151 local terms energy: -270.846415 where: bonds (distance) C4'-P energy: -53.468 bonds (distance) P-C4' energy: -48.233 flat angles C4'-P-C4' energy: -55.834 flat angles P-C4'-P energy: -36.898 tors. eta vs tors. theta energy: -76.413 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -1029.904806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.904806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.104806 (E_RNA) where: Base-Base interactions energy: -620.091 where: short stacking energy: -264.875 Base-Backbone interact. energy: -0.332 local terms energy: -272.681453 where: bonds (distance) C4'-P energy: -54.792 bonds (distance) P-C4' energy: -49.752 flat angles C4'-P-C4' energy: -53.222 flat angles P-C4'-P energy: -35.903 tors. eta vs tors. theta energy: -79.012 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -1007.802630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.802630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.802630 (E_RNA) where: Base-Base interactions energy: -607.030 where: short stacking energy: -258.399 Base-Backbone interact. energy: 1.548 local terms energy: -267.320149 where: bonds (distance) C4'-P energy: -52.800 bonds (distance) P-C4' energy: -50.754 flat angles C4'-P-C4' energy: -47.255 flat angles P-C4'-P energy: -43.663 tors. eta vs tors. theta energy: -72.848 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -960.426911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.426911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.626911 (E_RNA) where: Base-Base interactions energy: -571.144 where: short stacking energy: -244.069 Base-Backbone interact. energy: -0.443 local terms energy: -252.039625 where: bonds (distance) C4'-P energy: -42.636 bonds (distance) P-C4' energy: -50.776 flat angles C4'-P-C4' energy: -51.172 flat angles P-C4'-P energy: -38.249 tors. eta vs tors. theta energy: -69.206 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -911.055958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.055958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.255958 (E_RNA) where: Base-Base interactions energy: -524.742 where: short stacking energy: -224.386 Base-Backbone interact. energy: 0.422 local terms energy: -249.935856 where: bonds (distance) C4'-P energy: -53.014 bonds (distance) P-C4' energy: -43.793 flat angles C4'-P-C4' energy: -53.354 flat angles P-C4'-P energy: -32.795 tors. eta vs tors. theta energy: -66.979 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -861.062578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.062578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.062578 (E_RNA) where: Base-Base interactions energy: -494.467 where: short stacking energy: -222.169 Base-Backbone interact. energy: -1.018 local terms energy: -230.577751 where: bonds (distance) C4'-P energy: -42.253 bonds (distance) P-C4' energy: -41.043 flat angles C4'-P-C4' energy: -53.504 flat angles P-C4'-P energy: -41.260 tors. eta vs tors. theta energy: -52.518 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -852.373412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.373412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.373412 (E_RNA) where: Base-Base interactions energy: -479.604 where: short stacking energy: -204.158 Base-Backbone interact. energy: -1.987 local terms energy: -235.782048 where: bonds (distance) C4'-P energy: -58.016 bonds (distance) P-C4' energy: -53.749 flat angles C4'-P-C4' energy: -49.463 flat angles P-C4'-P energy: -18.668 tors. eta vs tors. theta energy: -55.887 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -729.317863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.317863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.717863 (E_RNA) where: Base-Base interactions energy: -395.296 where: short stacking energy: -162.195 Base-Backbone interact. energy: -1.489 local terms energy: -202.933244 where: bonds (distance) C4'-P energy: -37.598 bonds (distance) P-C4' energy: -48.288 flat angles C4'-P-C4' energy: -47.410 flat angles P-C4'-P energy: -30.933 tors. eta vs tors. theta energy: -38.705 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -712.999542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.999542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.599542 (E_RNA) where: Base-Base interactions energy: -400.509 where: short stacking energy: -152.488 Base-Backbone interact. energy: -0.242 local terms energy: -180.848548 where: bonds (distance) C4'-P energy: -31.023 bonds (distance) P-C4' energy: -34.699 flat angles C4'-P-C4' energy: -42.824 flat angles P-C4'-P energy: -34.095 tors. eta vs tors. theta energy: -38.207 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -1082.553810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.553810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.553810 (E_RNA) where: Base-Base interactions energy: -659.576 where: short stacking energy: -280.420 Base-Backbone interact. energy: -0.288 local terms energy: -287.690248 where: bonds (distance) C4'-P energy: -55.225 bonds (distance) P-C4' energy: -56.862 flat angles C4'-P-C4' energy: -54.442 flat angles P-C4'-P energy: -40.436 tors. eta vs tors. theta energy: -80.725 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -1064.551508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.551508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.751508 (E_RNA) where: Base-Base interactions energy: -643.216 where: short stacking energy: -277.261 Base-Backbone interact. energy: -1.377 local terms energy: -283.157869 where: bonds (distance) C4'-P energy: -49.832 bonds (distance) P-C4' energy: -53.416 flat angles C4'-P-C4' energy: -61.510 flat angles P-C4'-P energy: -38.618 tors. eta vs tors. theta energy: -79.781 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -1058.280700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.280700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.480700 (E_RNA) where: Base-Base interactions energy: -650.029 where: short stacking energy: -260.457 Base-Backbone interact. energy: 1.079 local terms energy: -272.530877 where: bonds (distance) C4'-P energy: -51.651 bonds (distance) P-C4' energy: -48.891 flat angles C4'-P-C4' energy: -56.483 flat angles P-C4'-P energy: -41.906 tors. eta vs tors. theta energy: -73.600 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -1025.956375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.956375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.956375 (E_RNA) where: Base-Base interactions energy: -634.630 where: short stacking energy: -265.268 Base-Backbone interact. energy: 0.267 local terms energy: -256.592766 where: bonds (distance) C4'-P energy: -52.662 bonds (distance) P-C4' energy: -43.133 flat angles C4'-P-C4' energy: -53.810 flat angles P-C4'-P energy: -35.124 tors. eta vs tors. theta energy: -71.864 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -951.250788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.250788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.450788 (E_RNA) where: Base-Base interactions energy: -583.294 where: short stacking energy: -245.728 Base-Backbone interact. energy: -0.015 local terms energy: -231.141225 where: bonds (distance) C4'-P energy: -37.713 bonds (distance) P-C4' energy: -52.460 flat angles C4'-P-C4' energy: -44.469 flat angles P-C4'-P energy: -35.204 tors. eta vs tors. theta energy: -61.295 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -949.283378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.283378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.483378 (E_RNA) where: Base-Base interactions energy: -557.852 where: short stacking energy: -250.075 Base-Backbone interact. energy: -0.589 local terms energy: -254.042742 where: bonds (distance) C4'-P energy: -46.078 bonds (distance) P-C4' energy: -46.785 flat angles C4'-P-C4' energy: -58.881 flat angles P-C4'-P energy: -30.912 tors. eta vs tors. theta energy: -71.387 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -883.231728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.231728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.031728 (E_RNA) where: Base-Base interactions energy: -517.331 where: short stacking energy: -212.725 Base-Backbone interact. energy: -0.734 local terms energy: -231.966415 where: bonds (distance) C4'-P energy: -49.116 bonds (distance) P-C4' energy: -45.512 flat angles C4'-P-C4' energy: -49.141 flat angles P-C4'-P energy: -34.752 tors. eta vs tors. theta energy: -53.446 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -831.497654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.497654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.897654 (E_RNA) where: Base-Base interactions energy: -487.205 where: short stacking energy: -195.557 Base-Backbone interact. energy: -0.388 local terms energy: -214.304800 where: bonds (distance) C4'-P energy: -38.197 bonds (distance) P-C4' energy: -46.167 flat angles C4'-P-C4' energy: -51.328 flat angles P-C4'-P energy: -32.266 tors. eta vs tors. theta energy: -46.347 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -744.292201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.292201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.292201 (E_RNA) where: Base-Base interactions energy: -414.189 where: short stacking energy: -167.666 Base-Backbone interact. energy: 2.784 local terms energy: -197.887471 where: bonds (distance) C4'-P energy: -36.055 bonds (distance) P-C4' energy: -48.016 flat angles C4'-P-C4' energy: -48.114 flat angles P-C4'-P energy: -30.854 tors. eta vs tors. theta energy: -34.848 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -681.551676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.551676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.751676 (E_RNA) where: Base-Base interactions energy: -394.859 where: short stacking energy: -151.242 Base-Backbone interact. energy: -1.314 local terms energy: -166.579132 where: bonds (distance) C4'-P energy: -36.478 bonds (distance) P-C4' energy: -32.360 flat angles C4'-P-C4' energy: -35.176 flat angles P-C4'-P energy: -28.606 tors. eta vs tors. theta energy: -33.959 Dist. restrs. and SS energy: -118.800 (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: 193 Temperature: 0.900000 Total energy: -1076.184333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.184333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.984333 (E_RNA) where: Base-Base interactions energy: -656.743 where: short stacking energy: -282.834 Base-Backbone interact. energy: -0.156 local terms energy: -286.085726 where: bonds (distance) C4'-P energy: -46.202 bonds (distance) P-C4' energy: -57.316 flat angles C4'-P-C4' energy: -55.244 flat angles P-C4'-P energy: -44.482 tors. eta vs tors. theta energy: -82.842 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -1061.539595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.539595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.739595 (E_RNA) where: Base-Base interactions energy: -634.294 where: short stacking energy: -256.356 Base-Backbone interact. energy: -0.102 local terms energy: -290.343259 where: bonds (distance) C4'-P energy: -61.135 bonds (distance) P-C4' energy: -52.924 flat angles C4'-P-C4' energy: -59.556 flat angles P-C4'-P energy: -41.636 tors. eta vs tors. theta energy: -75.092 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -1074.780992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.780992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.780992 (E_RNA) where: Base-Base interactions energy: -676.545 where: short stacking energy: -279.280 Base-Backbone interact. energy: 0.769 local terms energy: -264.004959 where: bonds (distance) C4'-P energy: -51.348 bonds (distance) P-C4' energy: -58.811 flat angles C4'-P-C4' energy: -46.341 flat angles P-C4'-P energy: -30.146 tors. eta vs tors. theta energy: -77.359 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -1015.692674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.692674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.892674 (E_RNA) where: Base-Base interactions energy: -616.302 where: short stacking energy: -273.877 Base-Backbone interact. energy: -0.169 local terms energy: -262.421504 where: bonds (distance) C4'-P energy: -44.913 bonds (distance) P-C4' energy: -54.340 flat angles C4'-P-C4' energy: -51.502 flat angles P-C4'-P energy: -38.000 tors. eta vs tors. theta energy: -73.667 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -944.766779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.766779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.766779 (E_RNA) where: Base-Base interactions energy: -572.825 where: short stacking energy: -238.362 Base-Backbone interact. energy: -0.703 local terms energy: -236.239282 where: bonds (distance) C4'-P energy: -37.327 bonds (distance) P-C4' energy: -50.062 flat angles C4'-P-C4' energy: -49.859 flat angles P-C4'-P energy: -34.751 tors. eta vs tors. theta energy: -64.239 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -939.338392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.338392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.938392 (E_RNA) where: Base-Base interactions energy: -577.555 where: short stacking energy: -264.932 Base-Backbone interact. energy: 0.733 local terms energy: -231.115935 where: bonds (distance) C4'-P energy: -41.223 bonds (distance) P-C4' energy: -32.212 flat angles C4'-P-C4' energy: -53.556 flat angles P-C4'-P energy: -31.880 tors. eta vs tors. theta energy: -72.245 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -871.442587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.442587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.642587 (E_RNA) where: Base-Base interactions energy: -504.157 where: short stacking energy: -204.171 Base-Backbone interact. energy: -1.167 local terms energy: -229.318859 where: bonds (distance) C4'-P energy: -43.038 bonds (distance) P-C4' energy: -44.979 flat angles C4'-P-C4' energy: -56.966 flat angles P-C4'-P energy: -30.867 tors. eta vs tors. theta energy: -53.469 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -772.323092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.323092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.523092 (E_RNA) where: Base-Base interactions energy: -440.105 where: short stacking energy: -173.495 Base-Backbone interact. energy: -1.601 local terms energy: -193.816586 where: bonds (distance) C4'-P energy: -48.645 bonds (distance) P-C4' energy: -34.405 flat angles C4'-P-C4' energy: -43.718 flat angles P-C4'-P energy: -25.414 tors. eta vs tors. theta energy: -41.634 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -817.085060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.085060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.885060 (E_RNA) where: Base-Base interactions energy: -460.771 where: short stacking energy: -193.795 Base-Backbone interact. energy: 0.925 local terms energy: -224.038630 where: bonds (distance) C4'-P energy: -48.950 bonds (distance) P-C4' energy: -44.093 flat angles C4'-P-C4' energy: -53.404 flat angles P-C4'-P energy: -18.803 tors. eta vs tors. theta energy: -58.788 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -684.880597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.880597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.880597 (E_RNA) where: Base-Base interactions energy: -366.838 where: short stacking energy: -146.575 Base-Backbone interact. energy: 1.321 local terms energy: -193.363457 where: bonds (distance) C4'-P energy: -48.124 bonds (distance) P-C4' energy: -37.846 flat angles C4'-P-C4' energy: -47.197 flat angles P-C4'-P energy: -27.466 tors. eta vs tors. theta energy: -32.731 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -1086.713397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.713397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.713397 (E_RNA) where: Base-Base interactions energy: -663.464 where: short stacking energy: -279.504 Base-Backbone interact. energy: -1.480 local terms energy: -286.768936 where: bonds (distance) C4'-P energy: -43.074 bonds (distance) P-C4' energy: -56.121 flat angles C4'-P-C4' energy: -60.366 flat angles P-C4'-P energy: -44.545 tors. eta vs tors. theta energy: -82.662 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -1064.183217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.183217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.383217 (E_RNA) where: Base-Base interactions energy: -643.568 where: short stacking energy: -276.552 Base-Backbone interact. energy: -0.216 local terms energy: -283.599138 where: bonds (distance) C4'-P energy: -47.439 bonds (distance) P-C4' energy: -49.302 flat angles C4'-P-C4' energy: -59.651 flat angles P-C4'-P energy: -41.181 tors. eta vs tors. theta energy: -86.026 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -1066.866974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.866974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.066974 (E_RNA) where: Base-Base interactions energy: -641.189 where: short stacking energy: -260.441 Base-Backbone interact. energy: -1.213 local terms energy: -287.665039 where: bonds (distance) C4'-P energy: -49.727 bonds (distance) P-C4' energy: -53.460 flat angles C4'-P-C4' energy: -60.584 flat angles P-C4'-P energy: -48.533 tors. eta vs tors. theta energy: -75.362 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -1019.707816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.707816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.707816 (E_RNA) where: Base-Base interactions energy: -618.241 where: short stacking energy: -255.913 Base-Backbone interact. energy: -0.583 local terms energy: -265.882957 where: bonds (distance) C4'-P energy: -51.703 bonds (distance) P-C4' energy: -54.140 flat angles C4'-P-C4' energy: -57.692 flat angles P-C4'-P energy: -35.581 tors. eta vs tors. theta energy: -66.768 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -966.762474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.762474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.962474 (E_RNA) where: Base-Base interactions energy: -588.655 where: short stacking energy: -251.343 Base-Backbone interact. energy: 3.167 local terms energy: -244.475031 where: bonds (distance) C4'-P energy: -32.676 bonds (distance) P-C4' energy: -47.428 flat angles C4'-P-C4' energy: -57.524 flat angles P-C4'-P energy: -40.140 tors. eta vs tors. theta energy: -66.706 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -934.963078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.963078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.963078 (E_RNA) where: Base-Base interactions energy: -550.966 where: short stacking energy: -217.372 Base-Backbone interact. energy: 0.388 local terms energy: -249.385482 where: bonds (distance) C4'-P energy: -52.522 bonds (distance) P-C4' energy: -49.088 flat angles C4'-P-C4' energy: -54.764 flat angles P-C4'-P energy: -30.225 tors. eta vs tors. theta energy: -62.787 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -835.108939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.108939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.908939 (E_RNA) where: Base-Base interactions energy: -479.301 where: short stacking energy: -204.947 Base-Backbone interact. energy: -1.603 local terms energy: -221.004549 where: bonds (distance) C4'-P energy: -39.794 bonds (distance) P-C4' energy: -41.764 flat angles C4'-P-C4' energy: -56.224 flat angles P-C4'-P energy: -39.484 tors. eta vs tors. theta energy: -43.738 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -789.398875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.398875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.598875 (E_RNA) where: Base-Base interactions energy: -441.791 where: short stacking energy: -171.547 Base-Backbone interact. energy: 0.910 local terms energy: -211.717573 where: bonds (distance) C4'-P energy: -37.679 bonds (distance) P-C4' energy: -46.220 flat angles C4'-P-C4' energy: -48.319 flat angles P-C4'-P energy: -40.328 tors. eta vs tors. theta energy: -39.172 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -812.673746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.673746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.673746 (E_RNA) where: Base-Base interactions energy: -465.979 where: short stacking energy: -191.008 Base-Backbone interact. energy: 0.590 local terms energy: -212.284963 where: bonds (distance) C4'-P energy: -43.080 bonds (distance) P-C4' energy: -35.727 flat angles C4'-P-C4' energy: -57.000 flat angles P-C4'-P energy: -32.052 tors. eta vs tors. theta energy: -44.426 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -682.622916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.622916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.022916 (E_RNA) where: Base-Base interactions energy: -376.501 where: short stacking energy: -149.104 Base-Backbone interact. energy: -0.984 local terms energy: -184.538340 where: bonds (distance) C4'-P energy: -42.586 bonds (distance) P-C4' energy: -44.749 flat angles C4'-P-C4' energy: -40.498 flat angles P-C4'-P energy: -31.382 tors. eta vs tors. theta energy: -25.324 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: 1, replica: 4 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -1081.449601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.449601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.649601 (E_RNA) where: Base-Base interactions energy: -651.188 where: short stacking energy: -288.490 Base-Backbone interact. energy: 1.049 local terms energy: -294.511353 where: bonds (distance) C4'-P energy: -53.375 bonds (distance) P-C4' energy: -46.988 flat angles C4'-P-C4' energy: -62.370 flat angles P-C4'-P energy: -44.086 tors. eta vs tors. theta energy: -87.691 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -1067.414563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.414563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.214563 (E_RNA) where: Base-Base interactions energy: -648.156 where: short stacking energy: -289.103 Base-Backbone interact. energy: -0.494 local terms energy: -285.564526 where: bonds (distance) C4'-P energy: -43.037 bonds (distance) P-C4' energy: -51.216 flat angles C4'-P-C4' energy: -63.369 flat angles P-C4'-P energy: -43.198 tors. eta vs tors. theta energy: -84.744 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -1053.896299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.896299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.896299 (E_RNA) where: Base-Base interactions energy: -641.096 where: short stacking energy: -274.392 Base-Backbone interact. energy: -0.874 local terms energy: -276.926467 where: bonds (distance) C4'-P energy: -49.563 bonds (distance) P-C4' energy: -50.796 flat angles C4'-P-C4' energy: -57.917 flat angles P-C4'-P energy: -40.212 tors. eta vs tors. theta energy: -78.439 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -1016.307007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.307007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.507007 (E_RNA) where: Base-Base interactions energy: -616.966 where: short stacking energy: -268.770 Base-Backbone interact. energy: 1.432 local terms energy: -263.973131 where: bonds (distance) C4'-P energy: -45.556 bonds (distance) P-C4' energy: -47.540 flat angles C4'-P-C4' energy: -57.124 flat angles P-C4'-P energy: -32.347 tors. eta vs tors. theta energy: -81.405 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -971.098062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.098062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.898062 (E_RNA) where: Base-Base interactions energy: -574.738 where: short stacking energy: -233.027 Base-Backbone interact. energy: -1.141 local terms energy: -262.019119 where: bonds (distance) C4'-P energy: -51.582 bonds (distance) P-C4' energy: -49.850 flat angles C4'-P-C4' energy: -59.547 flat angles P-C4'-P energy: -41.210 tors. eta vs tors. theta energy: -59.831 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -944.574565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.574565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.774565 (E_RNA) where: Base-Base interactions energy: -565.680 where: short stacking energy: -238.695 Base-Backbone interact. energy: -0.561 local terms energy: -241.534143 where: bonds (distance) C4'-P energy: -38.572 bonds (distance) P-C4' energy: -42.924 flat angles C4'-P-C4' energy: -58.558 flat angles P-C4'-P energy: -36.479 tors. eta vs tors. theta energy: -65.002 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -857.105490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.105490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.505490 (E_RNA) where: Base-Base interactions energy: -513.944 where: short stacking energy: -224.918 Base-Backbone interact. energy: 0.632 local terms energy: -214.193670 where: bonds (distance) C4'-P energy: -41.642 bonds (distance) P-C4' energy: -37.642 flat angles C4'-P-C4' energy: -46.188 flat angles P-C4'-P energy: -24.138 tors. eta vs tors. theta energy: -64.584 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -846.640753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.640753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.040753 (E_RNA) where: Base-Base interactions energy: -475.577 where: short stacking energy: -205.139 Base-Backbone interact. energy: 2.947 local terms energy: -244.411104 where: bonds (distance) C4'-P energy: -45.862 bonds (distance) P-C4' energy: -47.963 flat angles C4'-P-C4' energy: -58.803 flat angles P-C4'-P energy: -44.245 tors. eta vs tors. theta energy: -47.539 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -747.948880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.948880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.948880 (E_RNA) where: Base-Base interactions energy: -413.820 where: short stacking energy: -164.526 Base-Backbone interact. energy: -1.292 local terms energy: -197.836995 where: bonds (distance) C4'-P energy: -49.583 bonds (distance) P-C4' energy: -49.306 flat angles C4'-P-C4' energy: -43.264 flat angles P-C4'-P energy: -22.088 tors. eta vs tors. theta energy: -33.597 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -673.190560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.190560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.390560 (E_RNA) where: Base-Base interactions energy: -386.216 where: short stacking energy: -160.287 Base-Backbone interact. energy: -1.156 local terms energy: -158.018381 where: bonds (distance) C4'-P energy: -32.110 bonds (distance) P-C4' energy: -33.814 flat angles C4'-P-C4' energy: -40.598 flat angles P-C4'-P energy: -29.224 tors. eta vs tors. theta energy: -22.272 Dist. restrs. and SS energy: -127.800 (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: 196 Temperature: 0.900000 Total energy: -1075.713518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.713518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.913518 (E_RNA) where: Base-Base interactions energy: -643.704 where: short stacking energy: -290.011 Base-Backbone interact. energy: -0.627 local terms energy: -294.582137 where: bonds (distance) C4'-P energy: -54.256 bonds (distance) P-C4' energy: -53.155 flat angles C4'-P-C4' energy: -56.660 flat angles P-C4'-P energy: -44.662 tors. eta vs tors. theta energy: -85.849 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -1067.679877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.679877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.679877 (E_RNA) where: Base-Base interactions energy: -652.046 where: short stacking energy: -273.751 Base-Backbone interact. energy: -0.339 local terms energy: -280.295091 where: bonds (distance) C4'-P energy: -53.027 bonds (distance) P-C4' energy: -48.888 flat angles C4'-P-C4' energy: -57.753 flat angles P-C4'-P energy: -42.041 tors. eta vs tors. theta energy: -78.585 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -1059.353774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.353774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.353774 (E_RNA) where: Base-Base interactions energy: -636.799 where: short stacking energy: -290.388 Base-Backbone interact. energy: -1.251 local terms energy: -286.303013 where: bonds (distance) C4'-P energy: -49.263 bonds (distance) P-C4' energy: -55.682 flat angles C4'-P-C4' energy: -55.621 flat angles P-C4'-P energy: -40.050 tors. eta vs tors. theta energy: -85.687 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -1011.293279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.293279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.293279 (E_RNA) where: Base-Base interactions energy: -617.731 where: short stacking energy: -265.354 Base-Backbone interact. energy: 0.754 local terms energy: -259.315912 where: bonds (distance) C4'-P energy: -53.087 bonds (distance) P-C4' energy: -51.526 flat angles C4'-P-C4' energy: -44.956 flat angles P-C4'-P energy: -36.347 tors. eta vs tors. theta energy: -73.401 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -935.487582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.487582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.687582 (E_RNA) where: Base-Base interactions energy: -550.702 where: short stacking energy: -237.984 Base-Backbone interact. energy: -0.785 local terms energy: -247.201141 where: bonds (distance) C4'-P energy: -38.456 bonds (distance) P-C4' energy: -48.920 flat angles C4'-P-C4' energy: -55.579 flat angles P-C4'-P energy: -37.005 tors. eta vs tors. theta energy: -67.241 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -948.340211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.340211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.140211 (E_RNA) where: Base-Base interactions energy: -585.594 where: short stacking energy: -233.714 Base-Backbone interact. energy: -1.261 local terms energy: -228.285852 where: bonds (distance) C4'-P energy: -39.037 bonds (distance) P-C4' energy: -43.503 flat angles C4'-P-C4' energy: -58.000 flat angles P-C4'-P energy: -28.015 tors. eta vs tors. theta energy: -59.730 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -886.810222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.810222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.810222 (E_RNA) where: Base-Base interactions energy: -523.638 where: short stacking energy: -248.182 Base-Backbone interact. energy: 0.564 local terms energy: -228.736111 where: bonds (distance) C4'-P energy: -38.872 bonds (distance) P-C4' energy: -40.530 flat angles C4'-P-C4' energy: -46.906 flat angles P-C4'-P energy: -33.895 tors. eta vs tors. theta energy: -68.533 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -834.457101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.457101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.657101 (E_RNA) where: Base-Base interactions energy: -475.519 where: short stacking energy: -210.141 Base-Backbone interact. energy: -0.469 local terms energy: -221.668276 where: bonds (distance) C4'-P energy: -53.251 bonds (distance) P-C4' energy: -39.124 flat angles C4'-P-C4' energy: -44.705 flat angles P-C4'-P energy: -22.442 tors. eta vs tors. theta energy: -62.146 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -755.544529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.544529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.544529 (E_RNA) where: Base-Base interactions energy: -458.892 where: short stacking energy: -168.686 Base-Backbone interact. energy: 1.559 local terms energy: -163.211509 where: bonds (distance) C4'-P energy: -44.558 bonds (distance) P-C4' energy: -33.254 flat angles C4'-P-C4' energy: -41.385 flat angles P-C4'-P energy: -14.834 tors. eta vs tors. theta energy: -29.181 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -713.003612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.003612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.003612 (E_RNA) where: Base-Base interactions energy: -392.683 where: short stacking energy: -149.843 Base-Backbone interact. energy: 1.793 local terms energy: -187.114163 where: bonds (distance) C4'-P energy: -38.191 bonds (distance) P-C4' energy: -45.208 flat angles C4'-P-C4' energy: -46.255 flat angles P-C4'-P energy: -27.298 tors. eta vs tors. theta energy: -30.161 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -1090.380965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.380965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.580965 (E_RNA) where: Base-Base interactions energy: -657.419 where: short stacking energy: -293.114 Base-Backbone interact. energy: -1.166 local terms energy: -294.995588 where: bonds (distance) C4'-P energy: -57.629 bonds (distance) P-C4' energy: -59.273 flat angles C4'-P-C4' energy: -58.608 flat angles P-C4'-P energy: -39.886 tors. eta vs tors. theta energy: -79.598 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -1063.694851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.694851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.494851 (E_RNA) where: Base-Base interactions energy: -663.803 where: short stacking energy: -271.476 Base-Backbone interact. energy: -0.921 local terms energy: -265.770430 where: bonds (distance) C4'-P energy: -55.490 bonds (distance) P-C4' energy: -52.092 flat angles C4'-P-C4' energy: -58.371 flat angles P-C4'-P energy: -28.763 tors. eta vs tors. theta energy: -71.055 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -1051.228300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.228300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.228300 (E_RNA) where: Base-Base interactions energy: -637.665 where: short stacking energy: -278.276 Base-Backbone interact. energy: -0.082 local terms energy: -278.481804 where: bonds (distance) C4'-P energy: -45.252 bonds (distance) P-C4' energy: -49.769 flat angles C4'-P-C4' energy: -58.950 flat angles P-C4'-P energy: -38.042 tors. eta vs tors. theta energy: -86.469 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -951.434263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.434263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.434263 (E_RNA) where: Base-Base interactions energy: -565.202 where: short stacking energy: -252.838 Base-Backbone interact. energy: -0.227 local terms energy: -251.005064 where: bonds (distance) C4'-P energy: -36.336 bonds (distance) P-C4' energy: -51.251 flat angles C4'-P-C4' energy: -53.822 flat angles P-C4'-P energy: -36.464 tors. eta vs tors. theta energy: -73.132 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -1004.552038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.552038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.552038 (E_RNA) where: Base-Base interactions energy: -599.932 where: short stacking energy: -250.868 Base-Backbone interact. energy: -0.848 local terms energy: -268.771553 where: bonds (distance) C4'-P energy: -49.395 bonds (distance) P-C4' energy: -59.457 flat angles C4'-P-C4' energy: -56.006 flat angles P-C4'-P energy: -29.375 tors. eta vs tors. theta energy: -74.538 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -951.430834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.430834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.030834 (E_RNA) where: Base-Base interactions energy: -559.693 where: short stacking energy: -226.598 Base-Backbone interact. energy: -0.600 local terms energy: -259.737872 where: bonds (distance) C4'-P energy: -48.924 bonds (distance) P-C4' energy: -59.222 flat angles C4'-P-C4' energy: -52.865 flat angles P-C4'-P energy: -34.818 tors. eta vs tors. theta energy: -63.909 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -857.858007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.858007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.658007 (E_RNA) where: Base-Base interactions energy: -478.682 where: short stacking energy: -212.090 Base-Backbone interact. energy: -0.321 local terms energy: -245.654636 where: bonds (distance) C4'-P energy: -48.738 bonds (distance) P-C4' energy: -47.781 flat angles C4'-P-C4' energy: -51.830 flat angles P-C4'-P energy: -34.953 tors. eta vs tors. theta energy: -62.353 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -758.495309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.495309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.095309 (E_RNA) where: Base-Base interactions energy: -418.960 where: short stacking energy: -177.600 Base-Backbone interact. energy: 1.082 local terms energy: -209.216623 where: bonds (distance) C4'-P energy: -42.779 bonds (distance) P-C4' energy: -52.090 flat angles C4'-P-C4' energy: -51.964 flat angles P-C4'-P energy: -29.695 tors. eta vs tors. theta energy: -32.688 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -812.531693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.531693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.931693 (E_RNA) where: Base-Base interactions energy: -464.197 where: short stacking energy: -197.586 Base-Backbone interact. energy: 0.517 local terms energy: -219.251622 where: bonds (distance) C4'-P energy: -50.295 bonds (distance) P-C4' energy: -36.066 flat angles C4'-P-C4' energy: -45.774 flat angles P-C4'-P energy: -34.617 tors. eta vs tors. theta energy: -52.501 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -745.343875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.343875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.543875 (E_RNA) where: Base-Base interactions energy: -406.534 where: short stacking energy: -174.186 Base-Backbone interact. energy: -0.802 local terms energy: -201.207348 where: bonds (distance) C4'-P energy: -38.653 bonds (distance) P-C4' energy: -39.737 flat angles C4'-P-C4' energy: -50.178 flat angles P-C4'-P energy: -35.136 tors. eta vs tors. theta energy: -37.504 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -1084.006323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.006323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.206323 (E_RNA) where: Base-Base interactions energy: -651.009 where: short stacking energy: -280.670 Base-Backbone interact. energy: -0.379 local terms energy: -295.817885 where: bonds (distance) C4'-P energy: -54.182 bonds (distance) P-C4' energy: -50.685 flat angles C4'-P-C4' energy: -65.248 flat angles P-C4'-P energy: -43.814 tors. eta vs tors. theta energy: -81.888 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -1055.578125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.578125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.578125 (E_RNA) where: Base-Base interactions energy: -642.924 where: short stacking energy: -277.926 Base-Backbone interact. energy: -0.048 local terms energy: -277.606323 where: bonds (distance) C4'-P energy: -48.072 bonds (distance) P-C4' energy: -47.049 flat angles C4'-P-C4' energy: -61.304 flat angles P-C4'-P energy: -40.570 tors. eta vs tors. theta energy: -80.612 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -1054.642725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.642725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.242725 (E_RNA) where: Base-Base interactions energy: -634.797 where: short stacking energy: -280.290 Base-Backbone interact. energy: -0.500 local terms energy: -287.945921 where: bonds (distance) C4'-P energy: -52.468 bonds (distance) P-C4' energy: -56.291 flat angles C4'-P-C4' energy: -55.868 flat angles P-C4'-P energy: -42.094 tors. eta vs tors. theta energy: -81.225 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -984.011255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.011255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.011255 (E_RNA) where: Base-Base interactions energy: -601.942 where: short stacking energy: -259.888 Base-Backbone interact. energy: -0.864 local terms energy: -246.205558 where: bonds (distance) C4'-P energy: -41.882 bonds (distance) P-C4' energy: -41.612 flat angles C4'-P-C4' energy: -57.009 flat angles P-C4'-P energy: -36.167 tors. eta vs tors. theta energy: -69.535 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -963.808056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.808056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.008056 (E_RNA) where: Base-Base interactions energy: -567.261 where: short stacking energy: -227.158 Base-Backbone interact. energy: 0.447 local terms energy: -260.193950 where: bonds (distance) C4'-P energy: -46.695 bonds (distance) P-C4' energy: -49.793 flat angles C4'-P-C4' energy: -53.001 flat angles P-C4'-P energy: -34.906 tors. eta vs tors. theta energy: -75.798 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -980.478406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.478406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.878406 (E_RNA) where: Base-Base interactions energy: -602.400 where: short stacking energy: -233.592 Base-Backbone interact. energy: 2.502 local terms energy: -250.980378 where: bonds (distance) C4'-P energy: -47.485 bonds (distance) P-C4' energy: -47.370 flat angles C4'-P-C4' energy: -51.508 flat angles P-C4'-P energy: -38.626 tors. eta vs tors. theta energy: -65.991 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -852.086859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.086859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.086859 (E_RNA) where: Base-Base interactions energy: -496.118 where: short stacking energy: -203.003 Base-Backbone interact. energy: -0.557 local terms energy: -220.411198 where: bonds (distance) C4'-P energy: -37.413 bonds (distance) P-C4' energy: -45.083 flat angles C4'-P-C4' energy: -45.195 flat angles P-C4'-P energy: -32.969 tors. eta vs tors. theta energy: -59.750 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -754.194547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.194547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.194547 (E_RNA) where: Base-Base interactions energy: -431.247 where: short stacking energy: -163.735 Base-Backbone interact. energy: -1.012 local terms energy: -186.934930 where: bonds (distance) C4'-P energy: -44.433 bonds (distance) P-C4' energy: -44.317 flat angles C4'-P-C4' energy: -40.288 flat angles P-C4'-P energy: -25.336 tors. eta vs tors. theta energy: -32.561 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -748.331281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.331281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.531281 (E_RNA) where: Base-Base interactions energy: -418.867 where: short stacking energy: -172.651 Base-Backbone interact. energy: 0.822 local terms energy: -193.485481 where: bonds (distance) C4'-P energy: -40.845 bonds (distance) P-C4' energy: -42.570 flat angles C4'-P-C4' energy: -39.069 flat angles P-C4'-P energy: -33.840 tors. eta vs tors. theta energy: -37.162 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -802.902345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.902345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.902345 (E_RNA) where: Base-Base interactions energy: -456.733 where: short stacking energy: -203.616 Base-Backbone interact. energy: -0.540 local terms energy: -210.629364 where: bonds (distance) C4'-P energy: -32.086 bonds (distance) P-C4' energy: -39.020 flat angles C4'-P-C4' energy: -49.337 flat angles P-C4'-P energy: -34.334 tors. eta vs tors. theta energy: -55.853 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -1090.785274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.785274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.985274 (E_RNA) where: Base-Base interactions energy: -659.982 where: short stacking energy: -294.641 Base-Backbone interact. energy: -0.353 local terms energy: -293.649926 where: bonds (distance) C4'-P energy: -56.190 bonds (distance) P-C4' energy: -57.657 flat angles C4'-P-C4' energy: -53.138 flat angles P-C4'-P energy: -42.038 tors. eta vs tors. theta energy: -84.626 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -1075.255684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.255684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.455684 (E_RNA) where: Base-Base interactions energy: -645.389 where: short stacking energy: -276.495 Base-Backbone interact. energy: -1.534 local terms energy: -291.532413 where: bonds (distance) C4'-P energy: -52.134 bonds (distance) P-C4' energy: -49.499 flat angles C4'-P-C4' energy: -58.995 flat angles P-C4'-P energy: -46.402 tors. eta vs tors. theta energy: -84.502 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -1044.548774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.548774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.548774 (E_RNA) where: Base-Base interactions energy: -630.416 where: short stacking energy: -254.334 Base-Backbone interact. energy: -0.799 local terms energy: -278.334163 where: bonds (distance) C4'-P energy: -49.845 bonds (distance) P-C4' energy: -54.199 flat angles C4'-P-C4' energy: -55.066 flat angles P-C4'-P energy: -43.853 tors. eta vs tors. theta energy: -75.372 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -990.366246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.366246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.566246 (E_RNA) where: Base-Base interactions energy: -601.009 where: short stacking energy: -251.054 Base-Backbone interact. energy: 0.715 local terms energy: -253.271708 where: bonds (distance) C4'-P energy: -45.470 bonds (distance) P-C4' energy: -43.088 flat angles C4'-P-C4' energy: -56.444 flat angles P-C4'-P energy: -32.423 tors. eta vs tors. theta energy: -75.848 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -975.795432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.795432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.995432 (E_RNA) where: Base-Base interactions energy: -601.749 where: short stacking energy: -244.332 Base-Backbone interact. energy: -0.647 local terms energy: -236.599321 where: bonds (distance) C4'-P energy: -45.428 bonds (distance) P-C4' energy: -45.778 flat angles C4'-P-C4' energy: -47.622 flat angles P-C4'-P energy: -36.723 tors. eta vs tors. theta energy: -61.048 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -978.806249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.806249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.806249 (E_RNA) where: Base-Base interactions energy: -599.323 where: short stacking energy: -255.224 Base-Backbone interact. energy: -0.647 local terms energy: -243.836847 where: bonds (distance) C4'-P energy: -33.206 bonds (distance) P-C4' energy: -46.041 flat angles C4'-P-C4' energy: -51.381 flat angles P-C4'-P energy: -41.960 tors. eta vs tors. theta energy: -71.248 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -871.376719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.376719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.976719 (E_RNA) where: Base-Base interactions energy: -514.371 where: short stacking energy: -190.942 Base-Backbone interact. energy: -0.994 local terms energy: -224.611028 where: bonds (distance) C4'-P energy: -51.700 bonds (distance) P-C4' energy: -33.451 flat angles C4'-P-C4' energy: -56.232 flat angles P-C4'-P energy: -38.763 tors. eta vs tors. theta energy: -44.464 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -770.124576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.124576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.124576 (E_RNA) where: Base-Base interactions energy: -429.002 where: short stacking energy: -184.528 Base-Backbone interact. energy: -1.348 local terms energy: -204.774528 where: bonds (distance) C4'-P energy: -49.688 bonds (distance) P-C4' energy: -35.518 flat angles C4'-P-C4' energy: -46.012 flat angles P-C4'-P energy: -30.805 tors. eta vs tors. theta energy: -42.752 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -721.080866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.080866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.880866 (E_RNA) where: Base-Base interactions energy: -393.140 where: short stacking energy: -150.611 Base-Backbone interact. energy: 0.788 local terms energy: -195.529325 where: bonds (distance) C4'-P energy: -35.150 bonds (distance) P-C4' energy: -56.119 flat angles C4'-P-C4' energy: -38.480 flat angles P-C4'-P energy: -31.011 tors. eta vs tors. theta energy: -34.769 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -823.159341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.159341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.159341 (E_RNA) where: Base-Base interactions energy: -481.315 where: short stacking energy: -188.823 Base-Backbone interact. energy: -0.163 local terms energy: -206.681641 where: bonds (distance) C4'-P energy: -53.149 bonds (distance) P-C4' energy: -36.242 flat angles C4'-P-C4' energy: -48.096 flat angles P-C4'-P energy: -23.856 tors. eta vs tors. theta energy: -45.339 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -1089.057593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.057593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.457593 (E_RNA) where: Base-Base interactions energy: -674.806 where: short stacking energy: -303.134 Base-Backbone interact. energy: 0.517 local terms energy: -285.168277 where: bonds (distance) C4'-P energy: -57.308 bonds (distance) P-C4' energy: -53.480 flat angles C4'-P-C4' energy: -51.106 flat angles P-C4'-P energy: -37.462 tors. eta vs tors. theta energy: -85.813 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -1075.362077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.362077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.362077 (E_RNA) where: Base-Base interactions energy: -653.759 where: short stacking energy: -274.591 Base-Backbone interact. energy: -0.648 local terms energy: -285.955235 where: bonds (distance) C4'-P energy: -50.503 bonds (distance) P-C4' energy: -50.952 flat angles C4'-P-C4' energy: -56.310 flat angles P-C4'-P energy: -46.411 tors. eta vs tors. theta energy: -81.778 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -1046.576750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.576750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.776750 (E_RNA) where: Base-Base interactions energy: -626.773 where: short stacking energy: -262.242 Base-Backbone interact. energy: -0.246 local terms energy: -282.758357 where: bonds (distance) C4'-P energy: -50.911 bonds (distance) P-C4' energy: -53.093 flat angles C4'-P-C4' energy: -61.637 flat angles P-C4'-P energy: -44.561 tors. eta vs tors. theta energy: -72.556 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -987.719350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.719350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.719350 (E_RNA) where: Base-Base interactions energy: -576.735 where: short stacking energy: -253.388 Base-Backbone interact. energy: -1.590 local terms energy: -274.394594 where: bonds (distance) C4'-P energy: -47.640 bonds (distance) P-C4' energy: -51.227 flat angles C4'-P-C4' energy: -58.449 flat angles P-C4'-P energy: -39.655 tors. eta vs tors. theta energy: -77.423 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -1002.492697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.492697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.892697 (E_RNA) where: Base-Base interactions energy: -612.917 where: short stacking energy: -259.996 Base-Backbone interact. energy: -0.986 local terms energy: -258.989447 where: bonds (distance) C4'-P energy: -43.179 bonds (distance) P-C4' energy: -58.393 flat angles C4'-P-C4' energy: -55.531 flat angles P-C4'-P energy: -27.349 tors. eta vs tors. theta energy: -74.538 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -926.692518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.692518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.292518 (E_RNA) where: Base-Base interactions energy: -548.958 where: short stacking energy: -228.421 Base-Backbone interact. energy: -0.818 local terms energy: -245.516521 where: bonds (distance) C4'-P energy: -47.165 bonds (distance) P-C4' energy: -42.342 flat angles C4'-P-C4' energy: -59.631 flat angles P-C4'-P energy: -29.848 tors. eta vs tors. theta energy: -66.531 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -844.255351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.255351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.255351 (E_RNA) where: Base-Base interactions energy: -472.265 where: short stacking energy: -206.522 Base-Backbone interact. energy: -0.218 local terms energy: -236.772181 where: bonds (distance) C4'-P energy: -50.716 bonds (distance) P-C4' energy: -42.823 flat angles C4'-P-C4' energy: -54.927 flat angles P-C4'-P energy: -35.438 tors. eta vs tors. theta energy: -52.868 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -767.970216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.970216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.770216 (E_RNA) where: Base-Base interactions energy: -432.486 where: short stacking energy: -159.305 Base-Backbone interact. energy: -1.291 local terms energy: -200.993851 where: bonds (distance) C4'-P energy: -47.160 bonds (distance) P-C4' energy: -54.028 flat angles C4'-P-C4' energy: -40.958 flat angles P-C4'-P energy: -27.536 tors. eta vs tors. theta energy: -31.313 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -805.038536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.038536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.438536 (E_RNA) where: Base-Base interactions energy: -461.757 where: short stacking energy: -207.675 Base-Backbone interact. energy: 1.247 local terms energy: -214.927601 where: bonds (distance) C4'-P energy: -39.233 bonds (distance) P-C4' energy: -43.695 flat angles C4'-P-C4' energy: -45.046 flat angles P-C4'-P energy: -36.121 tors. eta vs tors. theta energy: -50.833 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -734.873867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.873867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.673867 (E_RNA) where: Base-Base interactions energy: -407.272 where: short stacking energy: -165.221 Base-Backbone interact. energy: -0.469 local terms energy: -193.933365 where: bonds (distance) C4'-P energy: -44.336 bonds (distance) P-C4' energy: -34.370 flat angles C4'-P-C4' energy: -53.778 flat angles P-C4'-P energy: -23.070 tors. eta vs tors. theta energy: -38.380 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -1097.314057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.314057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.314057 (E_RNA) where: Base-Base interactions energy: -673.781 where: short stacking energy: -292.968 Base-Backbone interact. energy: -0.097 local terms energy: -288.436032 where: bonds (distance) C4'-P energy: -53.296 bonds (distance) P-C4' energy: -56.783 flat angles C4'-P-C4' energy: -52.211 flat angles P-C4'-P energy: -37.901 tors. eta vs tors. theta energy: -88.245 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -1071.754468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.754468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.954468 (E_RNA) where: Base-Base interactions energy: -650.263 where: short stacking energy: -282.333 Base-Backbone interact. energy: 0.165 local terms energy: -284.856061 where: bonds (distance) C4'-P energy: -48.140 bonds (distance) P-C4' energy: -54.402 flat angles C4'-P-C4' energy: -62.986 flat angles P-C4'-P energy: -38.888 tors. eta vs tors. theta energy: -80.441 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -1027.148805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.148805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.148805 (E_RNA) where: Base-Base interactions energy: -625.785 where: short stacking energy: -264.578 Base-Backbone interact. energy: -0.458 local terms energy: -265.905334 where: bonds (distance) C4'-P energy: -48.520 bonds (distance) P-C4' energy: -46.140 flat angles C4'-P-C4' energy: -55.937 flat angles P-C4'-P energy: -36.855 tors. eta vs tors. theta energy: -78.453 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -1010.898605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.898605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.098605 (E_RNA) where: Base-Base interactions energy: -615.698 where: short stacking energy: -257.188 Base-Backbone interact. energy: -0.421 local terms energy: -257.979411 where: bonds (distance) C4'-P energy: -39.867 bonds (distance) P-C4' energy: -57.513 flat angles C4'-P-C4' energy: -55.022 flat angles P-C4'-P energy: -35.084 tors. eta vs tors. theta energy: -70.493 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -965.636171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.636171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.836171 (E_RNA) where: Base-Base interactions energy: -559.911 where: short stacking energy: -261.972 Base-Backbone interact. energy: -0.056 local terms energy: -268.868952 where: bonds (distance) C4'-P energy: -40.735 bonds (distance) P-C4' energy: -52.667 flat angles C4'-P-C4' energy: -55.817 flat angles P-C4'-P energy: -34.957 tors. eta vs tors. theta energy: -84.693 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -874.538409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.538409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.538409 (E_RNA) where: Base-Base interactions energy: -504.161 where: short stacking energy: -222.110 Base-Backbone interact. energy: 0.866 local terms energy: -236.242548 where: bonds (distance) C4'-P energy: -41.416 bonds (distance) P-C4' energy: -52.050 flat angles C4'-P-C4' energy: -46.661 flat angles P-C4'-P energy: -31.949 tors. eta vs tors. theta energy: -64.166 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -860.644534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.644534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.644534 (E_RNA) where: Base-Base interactions energy: -492.514 where: short stacking energy: -233.383 Base-Backbone interact. energy: -0.235 local terms energy: -232.895414 where: bonds (distance) C4'-P energy: -43.953 bonds (distance) P-C4' energy: -45.869 flat angles C4'-P-C4' energy: -45.822 flat angles P-C4'-P energy: -34.595 tors. eta vs tors. theta energy: -62.656 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -839.662081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.662081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.262081 (E_RNA) where: Base-Base interactions energy: -486.339 where: short stacking energy: -200.155 Base-Backbone interact. energy: 1.132 local terms energy: -223.054578 where: bonds (distance) C4'-P energy: -38.816 bonds (distance) P-C4' energy: -49.579 flat angles C4'-P-C4' energy: -42.600 flat angles P-C4'-P energy: -25.381 tors. eta vs tors. theta energy: -66.679 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -773.107134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.107134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.707134 (E_RNA) where: Base-Base interactions energy: -440.009 where: short stacking energy: -188.819 Base-Backbone interact. energy: -0.839 local terms energy: -200.858825 where: bonds (distance) C4'-P energy: -45.035 bonds (distance) P-C4' energy: -38.175 flat angles C4'-P-C4' energy: -51.824 flat angles P-C4'-P energy: -23.733 tors. eta vs tors. theta energy: -42.092 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -718.259920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.259920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.859920 (E_RNA) where: Base-Base interactions energy: -396.161 where: short stacking energy: -140.894 Base-Backbone interact. energy: -0.426 local terms energy: -190.272376 where: bonds (distance) C4'-P energy: -31.703 bonds (distance) P-C4' energy: -45.735 flat angles C4'-P-C4' energy: -46.196 flat angles P-C4'-P energy: -33.700 tors. eta vs tors. theta energy: -32.938 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -1103.577630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.577630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.377630 (E_RNA) where: Base-Base interactions energy: -679.855 where: short stacking energy: -277.765 Base-Backbone interact. energy: -0.333 local terms energy: -290.189661 where: bonds (distance) C4'-P energy: -51.255 bonds (distance) P-C4' energy: -57.027 flat angles C4'-P-C4' energy: -57.226 flat angles P-C4'-P energy: -39.329 tors. eta vs tors. theta energy: -85.353 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -1089.316777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.316777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.316777 (E_RNA) where: Base-Base interactions energy: -667.209 where: short stacking energy: -282.477 Base-Backbone interact. energy: -0.429 local terms energy: -286.679217 where: bonds (distance) C4'-P energy: -53.885 bonds (distance) P-C4' energy: -54.104 flat angles C4'-P-C4' energy: -62.455 flat angles P-C4'-P energy: -35.882 tors. eta vs tors. theta energy: -80.354 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -1026.658578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.658578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.858578 (E_RNA) where: Base-Base interactions energy: -622.103 where: short stacking energy: -260.657 Base-Backbone interact. energy: -0.252 local terms energy: -267.503023 where: bonds (distance) C4'-P energy: -39.708 bonds (distance) P-C4' energy: -57.691 flat angles C4'-P-C4' energy: -57.702 flat angles P-C4'-P energy: -34.988 tors. eta vs tors. theta energy: -77.415 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -998.921429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.921429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.921429 (E_RNA) where: Base-Base interactions energy: -604.076 where: short stacking energy: -260.912 Base-Backbone interact. energy: 0.498 local terms energy: -260.343672 where: bonds (distance) C4'-P energy: -45.331 bonds (distance) P-C4' energy: -45.112 flat angles C4'-P-C4' energy: -63.460 flat angles P-C4'-P energy: -28.459 tors. eta vs tors. theta energy: -77.982 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -975.778339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.778339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.578339 (E_RNA) where: Base-Base interactions energy: -571.222 where: short stacking energy: -250.077 Base-Backbone interact. energy: -0.633 local terms energy: -270.723345 where: bonds (distance) C4'-P energy: -53.646 bonds (distance) P-C4' energy: -41.467 flat angles C4'-P-C4' energy: -55.025 flat angles P-C4'-P energy: -40.701 tors. eta vs tors. theta energy: -79.884 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -872.366512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.366512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.166512 (E_RNA) where: Base-Base interactions energy: -503.104 where: short stacking energy: -222.253 Base-Backbone interact. energy: 0.474 local terms energy: -236.536624 where: bonds (distance) C4'-P energy: -42.723 bonds (distance) P-C4' energy: -53.243 flat angles C4'-P-C4' energy: -55.470 flat angles P-C4'-P energy: -28.171 tors. eta vs tors. theta energy: -56.930 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -842.097564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.097564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.097564 (E_RNA) where: Base-Base interactions energy: -471.842 where: short stacking energy: -201.277 Base-Backbone interact. energy: 1.069 local terms energy: -236.323951 where: bonds (distance) C4'-P energy: -47.539 bonds (distance) P-C4' energy: -43.389 flat angles C4'-P-C4' energy: -54.211 flat angles P-C4'-P energy: -33.496 tors. eta vs tors. theta energy: -57.688 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -822.878173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.878173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.078173 (E_RNA) where: Base-Base interactions energy: -487.327 where: short stacking energy: -208.619 Base-Backbone interact. energy: -1.017 local terms energy: -197.734367 where: bonds (distance) C4'-P energy: -28.078 bonds (distance) P-C4' energy: -32.812 flat angles C4'-P-C4' energy: -49.618 flat angles P-C4'-P energy: -29.228 tors. eta vs tors. theta energy: -57.998 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -761.260744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.260744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.060744 (E_RNA) where: Base-Base interactions energy: -437.837 where: short stacking energy: -186.549 Base-Backbone interact. energy: 1.534 local terms energy: -191.756998 where: bonds (distance) C4'-P energy: -33.989 bonds (distance) P-C4' energy: -36.647 flat angles C4'-P-C4' energy: -46.484 flat angles P-C4'-P energy: -24.166 tors. eta vs tors. theta energy: -50.473 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -733.442605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.442605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.442605 (E_RNA) where: Base-Base interactions energy: -413.451 where: short stacking energy: -162.465 Base-Backbone interact. energy: 0.145 local terms energy: -185.136592 where: bonds (distance) C4'-P energy: -40.508 bonds (distance) P-C4' energy: -53.760 flat angles C4'-P-C4' energy: -36.747 flat angles P-C4'-P energy: -25.438 tors. eta vs tors. theta energy: -28.684 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -1100.729200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.729200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.729200 (E_RNA) where: Base-Base interactions energy: -670.810 where: short stacking energy: -292.994 Base-Backbone interact. energy: -0.210 local terms energy: -294.709350 where: bonds (distance) C4'-P energy: -50.376 bonds (distance) P-C4' energy: -51.342 flat angles C4'-P-C4' energy: -59.760 flat angles P-C4'-P energy: -45.617 tors. eta vs tors. theta energy: -87.615 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -1070.958931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.958931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.158931 (E_RNA) where: Base-Base interactions energy: -650.465 where: short stacking energy: -275.152 Base-Backbone interact. energy: -0.390 local terms energy: -283.303725 where: bonds (distance) C4'-P energy: -57.163 bonds (distance) P-C4' energy: -46.551 flat angles C4'-P-C4' energy: -58.888 flat angles P-C4'-P energy: -41.912 tors. eta vs tors. theta energy: -78.790 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -1041.044410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.044410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.244410 (E_RNA) where: Base-Base interactions energy: -631.530 where: short stacking energy: -268.891 Base-Backbone interact. energy: 1.650 local terms energy: -274.364380 where: bonds (distance) C4'-P energy: -48.074 bonds (distance) P-C4' energy: -52.585 flat angles C4'-P-C4' energy: -63.553 flat angles P-C4'-P energy: -33.245 tors. eta vs tors. theta energy: -76.908 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -1014.716703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.716703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.716703 (E_RNA) where: Base-Base interactions energy: -625.015 where: short stacking energy: -260.674 Base-Backbone interact. energy: -1.508 local terms energy: -253.193157 where: bonds (distance) C4'-P energy: -45.734 bonds (distance) P-C4' energy: -49.230 flat angles C4'-P-C4' energy: -52.791 flat angles P-C4'-P energy: -38.335 tors. eta vs tors. theta energy: -67.103 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -946.568466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.568466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.768466 (E_RNA) where: Base-Base interactions energy: -555.250 where: short stacking energy: -238.881 Base-Backbone interact. energy: -0.062 local terms energy: -254.457112 where: bonds (distance) C4'-P energy: -39.708 bonds (distance) P-C4' energy: -58.727 flat angles C4'-P-C4' energy: -51.479 flat angles P-C4'-P energy: -33.347 tors. eta vs tors. theta energy: -71.196 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -857.995066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.995066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.795066 (E_RNA) where: Base-Base interactions energy: -483.214 where: short stacking energy: -216.179 Base-Backbone interact. energy: -1.702 local terms energy: -239.879097 where: bonds (distance) C4'-P energy: -46.999 bonds (distance) P-C4' energy: -43.429 flat angles C4'-P-C4' energy: -47.678 flat angles P-C4'-P energy: -38.420 tors. eta vs tors. theta energy: -63.353 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -862.207838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.207838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.807838 (E_RNA) where: Base-Base interactions energy: -494.915 where: short stacking energy: -224.649 Base-Backbone interact. energy: -1.346 local terms energy: -234.546710 where: bonds (distance) C4'-P energy: -47.481 bonds (distance) P-C4' energy: -48.980 flat angles C4'-P-C4' energy: -45.342 flat angles P-C4'-P energy: -29.752 tors. eta vs tors. theta energy: -62.992 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -832.577099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.577099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.177099 (E_RNA) where: Base-Base interactions energy: -478.184 where: short stacking energy: -214.629 Base-Backbone interact. energy: -0.987 local terms energy: -222.005689 where: bonds (distance) C4'-P energy: -46.786 bonds (distance) P-C4' energy: -36.318 flat angles C4'-P-C4' energy: -48.792 flat angles P-C4'-P energy: -36.606 tors. eta vs tors. theta energy: -53.503 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -751.548401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.548401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.348401 (E_RNA) where: Base-Base interactions energy: -427.185 where: short stacking energy: -186.607 Base-Backbone interact. energy: -1.034 local terms energy: -190.128707 where: bonds (distance) C4'-P energy: -33.183 bonds (distance) P-C4' energy: -42.387 flat angles C4'-P-C4' energy: -46.204 flat angles P-C4'-P energy: -18.641 tors. eta vs tors. theta energy: -49.714 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -746.853465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.853465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.653465 (E_RNA) where: Base-Base interactions energy: -419.702 where: short stacking energy: -167.978 Base-Backbone interact. energy: -1.143 local terms energy: -192.808779 where: bonds (distance) C4'-P energy: -43.135 bonds (distance) P-C4' energy: -46.507 flat angles C4'-P-C4' energy: -44.408 flat angles P-C4'-P energy: -31.508 tors. eta vs tors. theta energy: -27.250 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -1086.478291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.478291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.478291 (E_RNA) where: Base-Base interactions energy: -660.309 where: short stacking energy: -289.803 Base-Backbone interact. energy: 0.282 local terms energy: -291.451453 where: bonds (distance) C4'-P energy: -51.385 bonds (distance) P-C4' energy: -55.634 flat angles C4'-P-C4' energy: -58.719 flat angles P-C4'-P energy: -41.854 tors. eta vs tors. theta energy: -83.859 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -1082.985302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.985302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.985302 (E_RNA) where: Base-Base interactions energy: -654.983 where: short stacking energy: -277.469 Base-Backbone interact. energy: -1.526 local terms energy: -291.476688 where: bonds (distance) C4'-P energy: -51.462 bonds (distance) P-C4' energy: -55.153 flat angles C4'-P-C4' energy: -60.112 flat angles P-C4'-P energy: -40.267 tors. eta vs tors. theta energy: -84.483 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -1040.046830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.046830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.246830 (E_RNA) where: Base-Base interactions energy: -631.186 where: short stacking energy: -265.810 Base-Backbone interact. energy: -0.702 local terms energy: -271.358819 where: bonds (distance) C4'-P energy: -56.294 bonds (distance) P-C4' energy: -44.241 flat angles C4'-P-C4' energy: -51.870 flat angles P-C4'-P energy: -44.735 tors. eta vs tors. theta energy: -74.219 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -995.298606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.298606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.298606 (E_RNA) where: Base-Base interactions energy: -600.864 where: short stacking energy: -242.002 Base-Backbone interact. energy: -1.492 local terms energy: -257.942121 where: bonds (distance) C4'-P energy: -43.523 bonds (distance) P-C4' energy: -51.782 flat angles C4'-P-C4' energy: -52.713 flat angles P-C4'-P energy: -38.700 tors. eta vs tors. theta energy: -71.224 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -946.102533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.102533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.302533 (E_RNA) where: Base-Base interactions energy: -541.304 where: short stacking energy: -228.227 Base-Backbone interact. energy: -0.286 local terms energy: -267.712290 where: bonds (distance) C4'-P energy: -43.051 bonds (distance) P-C4' energy: -57.822 flat angles C4'-P-C4' energy: -50.494 flat angles P-C4'-P energy: -41.921 tors. eta vs tors. theta energy: -74.424 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -856.807627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.807627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.807627 (E_RNA) where: Base-Base interactions energy: -479.090 where: short stacking energy: -207.872 Base-Backbone interact. energy: -1.383 local terms energy: -241.334532 where: bonds (distance) C4'-P energy: -45.292 bonds (distance) P-C4' energy: -49.010 flat angles C4'-P-C4' energy: -60.918 flat angles P-C4'-P energy: -29.096 tors. eta vs tors. theta energy: -57.018 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -864.282767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.282767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.282767 (E_RNA) where: Base-Base interactions energy: -495.219 where: short stacking energy: -210.976 Base-Backbone interact. energy: -0.129 local terms energy: -233.935010 where: bonds (distance) C4'-P energy: -41.815 bonds (distance) P-C4' energy: -46.412 flat angles C4'-P-C4' energy: -44.829 flat angles P-C4'-P energy: -39.174 tors. eta vs tors. theta energy: -61.706 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -841.135943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.135943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.735943 (E_RNA) where: Base-Base interactions energy: -485.840 where: short stacking energy: -189.808 Base-Backbone interact. energy: -0.591 local terms energy: -223.305269 where: bonds (distance) C4'-P energy: -37.522 bonds (distance) P-C4' energy: -44.527 flat angles C4'-P-C4' energy: -54.430 flat angles P-C4'-P energy: -36.622 tors. eta vs tors. theta energy: -50.204 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -741.019768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.019768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.019768 (E_RNA) where: Base-Base interactions energy: -405.896 where: short stacking energy: -176.936 Base-Backbone interact. energy: -0.567 local terms energy: -208.556139 where: bonds (distance) C4'-P energy: -42.980 bonds (distance) P-C4' energy: -39.861 flat angles C4'-P-C4' energy: -54.257 flat angles P-C4'-P energy: -31.593 tors. eta vs tors. theta energy: -39.866 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -766.945545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.945545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.945545 (E_RNA) where: Base-Base interactions energy: -423.035 where: short stacking energy: -165.574 Base-Backbone interact. energy: 5.424 local terms energy: -214.334665 where: bonds (distance) C4'-P energy: -37.820 bonds (distance) P-C4' energy: -52.331 flat angles C4'-P-C4' energy: -44.414 flat angles P-C4'-P energy: -32.704 tors. eta vs tors. theta energy: -47.066 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -1101.714267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.714267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.714267 (E_RNA) where: Base-Base interactions energy: -670.695 where: short stacking energy: -297.139 Base-Backbone interact. energy: -0.245 local terms energy: -295.774215 where: bonds (distance) C4'-P energy: -49.577 bonds (distance) P-C4' energy: -59.022 flat angles C4'-P-C4' energy: -60.845 flat angles P-C4'-P energy: -41.712 tors. eta vs tors. theta energy: -84.619 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -1071.123479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.123479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.123479 (E_RNA) where: Base-Base interactions energy: -649.167 where: short stacking energy: -283.798 Base-Backbone interact. energy: -0.210 local terms energy: -286.746382 where: bonds (distance) C4'-P energy: -45.983 bonds (distance) P-C4' energy: -51.465 flat angles C4'-P-C4' energy: -61.612 flat angles P-C4'-P energy: -46.853 tors. eta vs tors. theta energy: -80.833 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -1059.746337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.746337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.946337 (E_RNA) where: Base-Base interactions energy: -636.128 where: short stacking energy: -259.794 Base-Backbone interact. energy: -0.980 local terms energy: -285.838160 where: bonds (distance) C4'-P energy: -48.692 bonds (distance) P-C4' energy: -56.769 flat angles C4'-P-C4' energy: -60.952 flat angles P-C4'-P energy: -41.419 tors. eta vs tors. theta energy: -78.006 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -1011.073057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.073057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.873057 (E_RNA) where: Base-Base interactions energy: -607.489 where: short stacking energy: -249.602 Base-Backbone interact. energy: -0.404 local terms energy: -269.979779 where: bonds (distance) C4'-P energy: -46.242 bonds (distance) P-C4' energy: -50.947 flat angles C4'-P-C4' energy: -55.909 flat angles P-C4'-P energy: -44.031 tors. eta vs tors. theta energy: -72.850 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -961.099701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.099701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.299701 (E_RNA) where: Base-Base interactions energy: -572.707 where: short stacking energy: -242.633 Base-Backbone interact. energy: -0.396 local terms energy: -251.196729 where: bonds (distance) C4'-P energy: -36.228 bonds (distance) P-C4' energy: -43.848 flat angles C4'-P-C4' energy: -53.005 flat angles P-C4'-P energy: -42.464 tors. eta vs tors. theta energy: -75.652 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -877.510715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.510715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.510715 (E_RNA) where: Base-Base interactions energy: -492.119 where: short stacking energy: -219.519 Base-Backbone interact. energy: -1.639 local terms energy: -248.752540 where: bonds (distance) C4'-P energy: -52.154 bonds (distance) P-C4' energy: -51.701 flat angles C4'-P-C4' energy: -49.932 flat angles P-C4'-P energy: -36.573 tors. eta vs tors. theta energy: -58.393 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -849.142925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.142925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.542925 (E_RNA) where: Base-Base interactions energy: -503.943 where: short stacking energy: -227.682 Base-Backbone interact. energy: -0.425 local terms energy: -215.174725 where: bonds (distance) C4'-P energy: -44.430 bonds (distance) P-C4' energy: -44.449 flat angles C4'-P-C4' energy: -51.444 flat angles P-C4'-P energy: -19.873 tors. eta vs tors. theta energy: -54.978 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -848.211950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.211950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.211950 (E_RNA) where: Base-Base interactions energy: -489.150 where: short stacking energy: -197.384 Base-Backbone interact. energy: -0.385 local terms energy: -223.676275 where: bonds (distance) C4'-P energy: -52.030 bonds (distance) P-C4' energy: -44.018 flat angles C4'-P-C4' energy: -45.226 flat angles P-C4'-P energy: -30.531 tors. eta vs tors. theta energy: -51.872 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -719.068300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.068300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.668300 (E_RNA) where: Base-Base interactions energy: -387.959 where: short stacking energy: -173.640 Base-Backbone interact. energy: -0.643 local terms energy: -208.066102 where: bonds (distance) C4'-P energy: -49.781 bonds (distance) P-C4' energy: -46.137 flat angles C4'-P-C4' energy: -46.009 flat angles P-C4'-P energy: -31.347 tors. eta vs tors. theta energy: -34.792 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: 10, replica: 2 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -738.239062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.239062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.039062 (E_RNA) where: Base-Base interactions energy: -411.785 where: short stacking energy: -166.889 Base-Backbone interact. energy: 0.721 local terms energy: -193.974878 where: bonds (distance) C4'-P energy: -51.572 bonds (distance) P-C4' energy: -50.244 flat angles C4'-P-C4' energy: -33.002 flat angles P-C4'-P energy: -22.026 tors. eta vs tors. theta energy: -37.131 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -1086.563233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.563233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.163233 (E_RNA) where: Base-Base interactions energy: -663.717 where: short stacking energy: -287.593 Base-Backbone interact. energy: -0.680 local terms energy: -290.766311 where: bonds (distance) C4'-P energy: -46.486 bonds (distance) P-C4' energy: -57.245 flat angles C4'-P-C4' energy: -58.610 flat angles P-C4'-P energy: -45.155 tors. eta vs tors. theta energy: -83.270 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -1068.885383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.885383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.085383 (E_RNA) where: Base-Base interactions energy: -652.581 where: short stacking energy: -283.052 Base-Backbone interact. energy: 0.042 local terms energy: -279.546259 where: bonds (distance) C4'-P energy: -57.354 bonds (distance) P-C4' energy: -47.728 flat angles C4'-P-C4' energy: -53.192 flat angles P-C4'-P energy: -41.102 tors. eta vs tors. theta energy: -80.170 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -1045.062759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.062759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.062759 (E_RNA) where: Base-Base interactions energy: -641.712 where: short stacking energy: -277.969 Base-Backbone interact. energy: -0.384 local terms energy: -267.966584 where: bonds (distance) C4'-P energy: -54.695 bonds (distance) P-C4' energy: -41.634 flat angles C4'-P-C4' energy: -52.723 flat angles P-C4'-P energy: -38.620 tors. eta vs tors. theta energy: -80.296 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -997.958422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.958422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.958422 (E_RNA) where: Base-Base interactions energy: -603.714 where: short stacking energy: -258.995 Base-Backbone interact. energy: -0.925 local terms energy: -258.319554 where: bonds (distance) C4'-P energy: -46.218 bonds (distance) P-C4' energy: -50.121 flat angles C4'-P-C4' energy: -51.509 flat angles P-C4'-P energy: -39.663 tors. eta vs tors. theta energy: -70.809 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -1012.787524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.787524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.787524 (E_RNA) where: Base-Base interactions energy: -601.471 where: short stacking energy: -255.935 Base-Backbone interact. energy: -0.147 local terms energy: -276.169709 where: bonds (distance) C4'-P energy: -44.146 bonds (distance) P-C4' energy: -52.180 flat angles C4'-P-C4' energy: -56.757 flat angles P-C4'-P energy: -43.754 tors. eta vs tors. theta energy: -79.332 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -853.194612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.194612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.194612 (E_RNA) where: Base-Base interactions energy: -481.958 where: short stacking energy: -213.628 Base-Backbone interact. energy: -0.143 local terms energy: -236.093562 where: bonds (distance) C4'-P energy: -50.912 bonds (distance) P-C4' energy: -33.708 flat angles C4'-P-C4' energy: -55.798 flat angles P-C4'-P energy: -34.069 tors. eta vs tors. theta energy: -61.607 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -875.362298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.362298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.362298 (E_RNA) where: Base-Base interactions energy: -517.045 where: short stacking energy: -209.746 Base-Backbone interact. energy: -0.649 local terms energy: -222.667957 where: bonds (distance) C4'-P energy: -45.599 bonds (distance) P-C4' energy: -48.087 flat angles C4'-P-C4' energy: -47.352 flat angles P-C4'-P energy: -27.689 tors. eta vs tors. theta energy: -53.940 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -846.455169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.455169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.655169 (E_RNA) where: Base-Base interactions energy: -474.369 where: short stacking energy: -214.382 Base-Backbone interact. energy: -0.408 local terms energy: -234.878859 where: bonds (distance) C4'-P energy: -39.103 bonds (distance) P-C4' energy: -55.422 flat angles C4'-P-C4' energy: -46.437 flat angles P-C4'-P energy: -36.757 tors. eta vs tors. theta energy: -57.160 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -764.865243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.865243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.665243 (E_RNA) where: Base-Base interactions energy: -418.165 where: short stacking energy: -163.859 Base-Backbone interact. energy: -1.029 local terms energy: -212.471780 where: bonds (distance) C4'-P energy: -43.701 bonds (distance) P-C4' energy: -55.134 flat angles C4'-P-C4' energy: -43.791 flat angles P-C4'-P energy: -30.979 tors. eta vs tors. theta energy: -38.867 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -706.408592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.408592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.608592 (E_RNA) where: Base-Base interactions energy: -388.011 where: short stacking energy: -157.238 Base-Backbone interact. energy: -0.854 local terms energy: -198.743583 where: bonds (distance) C4'-P energy: -38.801 bonds (distance) P-C4' energy: -56.481 flat angles C4'-P-C4' energy: -40.497 flat angles P-C4'-P energy: -35.040 tors. eta vs tors. theta energy: -27.924 Dist. restrs. and SS energy: -118.800 (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: 207 Temperature: 0.900000 Total energy: -1102.552359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.552359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.752359 (E_RNA) where: Base-Base interactions energy: -666.235 where: short stacking energy: -289.412 Base-Backbone interact. energy: 0.990 local terms energy: -300.507077 where: bonds (distance) C4'-P energy: -52.992 bonds (distance) P-C4' energy: -62.721 flat angles C4'-P-C4' energy: -59.717 flat angles P-C4'-P energy: -38.643 tors. eta vs tors. theta energy: -86.435 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -1065.173012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.173012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.373012 (E_RNA) where: Base-Base interactions energy: -644.365 where: short stacking energy: -283.245 Base-Backbone interact. energy: -0.203 local terms energy: -283.804551 where: bonds (distance) C4'-P energy: -54.970 bonds (distance) P-C4' energy: -50.593 flat angles C4'-P-C4' energy: -60.113 flat angles P-C4'-P energy: -34.222 tors. eta vs tors. theta energy: -83.906 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -1052.524160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.524160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.724160 (E_RNA) where: Base-Base interactions energy: -630.841 where: short stacking energy: -274.572 Base-Backbone interact. energy: -1.166 local terms energy: -283.717411 where: bonds (distance) C4'-P energy: -50.361 bonds (distance) P-C4' energy: -54.195 flat angles C4'-P-C4' energy: -58.993 flat angles P-C4'-P energy: -40.658 tors. eta vs tors. theta energy: -79.509 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -1023.840981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.840981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.040981 (E_RNA) where: Base-Base interactions energy: -621.926 where: short stacking energy: -262.742 Base-Backbone interact. energy: 0.106 local terms energy: -265.220980 where: bonds (distance) C4'-P energy: -50.232 bonds (distance) P-C4' energy: -45.648 flat angles C4'-P-C4' energy: -56.109 flat angles P-C4'-P energy: -40.529 tors. eta vs tors. theta energy: -72.703 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -979.385018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.385018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.385018 (E_RNA) where: Base-Base interactions energy: -613.306 where: short stacking energy: -262.738 Base-Backbone interact. energy: -0.812 local terms energy: -230.266397 where: bonds (distance) C4'-P energy: -32.332 bonds (distance) P-C4' energy: -51.105 flat angles C4'-P-C4' energy: -51.600 flat angles P-C4'-P energy: -25.337 tors. eta vs tors. theta energy: -69.893 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -928.348923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.348923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.348923 (E_RNA) where: Base-Base interactions energy: -545.353 where: short stacking energy: -241.638 Base-Backbone interact. energy: 2.818 local terms energy: -250.813673 where: bonds (distance) C4'-P energy: -49.052 bonds (distance) P-C4' energy: -53.989 flat angles C4'-P-C4' energy: -46.884 flat angles P-C4'-P energy: -32.014 tors. eta vs tors. theta energy: -68.874 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -852.404320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.404320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.404320 (E_RNA) where: Base-Base interactions energy: -479.361 where: short stacking energy: -218.501 Base-Backbone interact. energy: -0.081 local terms energy: -237.962637 where: bonds (distance) C4'-P energy: -46.211 bonds (distance) P-C4' energy: -35.295 flat angles C4'-P-C4' energy: -53.775 flat angles P-C4'-P energy: -32.847 tors. eta vs tors. theta energy: -69.834 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -848.226199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.226199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.226199 (E_RNA) where: Base-Base interactions energy: -477.477 where: short stacking energy: -205.198 Base-Backbone interact. energy: -0.324 local terms energy: -235.425523 where: bonds (distance) C4'-P energy: -46.273 bonds (distance) P-C4' energy: -45.931 flat angles C4'-P-C4' energy: -46.732 flat angles P-C4'-P energy: -35.022 tors. eta vs tors. theta energy: -61.468 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -732.507527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.507527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.107527 (E_RNA) where: Base-Base interactions energy: -395.203 where: short stacking energy: -167.169 Base-Backbone interact. energy: -1.184 local terms energy: -204.720711 where: bonds (distance) C4'-P energy: -53.369 bonds (distance) P-C4' energy: -36.993 flat angles C4'-P-C4' energy: -46.698 flat angles P-C4'-P energy: -34.334 tors. eta vs tors. theta energy: -33.327 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -722.776099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.776099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.576099 (E_RNA) where: Base-Base interactions energy: -410.813 where: short stacking energy: -172.819 Base-Backbone interact. energy: 0.966 local terms energy: -188.729223 where: bonds (distance) C4'-P energy: -37.720 bonds (distance) P-C4' energy: -44.618 flat angles C4'-P-C4' energy: -43.317 flat angles P-C4'-P energy: -25.783 tors. eta vs tors. theta energy: -37.291 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -1101.462142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.462142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.662142 (E_RNA) where: Base-Base interactions energy: -662.221 where: short stacking energy: -290.912 Base-Backbone interact. energy: -0.147 local terms energy: -302.294043 where: bonds (distance) C4'-P energy: -56.202 bonds (distance) P-C4' energy: -57.612 flat angles C4'-P-C4' energy: -57.646 flat angles P-C4'-P energy: -42.214 tors. eta vs tors. theta energy: -88.620 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -1056.014791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.014791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.014791 (E_RNA) where: Base-Base interactions energy: -650.596 where: short stacking energy: -281.499 Base-Backbone interact. energy: -0.641 local terms energy: -269.777740 where: bonds (distance) C4'-P energy: -45.108 bonds (distance) P-C4' energy: -41.708 flat angles C4'-P-C4' energy: -61.253 flat angles P-C4'-P energy: -41.152 tors. eta vs tors. theta energy: -80.556 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -1055.095252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.095252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.895252 (E_RNA) where: Base-Base interactions energy: -641.680 where: short stacking energy: -275.541 Base-Backbone interact. energy: 0.495 local terms energy: -280.710534 where: bonds (distance) C4'-P energy: -47.507 bonds (distance) P-C4' energy: -56.492 flat angles C4'-P-C4' energy: -56.658 flat angles P-C4'-P energy: -40.150 tors. eta vs tors. theta energy: -79.903 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -1045.814540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.814540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.014540 (E_RNA) where: Base-Base interactions energy: -632.649 where: short stacking energy: -280.018 Base-Backbone interact. energy: -0.280 local terms energy: -276.085670 where: bonds (distance) C4'-P energy: -43.234 bonds (distance) P-C4' energy: -52.657 flat angles C4'-P-C4' energy: -62.528 flat angles P-C4'-P energy: -33.226 tors. eta vs tors. theta energy: -84.440 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -1000.597824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.597824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.397824 (E_RNA) where: Base-Base interactions energy: -609.111 where: short stacking energy: -254.596 Base-Backbone interact. energy: -0.652 local terms energy: -257.635032 where: bonds (distance) C4'-P energy: -45.032 bonds (distance) P-C4' energy: -52.453 flat angles C4'-P-C4' energy: -58.105 flat angles P-C4'-P energy: -35.119 tors. eta vs tors. theta energy: -66.927 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -895.390552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.390552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.190552 (E_RNA) where: Base-Base interactions energy: -520.815 where: short stacking energy: -220.284 Base-Backbone interact. energy: -1.193 local terms energy: -240.183415 where: bonds (distance) C4'-P energy: -52.648 bonds (distance) P-C4' energy: -44.683 flat angles C4'-P-C4' energy: -47.105 flat angles P-C4'-P energy: -32.498 tors. eta vs tors. theta energy: -63.249 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -854.475088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.475088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.275088 (E_RNA) where: Base-Base interactions energy: -498.669 where: short stacking energy: -217.076 Base-Backbone interact. energy: 0.654 local terms energy: -223.260433 where: bonds (distance) C4'-P energy: -40.184 bonds (distance) P-C4' energy: -46.566 flat angles C4'-P-C4' energy: -44.591 flat angles P-C4'-P energy: -35.842 tors. eta vs tors. theta energy: -56.078 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -826.626670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.626670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.426670 (E_RNA) where: Base-Base interactions energy: -461.392 where: short stacking energy: -196.541 Base-Backbone interact. energy: -0.296 local terms energy: -231.738573 where: bonds (distance) C4'-P energy: -48.334 bonds (distance) P-C4' energy: -43.802 flat angles C4'-P-C4' energy: -50.506 flat angles P-C4'-P energy: -35.466 tors. eta vs tors. theta energy: -53.630 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -740.701571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.701571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.701571 (E_RNA) where: Base-Base interactions energy: -426.077 where: short stacking energy: -176.507 Base-Backbone interact. energy: 1.312 local terms energy: -180.937316 where: bonds (distance) C4'-P energy: -44.389 bonds (distance) P-C4' energy: -41.823 flat angles C4'-P-C4' energy: -35.854 flat angles P-C4'-P energy: -27.929 tors. eta vs tors. theta energy: -30.943 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -720.376735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.376735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.176735 (E_RNA) where: Base-Base interactions energy: -415.920 where: short stacking energy: -165.874 Base-Backbone interact. energy: 0.551 local terms energy: -180.807527 where: bonds (distance) C4'-P energy: -48.575 bonds (distance) P-C4' energy: -37.886 flat angles C4'-P-C4' energy: -36.573 flat angles P-C4'-P energy: -22.788 tors. eta vs tors. theta energy: -34.985 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -1106.565456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.565456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.765456 (E_RNA) where: Base-Base interactions energy: -678.175 where: short stacking energy: -287.457 Base-Backbone interact. energy: -0.037 local terms energy: -291.553484 where: bonds (distance) C4'-P energy: -55.403 bonds (distance) P-C4' energy: -50.490 flat angles C4'-P-C4' energy: -58.081 flat angles P-C4'-P energy: -44.649 tors. eta vs tors. theta energy: -82.930 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -1077.091803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.091803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.291803 (E_RNA) where: Base-Base interactions energy: -665.309 where: short stacking energy: -276.308 Base-Backbone interact. energy: -1.162 local terms energy: -273.821434 where: bonds (distance) C4'-P energy: -52.050 bonds (distance) P-C4' energy: -47.265 flat angles C4'-P-C4' energy: -53.064 flat angles P-C4'-P energy: -39.578 tors. eta vs tors. theta energy: -81.865 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -1053.720326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.720326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.720326 (E_RNA) where: Base-Base interactions energy: -642.378 where: short stacking energy: -269.064 Base-Backbone interact. energy: -0.428 local terms energy: -275.913526 where: bonds (distance) C4'-P energy: -48.532 bonds (distance) P-C4' energy: -52.491 flat angles C4'-P-C4' energy: -54.721 flat angles P-C4'-P energy: -43.122 tors. eta vs tors. theta energy: -77.049 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -1031.430271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.430271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.630271 (E_RNA) where: Base-Base interactions energy: -627.096 where: short stacking energy: -276.035 Base-Backbone interact. energy: 0.508 local terms energy: -268.043107 where: bonds (distance) C4'-P energy: -51.097 bonds (distance) P-C4' energy: -44.476 flat angles C4'-P-C4' energy: -50.980 flat angles P-C4'-P energy: -35.591 tors. eta vs tors. theta energy: -85.900 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -1019.169569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.169569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.969569 (E_RNA) where: Base-Base interactions energy: -600.877 where: short stacking energy: -256.292 Base-Backbone interact. energy: -0.936 local terms energy: -284.156696 where: bonds (distance) C4'-P energy: -56.423 bonds (distance) P-C4' energy: -50.457 flat angles C4'-P-C4' energy: -58.085 flat angles P-C4'-P energy: -41.376 tors. eta vs tors. theta energy: -77.815 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -864.139013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.139013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.139013 (E_RNA) where: Base-Base interactions energy: -491.836 where: short stacking energy: -211.024 Base-Backbone interact. energy: 0.546 local terms energy: -237.849269 where: bonds (distance) C4'-P energy: -48.086 bonds (distance) P-C4' energy: -48.278 flat angles C4'-P-C4' energy: -50.740 flat angles P-C4'-P energy: -35.588 tors. eta vs tors. theta energy: -55.158 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -858.236837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.236837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.436837 (E_RNA) where: Base-Base interactions energy: -486.949 where: short stacking energy: -216.847 Base-Backbone interact. energy: -0.520 local terms energy: -233.967692 where: bonds (distance) C4'-P energy: -51.560 bonds (distance) P-C4' energy: -55.690 flat angles C4'-P-C4' energy: -44.920 flat angles P-C4'-P energy: -25.388 tors. eta vs tors. theta energy: -56.409 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -827.153537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.153537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.153537 (E_RNA) where: Base-Base interactions energy: -449.721 where: short stacking energy: -190.185 Base-Backbone interact. energy: -2.326 local terms energy: -240.106632 where: bonds (distance) C4'-P energy: -46.296 bonds (distance) P-C4' energy: -53.099 flat angles C4'-P-C4' energy: -50.014 flat angles P-C4'-P energy: -40.928 tors. eta vs tors. theta energy: -49.769 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -741.800354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.800354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.800354 (E_RNA) where: Base-Base interactions energy: -409.795 where: short stacking energy: -162.650 Base-Backbone interact. energy: -2.320 local terms energy: -194.684962 where: bonds (distance) C4'-P energy: -34.117 bonds (distance) P-C4' energy: -48.035 flat angles C4'-P-C4' energy: -40.453 flat angles P-C4'-P energy: -37.047 tors. eta vs tors. theta energy: -35.033 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -713.722280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.722280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.522280 (E_RNA) where: Base-Base interactions energy: -392.244 where: short stacking energy: -168.363 Base-Backbone interact. energy: -1.863 local terms energy: -195.415049 where: bonds (distance) C4'-P energy: -49.181 bonds (distance) P-C4' energy: -39.978 flat angles C4'-P-C4' energy: -48.454 flat angles P-C4'-P energy: -28.228 tors. eta vs tors. theta energy: -29.575 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -1108.097165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.097165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.297165 (E_RNA) where: Base-Base interactions energy: -684.225 where: short stacking energy: -299.952 Base-Backbone interact. energy: -0.615 local terms energy: -286.457082 where: bonds (distance) C4'-P energy: -50.544 bonds (distance) P-C4' energy: -59.213 flat angles C4'-P-C4' energy: -50.686 flat angles P-C4'-P energy: -42.716 tors. eta vs tors. theta energy: -83.298 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -1085.907093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.907093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.107093 (E_RNA) where: Base-Base interactions energy: -664.659 where: short stacking energy: -280.814 Base-Backbone interact. energy: 0.141 local terms energy: -284.589485 where: bonds (distance) C4'-P energy: -42.518 bonds (distance) P-C4' energy: -50.848 flat angles C4'-P-C4' energy: -63.215 flat angles P-C4'-P energy: -42.896 tors. eta vs tors. theta energy: -85.113 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -1059.695149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.695149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.895149 (E_RNA) where: Base-Base interactions energy: -665.043 where: short stacking energy: -286.999 Base-Backbone interact. energy: -0.224 local terms energy: -257.627519 where: bonds (distance) C4'-P energy: -42.350 bonds (distance) P-C4' energy: -40.963 flat angles C4'-P-C4' energy: -52.508 flat angles P-C4'-P energy: -44.752 tors. eta vs tors. theta energy: -77.054 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -1027.275444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.275444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.275444 (E_RNA) where: Base-Base interactions energy: -621.872 where: short stacking energy: -274.284 Base-Backbone interact. energy: -0.266 local terms energy: -270.137493 where: bonds (distance) C4'-P energy: -38.615 bonds (distance) P-C4' energy: -50.233 flat angles C4'-P-C4' energy: -56.448 flat angles P-C4'-P energy: -37.225 tors. eta vs tors. theta energy: -87.616 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -989.448710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.448710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.448710 (E_RNA) where: Base-Base interactions energy: -584.878 where: short stacking energy: -246.341 Base-Backbone interact. energy: -0.963 local terms energy: -268.608422 where: bonds (distance) C4'-P energy: -43.230 bonds (distance) P-C4' energy: -51.551 flat angles C4'-P-C4' energy: -52.028 flat angles P-C4'-P energy: -46.816 tors. eta vs tors. theta energy: -74.984 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -872.942463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.942463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.742463 (E_RNA) where: Base-Base interactions energy: -492.693 where: short stacking energy: -225.347 Base-Backbone interact. energy: -0.305 local terms energy: -246.744468 where: bonds (distance) C4'-P energy: -46.436 bonds (distance) P-C4' energy: -50.697 flat angles C4'-P-C4' energy: -48.841 flat angles P-C4'-P energy: -35.799 tors. eta vs tors. theta energy: -64.972 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -920.210911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.210911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.210911 (E_RNA) where: Base-Base interactions energy: -547.286 where: short stacking energy: -234.562 Base-Backbone interact. energy: -2.083 local terms energy: -235.841851 where: bonds (distance) C4'-P energy: -47.106 bonds (distance) P-C4' energy: -36.799 flat angles C4'-P-C4' energy: -51.809 flat angles P-C4'-P energy: -31.377 tors. eta vs tors. theta energy: -68.752 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -818.639455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.639455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.839455 (E_RNA) where: Base-Base interactions energy: -480.743 where: short stacking energy: -187.635 Base-Backbone interact. energy: -0.726 local terms energy: -200.370265 where: bonds (distance) C4'-P energy: -40.651 bonds (distance) P-C4' energy: -42.725 flat angles C4'-P-C4' energy: -39.074 flat angles P-C4'-P energy: -31.558 tors. eta vs tors. theta energy: -46.363 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -758.919022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.919022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.919022 (E_RNA) where: Base-Base interactions energy: -426.747 where: short stacking energy: -179.611 Base-Backbone interact. energy: -0.805 local terms energy: -196.366556 where: bonds (distance) C4'-P energy: -48.161 bonds (distance) P-C4' energy: -41.503 flat angles C4'-P-C4' energy: -40.552 flat angles P-C4'-P energy: -24.996 tors. eta vs tors. theta energy: -41.155 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -714.863235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.863235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.063235 (E_RNA) where: Base-Base interactions energy: -383.608 where: short stacking energy: -151.315 Base-Backbone interact. energy: 0.068 local terms energy: -194.522795 where: bonds (distance) C4'-P energy: -42.813 bonds (distance) P-C4' energy: -46.772 flat angles C4'-P-C4' energy: -42.054 flat angles P-C4'-P energy: -28.999 tors. eta vs tors. theta energy: -33.884 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -1089.347631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.347631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.547631 (E_RNA) where: Base-Base interactions energy: -658.348 where: short stacking energy: -295.166 Base-Backbone interact. energy: -0.094 local terms energy: -294.105639 where: bonds (distance) C4'-P energy: -52.683 bonds (distance) P-C4' energy: -64.543 flat angles C4'-P-C4' energy: -56.422 flat angles P-C4'-P energy: -33.635 tors. eta vs tors. theta energy: -86.823 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -1086.739928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.739928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.339928 (E_RNA) where: Base-Base interactions energy: -671.824 where: short stacking energy: -279.066 Base-Backbone interact. energy: -0.739 local terms energy: -282.777364 where: bonds (distance) C4'-P energy: -45.652 bonds (distance) P-C4' energy: -55.291 flat angles C4'-P-C4' energy: -60.378 flat angles P-C4'-P energy: -34.878 tors. eta vs tors. theta energy: -86.577 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -1046.087365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.087365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.087365 (E_RNA) where: Base-Base interactions energy: -623.642 where: short stacking energy: -277.390 Base-Backbone interact. energy: 1.185 local terms energy: -288.630141 where: bonds (distance) C4'-P energy: -54.087 bonds (distance) P-C4' energy: -46.322 flat angles C4'-P-C4' energy: -65.554 flat angles P-C4'-P energy: -39.520 tors. eta vs tors. theta energy: -83.147 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -1022.381106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.381106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.581106 (E_RNA) where: Base-Base interactions energy: -629.920 where: short stacking energy: -249.883 Base-Backbone interact. energy: -0.990 local terms energy: -254.670740 where: bonds (distance) C4'-P energy: -57.076 bonds (distance) P-C4' energy: -41.362 flat angles C4'-P-C4' energy: -48.331 flat angles P-C4'-P energy: -35.002 tors. eta vs tors. theta energy: -72.899 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -1014.406426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.406426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.606426 (E_RNA) where: Base-Base interactions energy: -612.489 where: short stacking energy: -270.668 Base-Backbone interact. energy: -0.938 local terms energy: -264.179753 where: bonds (distance) C4'-P energy: -45.253 bonds (distance) P-C4' energy: -50.095 flat angles C4'-P-C4' energy: -53.630 flat angles P-C4'-P energy: -36.804 tors. eta vs tors. theta energy: -78.397 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -937.581033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.581033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.781033 (E_RNA) where: Base-Base interactions energy: -558.940 where: short stacking energy: -251.740 Base-Backbone interact. energy: -0.070 local terms energy: -241.770542 where: bonds (distance) C4'-P energy: -43.631 bonds (distance) P-C4' energy: -48.545 flat angles C4'-P-C4' energy: -50.808 flat angles P-C4'-P energy: -35.350 tors. eta vs tors. theta energy: -63.436 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -853.641313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.641313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.441313 (E_RNA) where: Base-Base interactions energy: -480.953 where: short stacking energy: -218.817 Base-Backbone interact. energy: -1.616 local terms energy: -246.872287 where: bonds (distance) C4'-P energy: -42.926 bonds (distance) P-C4' energy: -49.724 flat angles C4'-P-C4' energy: -51.013 flat angles P-C4'-P energy: -39.039 tors. eta vs tors. theta energy: -64.171 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -820.259012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.259012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.259012 (E_RNA) where: Base-Base interactions energy: -455.757 where: short stacking energy: -191.533 Base-Backbone interact. energy: -1.955 local terms energy: -227.547284 where: bonds (distance) C4'-P energy: -53.534 bonds (distance) P-C4' energy: -42.149 flat angles C4'-P-C4' energy: -45.740 flat angles P-C4'-P energy: -36.273 tors. eta vs tors. theta energy: -49.852 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -812.075226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.075226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.075226 (E_RNA) where: Base-Base interactions energy: -476.360 where: short stacking energy: -182.961 Base-Backbone interact. energy: 0.239 local terms energy: -200.954446 where: bonds (distance) C4'-P energy: -27.394 bonds (distance) P-C4' energy: -48.560 flat angles C4'-P-C4' energy: -49.496 flat angles P-C4'-P energy: -29.120 tors. eta vs tors. theta energy: -46.384 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -737.882406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.882406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.682406 (E_RNA) where: Base-Base interactions energy: -423.983 where: short stacking energy: -170.220 Base-Backbone interact. energy: 0.896 local terms energy: -181.595733 where: bonds (distance) C4'-P energy: -42.595 bonds (distance) P-C4' energy: -36.639 flat angles C4'-P-C4' energy: -40.789 flat angles P-C4'-P energy: -20.444 tors. eta vs tors. theta energy: -41.130 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -1106.689895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.689895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.889895 (E_RNA) where: Base-Base interactions energy: -672.776 where: short stacking energy: -284.410 Base-Backbone interact. energy: 1.587 local terms energy: -298.700810 where: bonds (distance) C4'-P energy: -53.908 bonds (distance) P-C4' energy: -61.450 flat angles C4'-P-C4' energy: -59.868 flat angles P-C4'-P energy: -41.967 tors. eta vs tors. theta energy: -81.507 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -1077.231677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.231677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.431677 (E_RNA) where: Base-Base interactions energy: -656.642 where: short stacking energy: -283.452 Base-Backbone interact. energy: -1.238 local terms energy: -282.551191 where: bonds (distance) C4'-P energy: -42.996 bonds (distance) P-C4' energy: -55.946 flat angles C4'-P-C4' energy: -65.916 flat angles P-C4'-P energy: -39.301 tors. eta vs tors. theta energy: -78.393 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -1010.188795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.188795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.388795 (E_RNA) where: Base-Base interactions energy: -614.490 where: short stacking energy: -258.212 Base-Backbone interact. energy: -1.036 local terms energy: -257.863057 where: bonds (distance) C4'-P energy: -53.696 bonds (distance) P-C4' energy: -39.627 flat angles C4'-P-C4' energy: -56.507 flat angles P-C4'-P energy: -37.666 tors. eta vs tors. theta energy: -70.366 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -1041.014625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.014625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.214625 (E_RNA) where: Base-Base interactions energy: -623.576 where: short stacking energy: -273.066 Base-Backbone interact. energy: -0.653 local terms energy: -279.985705 where: bonds (distance) C4'-P energy: -44.272 bonds (distance) P-C4' energy: -47.645 flat angles C4'-P-C4' energy: -62.332 flat angles P-C4'-P energy: -42.040 tors. eta vs tors. theta energy: -83.698 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -996.982592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.982592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.982592 (E_RNA) where: Base-Base interactions energy: -616.042 where: short stacking energy: -248.175 Base-Backbone interact. energy: -0.313 local terms energy: -245.627316 where: bonds (distance) C4'-P energy: -52.148 bonds (distance) P-C4' energy: -40.267 flat angles C4'-P-C4' energy: -50.787 flat angles P-C4'-P energy: -31.033 tors. eta vs tors. theta energy: -71.392 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -936.163488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.163488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.163488 (E_RNA) where: Base-Base interactions energy: -555.904 where: short stacking energy: -234.193 Base-Backbone interact. energy: -0.816 local terms energy: -244.442587 where: bonds (distance) C4'-P energy: -47.901 bonds (distance) P-C4' energy: -42.575 flat angles C4'-P-C4' energy: -49.202 flat angles P-C4'-P energy: -41.779 tors. eta vs tors. theta energy: -62.985 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -842.946469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.946469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.146469 (E_RNA) where: Base-Base interactions energy: -482.051 where: short stacking energy: -199.029 Base-Backbone interact. energy: 0.814 local terms energy: -224.909519 where: bonds (distance) C4'-P energy: -38.500 bonds (distance) P-C4' energy: -49.492 flat angles C4'-P-C4' energy: -45.943 flat angles P-C4'-P energy: -43.705 tors. eta vs tors. theta energy: -47.269 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -813.093437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.093437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.293437 (E_RNA) where: Base-Base interactions energy: -455.104 where: short stacking energy: -199.721 Base-Backbone interact. energy: -0.765 local terms energy: -220.423752 where: bonds (distance) C4'-P energy: -52.590 bonds (distance) P-C4' energy: -37.591 flat angles C4'-P-C4' energy: -56.595 flat angles P-C4'-P energy: -22.684 tors. eta vs tors. theta energy: -50.964 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -767.554012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.554012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.354012 (E_RNA) where: Base-Base interactions energy: -448.590 where: short stacking energy: -176.124 Base-Backbone interact. energy: -0.960 local terms energy: -184.804310 where: bonds (distance) C4'-P energy: -39.002 bonds (distance) P-C4' energy: -50.086 flat angles C4'-P-C4' energy: -34.934 flat angles P-C4'-P energy: -19.413 tors. eta vs tors. theta energy: -41.369 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -739.641298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.641298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.041298 (E_RNA) where: Base-Base interactions energy: -413.627 where: short stacking energy: -181.601 Base-Backbone interact. energy: 3.657 local terms energy: -200.071895 where: bonds (distance) C4'-P energy: -47.965 bonds (distance) P-C4' energy: -46.923 flat angles C4'-P-C4' energy: -37.556 flat angles P-C4'-P energy: -23.520 tors. eta vs tors. theta energy: -44.108 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -1099.067238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.067238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.267238 (E_RNA) where: Base-Base interactions energy: -660.456 where: short stacking energy: -293.929 Base-Backbone interact. energy: -0.990 local terms energy: -300.821623 where: bonds (distance) C4'-P energy: -54.286 bonds (distance) P-C4' energy: -49.379 flat angles C4'-P-C4' energy: -66.413 flat angles P-C4'-P energy: -39.412 tors. eta vs tors. theta energy: -91.332 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -1029.591612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.591612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.391612 (E_RNA) where: Base-Base interactions energy: -625.039 where: short stacking energy: -248.542 Base-Backbone interact. energy: -1.128 local terms energy: -270.225002 where: bonds (distance) C4'-P energy: -51.524 bonds (distance) P-C4' energy: -45.901 flat angles C4'-P-C4' energy: -58.849 flat angles P-C4'-P energy: -44.168 tors. eta vs tors. theta energy: -69.784 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -1057.626957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.626957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.626957 (E_RNA) where: Base-Base interactions energy: -647.394 where: short stacking energy: -284.502 Base-Backbone interact. energy: 1.803 local terms energy: -277.035813 where: bonds (distance) C4'-P energy: -52.690 bonds (distance) P-C4' energy: -56.304 flat angles C4'-P-C4' energy: -60.763 flat angles P-C4'-P energy: -29.132 tors. eta vs tors. theta energy: -78.147 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -1034.485858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.485858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.485858 (E_RNA) where: Base-Base interactions energy: -625.953 where: short stacking energy: -271.154 Base-Backbone interact. energy: -0.422 local terms energy: -273.110233 where: bonds (distance) C4'-P energy: -48.528 bonds (distance) P-C4' energy: -51.498 flat angles C4'-P-C4' energy: -57.706 flat angles P-C4'-P energy: -30.876 tors. eta vs tors. theta energy: -84.502 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -999.995942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.995942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.795942 (E_RNA) where: Base-Base interactions energy: -586.575 where: short stacking energy: -243.242 Base-Backbone interact. energy: -0.268 local terms energy: -279.953365 where: bonds (distance) C4'-P energy: -45.113 bonds (distance) P-C4' energy: -58.350 flat angles C4'-P-C4' energy: -63.379 flat angles P-C4'-P energy: -35.403 tors. eta vs tors. theta energy: -77.707 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -928.411286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.411286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.411286 (E_RNA) where: Base-Base interactions energy: -548.879 where: short stacking energy: -246.335 Base-Backbone interact. energy: 1.643 local terms energy: -246.175345 where: bonds (distance) C4'-P energy: -50.773 bonds (distance) P-C4' energy: -41.025 flat angles C4'-P-C4' energy: -52.463 flat angles P-C4'-P energy: -30.069 tors. eta vs tors. theta energy: -71.846 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -823.869305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.869305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.469305 (E_RNA) where: Base-Base interactions energy: -466.981 where: short stacking energy: -202.877 Base-Backbone interact. energy: -0.869 local terms energy: -224.619553 where: bonds (distance) C4'-P energy: -53.696 bonds (distance) P-C4' energy: -44.077 flat angles C4'-P-C4' energy: -55.894 flat angles P-C4'-P energy: -24.989 tors. eta vs tors. theta energy: -45.962 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -813.491914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.491914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.491914 (E_RNA) where: Base-Base interactions energy: -451.057 where: short stacking energy: -195.112 Base-Backbone interact. energy: -1.848 local terms energy: -225.587048 where: bonds (distance) C4'-P energy: -48.092 bonds (distance) P-C4' energy: -42.348 flat angles C4'-P-C4' energy: -54.820 flat angles P-C4'-P energy: -25.933 tors. eta vs tors. theta energy: -54.394 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -761.580829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.580829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.580829 (E_RNA) where: Base-Base interactions energy: -441.812 where: short stacking energy: -171.266 Base-Backbone interact. energy: -1.743 local terms energy: -183.026174 where: bonds (distance) C4'-P energy: -28.417 bonds (distance) P-C4' energy: -44.828 flat angles C4'-P-C4' energy: -52.286 flat angles P-C4'-P energy: -21.342 tors. eta vs tors. theta energy: -36.152 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -706.807724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.807724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.207724 (E_RNA) where: Base-Base interactions energy: -396.495 where: short stacking energy: -154.571 Base-Backbone interact. energy: -0.586 local terms energy: -189.126792 where: bonds (distance) C4'-P energy: -26.454 bonds (distance) P-C4' energy: -45.498 flat angles C4'-P-C4' energy: -48.759 flat angles P-C4'-P energy: -33.354 tors. eta vs tors. theta energy: -35.062 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: 1, replica: 9 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -1080.256251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.256251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.256251 (E_RNA) where: Base-Base interactions energy: -650.150 where: short stacking energy: -285.457 Base-Backbone interact. energy: -0.306 local terms energy: -294.799376 where: bonds (distance) C4'-P energy: -53.302 bonds (distance) P-C4' energy: -59.611 flat angles C4'-P-C4' energy: -60.778 flat angles P-C4'-P energy: -37.583 tors. eta vs tors. theta energy: -83.526 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -1034.537300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.537300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.337300 (E_RNA) where: Base-Base interactions energy: -635.417 where: short stacking energy: -248.474 Base-Backbone interact. energy: 3.559 local terms energy: -269.479621 where: bonds (distance) C4'-P energy: -47.931 bonds (distance) P-C4' energy: -51.294 flat angles C4'-P-C4' energy: -60.570 flat angles P-C4'-P energy: -42.520 tors. eta vs tors. theta energy: -67.165 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -1048.957619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.957619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.957619 (E_RNA) where: Base-Base interactions energy: -630.784 where: short stacking energy: -271.625 Base-Backbone interact. energy: -0.635 local terms energy: -282.538485 where: bonds (distance) C4'-P energy: -47.138 bonds (distance) P-C4' energy: -56.502 flat angles C4'-P-C4' energy: -57.788 flat angles P-C4'-P energy: -38.706 tors. eta vs tors. theta energy: -82.405 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -1032.430160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.430160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.630160 (E_RNA) where: Base-Base interactions energy: -630.402 where: short stacking energy: -256.328 Base-Backbone interact. energy: -0.412 local terms energy: -264.815733 where: bonds (distance) C4'-P energy: -46.034 bonds (distance) P-C4' energy: -43.184 flat angles C4'-P-C4' energy: -61.664 flat angles P-C4'-P energy: -37.450 tors. eta vs tors. theta energy: -76.483 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -997.000428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.000428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.200428 (E_RNA) where: Base-Base interactions energy: -618.707 where: short stacking energy: -252.789 Base-Backbone interact. energy: -0.387 local terms energy: -241.106842 where: bonds (distance) C4'-P energy: -44.209 bonds (distance) P-C4' energy: -50.309 flat angles C4'-P-C4' energy: -49.726 flat angles P-C4'-P energy: -20.647 tors. eta vs tors. theta energy: -76.216 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -895.928458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.928458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.728458 (E_RNA) where: Base-Base interactions energy: -510.543 where: short stacking energy: -215.784 Base-Backbone interact. energy: -0.218 local terms energy: -251.966839 where: bonds (distance) C4'-P energy: -45.112 bonds (distance) P-C4' energy: -48.691 flat angles C4'-P-C4' energy: -61.499 flat angles P-C4'-P energy: -33.381 tors. eta vs tors. theta energy: -63.284 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -862.216109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.216109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.216109 (E_RNA) where: Base-Base interactions energy: -484.374 where: short stacking energy: -201.445 Base-Backbone interact. energy: -1.139 local terms energy: -241.702324 where: bonds (distance) C4'-P energy: -52.465 bonds (distance) P-C4' energy: -50.249 flat angles C4'-P-C4' energy: -52.095 flat angles P-C4'-P energy: -25.417 tors. eta vs tors. theta energy: -61.477 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -807.438683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.438683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.238683 (E_RNA) where: Base-Base interactions energy: -453.122 where: short stacking energy: -191.130 Base-Backbone interact. energy: 1.143 local terms energy: -222.259462 where: bonds (distance) C4'-P energy: -55.283 bonds (distance) P-C4' energy: -36.444 flat angles C4'-P-C4' energy: -46.694 flat angles P-C4'-P energy: -35.088 tors. eta vs tors. theta energy: -48.750 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -774.988401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.988401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.788401 (E_RNA) where: Base-Base interactions energy: -451.106 where: short stacking energy: -176.927 Base-Backbone interact. energy: -2.783 local terms energy: -187.899662 where: bonds (distance) C4'-P energy: -37.293 bonds (distance) P-C4' energy: -39.969 flat angles C4'-P-C4' energy: -42.552 flat angles P-C4'-P energy: -29.395 tors. eta vs tors. theta energy: -38.690 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -704.311190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.311190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.311190 (E_RNA) where: Base-Base interactions energy: -389.758 where: short stacking energy: -166.280 Base-Backbone interact. energy: 0.662 local terms energy: -189.215674 where: bonds (distance) C4'-P energy: -39.298 bonds (distance) P-C4' energy: -43.160 flat angles C4'-P-C4' energy: -41.446 flat angles P-C4'-P energy: -26.842 tors. eta vs tors. theta energy: -38.470 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -1076.958895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.958895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.158895 (E_RNA) where: Base-Base interactions energy: -644.315 where: short stacking energy: -278.632 Base-Backbone interact. energy: -0.713 local terms energy: -295.131443 where: bonds (distance) C4'-P energy: -53.858 bonds (distance) P-C4' energy: -47.562 flat angles C4'-P-C4' energy: -62.934 flat angles P-C4'-P energy: -43.206 tors. eta vs tors. theta energy: -87.572 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -1062.400923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.400923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.400923 (E_RNA) where: Base-Base interactions energy: -642.549 where: short stacking energy: -285.375 Base-Backbone interact. energy: 0.857 local terms energy: -285.708489 where: bonds (distance) C4'-P energy: -53.077 bonds (distance) P-C4' energy: -58.338 flat angles C4'-P-C4' energy: -53.960 flat angles P-C4'-P energy: -37.209 tors. eta vs tors. theta energy: -83.125 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -1020.991679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.991679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.191679 (E_RNA) where: Base-Base interactions energy: -614.437 where: short stacking energy: -254.082 Base-Backbone interact. energy: 0.050 local terms energy: -269.805392 where: bonds (distance) C4'-P energy: -43.626 bonds (distance) P-C4' energy: -54.669 flat angles C4'-P-C4' energy: -58.799 flat angles P-C4'-P energy: -41.624 tors. eta vs tors. theta energy: -71.088 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -1028.744732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.744732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.744732 (E_RNA) where: Base-Base interactions energy: -628.103 where: short stacking energy: -269.500 Base-Backbone interact. energy: 0.758 local terms energy: -266.399906 where: bonds (distance) C4'-P energy: -38.701 bonds (distance) P-C4' energy: -53.051 flat angles C4'-P-C4' energy: -58.115 flat angles P-C4'-P energy: -34.471 tors. eta vs tors. theta energy: -82.061 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -1028.082546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.082546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.082546 (E_RNA) where: Base-Base interactions energy: -622.248 where: short stacking energy: -265.149 Base-Backbone interact. energy: 0.942 local terms energy: -271.776828 where: bonds (distance) C4'-P energy: -49.041 bonds (distance) P-C4' energy: -50.464 flat angles C4'-P-C4' energy: -58.626 flat angles P-C4'-P energy: -35.772 tors. eta vs tors. theta energy: -77.874 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -894.699837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.699837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.699837 (E_RNA) where: Base-Base interactions energy: -509.916 where: short stacking energy: -227.924 Base-Backbone interact. energy: -0.699 local terms energy: -249.084901 where: bonds (distance) C4'-P energy: -48.938 bonds (distance) P-C4' energy: -48.369 flat angles C4'-P-C4' energy: -51.247 flat angles P-C4'-P energy: -41.101 tors. eta vs tors. theta energy: -59.430 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -837.416094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.416094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.416094 (E_RNA) where: Base-Base interactions energy: -474.791 where: short stacking energy: -205.992 Base-Backbone interact. energy: -0.255 local terms energy: -227.369615 where: bonds (distance) C4'-P energy: -43.253 bonds (distance) P-C4' energy: -51.291 flat angles C4'-P-C4' energy: -53.407 flat angles P-C4'-P energy: -32.068 tors. eta vs tors. theta energy: -47.351 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -818.739419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.739419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.939419 (E_RNA) where: Base-Base interactions energy: -473.806 where: short stacking energy: -191.932 Base-Backbone interact. energy: -0.818 local terms energy: -216.315839 where: bonds (distance) C4'-P energy: -49.216 bonds (distance) P-C4' energy: -39.412 flat angles C4'-P-C4' energy: -49.629 flat angles P-C4'-P energy: -43.775 tors. eta vs tors. theta energy: -34.284 Dist. restrs. and SS energy: -127.800 (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: 215 Temperature: 1.300000 Total energy: -778.721559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.721559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.921559 (E_RNA) where: Base-Base interactions energy: -439.221 where: short stacking energy: -194.582 Base-Backbone interact. energy: -1.211 local terms energy: -201.489260 where: bonds (distance) C4'-P energy: -43.546 bonds (distance) P-C4' energy: -41.700 flat angles C4'-P-C4' energy: -44.394 flat angles P-C4'-P energy: -30.444 tors. eta vs tors. theta energy: -41.405 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -712.767230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.767230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.767230 (E_RNA) where: Base-Base interactions energy: -392.857 where: short stacking energy: -157.085 Base-Backbone interact. energy: 2.571 local terms energy: -196.480980 where: bonds (distance) C4'-P energy: -44.042 bonds (distance) P-C4' energy: -47.695 flat angles C4'-P-C4' energy: -45.708 flat angles P-C4'-P energy: -30.205 tors. eta vs tors. theta energy: -28.832 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -1094.481329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.481329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.681329 (E_RNA) where: Base-Base interactions energy: -670.452 where: short stacking energy: -293.894 Base-Backbone interact. energy: -0.065 local terms energy: -287.164421 where: bonds (distance) C4'-P energy: -47.109 bonds (distance) P-C4' energy: -49.847 flat angles C4'-P-C4' energy: -59.423 flat angles P-C4'-P energy: -48.400 tors. eta vs tors. theta energy: -82.385 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -1063.662184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.662184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.662184 (E_RNA) where: Base-Base interactions energy: -634.282 where: short stacking energy: -286.894 Base-Backbone interact. energy: -0.009 local terms energy: -294.371332 where: bonds (distance) C4'-P energy: -43.471 bonds (distance) P-C4' energy: -59.414 flat angles C4'-P-C4' energy: -59.247 flat angles P-C4'-P energy: -40.256 tors. eta vs tors. theta energy: -91.984 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -1047.634930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.634930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.234930 (E_RNA) where: Base-Base interactions energy: -637.143 where: short stacking energy: -262.790 Base-Backbone interact. energy: -0.304 local terms energy: -278.787847 where: bonds (distance) C4'-P energy: -52.375 bonds (distance) P-C4' energy: -55.944 flat angles C4'-P-C4' energy: -56.072 flat angles P-C4'-P energy: -34.370 tors. eta vs tors. theta energy: -80.027 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -1027.268025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.268025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.468025 (E_RNA) where: Base-Base interactions energy: -624.984 where: short stacking energy: -252.862 Base-Backbone interact. energy: -0.038 local terms energy: -265.446544 where: bonds (distance) C4'-P energy: -45.566 bonds (distance) P-C4' energy: -42.705 flat angles C4'-P-C4' energy: -59.306 flat angles P-C4'-P energy: -42.313 tors. eta vs tors. theta energy: -75.557 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -1010.409118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.409118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.609118 (E_RNA) where: Base-Base interactions energy: -601.979 where: short stacking energy: -253.870 Base-Backbone interact. energy: 1.741 local terms energy: -273.371081 where: bonds (distance) C4'-P energy: -48.416 bonds (distance) P-C4' energy: -55.039 flat angles C4'-P-C4' energy: -57.887 flat angles P-C4'-P energy: -39.075 tors. eta vs tors. theta energy: -72.956 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -940.631623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.631623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.631623 (E_RNA) where: Base-Base interactions energy: -566.915 where: short stacking energy: -230.840 Base-Backbone interact. energy: 0.745 local terms energy: -239.461673 where: bonds (distance) C4'-P energy: -46.641 bonds (distance) P-C4' energy: -43.179 flat angles C4'-P-C4' energy: -50.554 flat angles P-C4'-P energy: -38.009 tors. eta vs tors. theta energy: -61.078 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -855.474828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.474828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.674828 (E_RNA) where: Base-Base interactions energy: -472.946 where: short stacking energy: -206.573 Base-Backbone interact. energy: -0.350 local terms energy: -245.378650 where: bonds (distance) C4'-P energy: -49.633 bonds (distance) P-C4' energy: -49.184 flat angles C4'-P-C4' energy: -51.854 flat angles P-C4'-P energy: -34.782 tors. eta vs tors. theta energy: -59.926 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -764.640712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.640712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.240712 (E_RNA) where: Base-Base interactions energy: -441.754 where: short stacking energy: -187.008 Base-Backbone interact. energy: 1.105 local terms energy: -192.591096 where: bonds (distance) C4'-P energy: -37.053 bonds (distance) P-C4' energy: -52.146 flat angles C4'-P-C4' energy: -38.774 flat angles P-C4'-P energy: -21.295 tors. eta vs tors. theta energy: -43.324 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -751.196555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.196555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.996555 (E_RNA) where: Base-Base interactions energy: -423.532 where: short stacking energy: -172.361 Base-Backbone interact. energy: -1.613 local terms energy: -192.851924 where: bonds (distance) C4'-P energy: -37.849 bonds (distance) P-C4' energy: -38.733 flat angles C4'-P-C4' energy: -39.863 flat angles P-C4'-P energy: -27.901 tors. eta vs tors. theta energy: -48.507 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -743.142273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.142273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.942273 (E_RNA) where: Base-Base interactions energy: -415.449 where: short stacking energy: -179.652 Base-Backbone interact. energy: 0.633 local terms energy: -204.126950 where: bonds (distance) C4'-P energy: -39.520 bonds (distance) P-C4' energy: -42.308 flat angles C4'-P-C4' energy: -47.605 flat angles P-C4'-P energy: -32.783 tors. eta vs tors. theta energy: -41.911 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -1087.366703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.366703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.366703 (E_RNA) where: Base-Base interactions energy: -651.980 where: short stacking energy: -277.185 Base-Backbone interact. energy: -0.618 local terms energy: -299.768865 where: bonds (distance) C4'-P energy: -51.376 bonds (distance) P-C4' energy: -61.918 flat angles C4'-P-C4' energy: -60.568 flat angles P-C4'-P energy: -48.656 tors. eta vs tors. theta energy: -77.251 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -1062.650132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.650132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.850132 (E_RNA) where: Base-Base interactions energy: -642.502 where: short stacking energy: -284.128 Base-Backbone interact. energy: -0.186 local terms energy: -283.161811 where: bonds (distance) C4'-P energy: -44.996 bonds (distance) P-C4' energy: -48.627 flat angles C4'-P-C4' energy: -60.090 flat angles P-C4'-P energy: -43.771 tors. eta vs tors. theta energy: -85.678 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -1040.441947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.441947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.041947 (E_RNA) where: Base-Base interactions energy: -629.072 where: short stacking energy: -275.753 Base-Backbone interact. energy: -0.151 local terms energy: -279.819435 where: bonds (distance) C4'-P energy: -44.011 bonds (distance) P-C4' energy: -52.838 flat angles C4'-P-C4' energy: -57.046 flat angles P-C4'-P energy: -44.314 tors. eta vs tors. theta energy: -81.611 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -1065.737626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.737626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.937626 (E_RNA) where: Base-Base interactions energy: -671.366 where: short stacking energy: -268.111 Base-Backbone interact. energy: 3.081 local terms energy: -260.652285 where: bonds (distance) C4'-P energy: -50.661 bonds (distance) P-C4' energy: -51.753 flat angles C4'-P-C4' energy: -59.381 flat angles P-C4'-P energy: -28.676 tors. eta vs tors. theta energy: -70.182 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -1010.309576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.309576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.909576 (E_RNA) where: Base-Base interactions energy: -620.565 where: short stacking energy: -268.062 Base-Backbone interact. energy: -1.035 local terms energy: -257.309759 where: bonds (distance) C4'-P energy: -38.701 bonds (distance) P-C4' energy: -44.355 flat angles C4'-P-C4' energy: -53.336 flat angles P-C4'-P energy: -33.314 tors. eta vs tors. theta energy: -87.604 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -935.790523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.790523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.990523 (E_RNA) where: Base-Base interactions energy: -553.496 where: short stacking energy: -231.590 Base-Backbone interact. energy: -0.556 local terms energy: -244.938980 where: bonds (distance) C4'-P energy: -41.593 bonds (distance) P-C4' energy: -48.994 flat angles C4'-P-C4' energy: -50.358 flat angles P-C4'-P energy: -38.302 tors. eta vs tors. theta energy: -65.691 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -839.344977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.344977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.144977 (E_RNA) where: Base-Base interactions energy: -482.305 where: short stacking energy: -212.410 Base-Backbone interact. energy: -0.651 local terms energy: -223.188792 where: bonds (distance) C4'-P energy: -46.265 bonds (distance) P-C4' energy: -41.530 flat angles C4'-P-C4' energy: -47.855 flat angles P-C4'-P energy: -28.749 tors. eta vs tors. theta energy: -58.790 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -784.929022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.929022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.529022 (E_RNA) where: Base-Base interactions energy: -459.435 where: short stacking energy: -190.467 Base-Backbone interact. energy: 0.895 local terms energy: -194.989254 where: bonds (distance) C4'-P energy: -46.189 bonds (distance) P-C4' energy: -36.130 flat angles C4'-P-C4' energy: -39.120 flat angles P-C4'-P energy: -24.722 tors. eta vs tors. theta energy: -48.828 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -758.314366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.314366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.514366 (E_RNA) where: Base-Base interactions energy: -423.936 where: short stacking energy: -177.392 Base-Backbone interact. energy: 4.585 local terms energy: -211.164193 where: bonds (distance) C4'-P energy: -38.854 bonds (distance) P-C4' energy: -49.124 flat angles C4'-P-C4' energy: -53.732 flat angles P-C4'-P energy: -26.036 tors. eta vs tors. theta energy: -43.418 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -725.116339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.116339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.716339 (E_RNA) where: Base-Base interactions energy: -419.918 where: short stacking energy: -162.499 Base-Backbone interact. energy: -1.156 local terms energy: -172.642798 where: bonds (distance) C4'-P energy: -34.096 bonds (distance) P-C4' energy: -35.771 flat angles C4'-P-C4' energy: -38.759 flat angles P-C4'-P energy: -23.903 tors. eta vs tors. theta energy: -40.114 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -1094.830171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.830171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.030171 (E_RNA) where: Base-Base interactions energy: -655.709 where: short stacking energy: -291.370 Base-Backbone interact. energy: 0.343 local terms energy: -302.663764 where: bonds (distance) C4'-P energy: -50.092 bonds (distance) P-C4' energy: -57.666 flat angles C4'-P-C4' energy: -60.829 flat angles P-C4'-P energy: -46.762 tors. eta vs tors. theta energy: -87.315 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -1076.354683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.354683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.354683 (E_RNA) where: Base-Base interactions energy: -676.331 where: short stacking energy: -284.497 Base-Backbone interact. energy: 1.105 local terms energy: -266.129300 where: bonds (distance) C4'-P energy: -53.233 bonds (distance) P-C4' energy: -44.414 flat angles C4'-P-C4' energy: -57.223 flat angles P-C4'-P energy: -36.723 tors. eta vs tors. theta energy: -74.536 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -1059.450792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.450792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.450792 (E_RNA) where: Base-Base interactions energy: -674.127 where: short stacking energy: -271.063 Base-Backbone interact. energy: -1.386 local terms energy: -248.937069 where: bonds (distance) C4'-P energy: -46.270 bonds (distance) P-C4' energy: -58.692 flat angles C4'-P-C4' energy: -57.999 flat angles P-C4'-P energy: -19.632 tors. eta vs tors. theta energy: -66.345 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -1035.106068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.106068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.306068 (E_RNA) where: Base-Base interactions energy: -637.056 where: short stacking energy: -257.335 Base-Backbone interact. energy: -1.704 local terms energy: -259.546066 where: bonds (distance) C4'-P energy: -47.190 bonds (distance) P-C4' energy: -41.284 flat angles C4'-P-C4' energy: -58.929 flat angles P-C4'-P energy: -43.700 tors. eta vs tors. theta energy: -68.443 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -953.240419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.240419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.240419 (E_RNA) where: Base-Base interactions energy: -546.832 where: short stacking energy: -244.596 Base-Backbone interact. energy: -0.913 local terms energy: -270.495724 where: bonds (distance) C4'-P energy: -52.151 bonds (distance) P-C4' energy: -56.082 flat angles C4'-P-C4' energy: -60.203 flat angles P-C4'-P energy: -37.107 tors. eta vs tors. theta energy: -64.952 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -988.243555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.243555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.043555 (E_RNA) where: Base-Base interactions energy: -598.935 where: short stacking energy: -257.074 Base-Backbone interact. energy: -0.503 local terms energy: -255.605540 where: bonds (distance) C4'-P energy: -48.156 bonds (distance) P-C4' energy: -49.622 flat angles C4'-P-C4' energy: -59.870 flat angles P-C4'-P energy: -25.050 tors. eta vs tors. theta energy: -72.907 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -855.270246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.270246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.270246 (E_RNA) where: Base-Base interactions energy: -493.675 where: short stacking energy: -205.975 Base-Backbone interact. energy: -0.020 local terms energy: -226.575463 where: bonds (distance) C4'-P energy: -39.215 bonds (distance) P-C4' energy: -51.081 flat angles C4'-P-C4' energy: -50.680 flat angles P-C4'-P energy: -24.934 tors. eta vs tors. theta energy: -60.666 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -826.167667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.167667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.167667 (E_RNA) where: Base-Base interactions energy: -473.643 where: short stacking energy: -196.612 Base-Backbone interact. energy: -0.796 local terms energy: -216.728426 where: bonds (distance) C4'-P energy: -47.612 bonds (distance) P-C4' energy: -35.491 flat angles C4'-P-C4' energy: -46.450 flat angles P-C4'-P energy: -34.864 tors. eta vs tors. theta energy: -52.312 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -754.186716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.186716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.786716 (E_RNA) where: Base-Base interactions energy: -427.387 where: short stacking energy: -169.666 Base-Backbone interact. energy: -0.672 local terms energy: -194.727977 where: bonds (distance) C4'-P energy: -38.925 bonds (distance) P-C4' energy: -50.314 flat angles C4'-P-C4' energy: -37.542 flat angles P-C4'-P energy: -31.145 tors. eta vs tors. theta energy: -36.802 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -749.088871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.088871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.688871 (E_RNA) where: Base-Base interactions energy: -415.109 where: short stacking energy: -173.800 Base-Backbone interact. energy: -0.797 local terms energy: -201.782908 where: bonds (distance) C4'-P energy: -50.096 bonds (distance) P-C4' energy: -33.892 flat angles C4'-P-C4' energy: -57.052 flat angles P-C4'-P energy: -23.622 tors. eta vs tors. theta energy: -37.121 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -1087.439549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.439549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.639549 (E_RNA) where: Base-Base interactions energy: -646.870 where: short stacking energy: -281.728 Base-Backbone interact. energy: -0.417 local terms energy: -303.352576 where: bonds (distance) C4'-P energy: -55.051 bonds (distance) P-C4' energy: -57.058 flat angles C4'-P-C4' energy: -55.841 flat angles P-C4'-P energy: -43.897 tors. eta vs tors. theta energy: -91.504 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -1077.024856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.024856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.224856 (E_RNA) where: Base-Base interactions energy: -653.726 where: short stacking energy: -279.582 Base-Backbone interact. energy: -1.773 local terms energy: -284.725899 where: bonds (distance) C4'-P energy: -50.526 bonds (distance) P-C4' energy: -42.676 flat angles C4'-P-C4' energy: -61.736 flat angles P-C4'-P energy: -50.661 tors. eta vs tors. theta energy: -79.127 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -1067.653596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.653596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.853596 (E_RNA) where: Base-Base interactions energy: -657.361 where: short stacking energy: -268.729 Base-Backbone interact. energy: -0.055 local terms energy: -273.437843 where: bonds (distance) C4'-P energy: -49.469 bonds (distance) P-C4' energy: -46.648 flat angles C4'-P-C4' energy: -57.266 flat angles P-C4'-P energy: -43.314 tors. eta vs tors. theta energy: -76.742 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -1048.308964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.308964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.308964 (E_RNA) where: Base-Base interactions energy: -623.661 where: short stacking energy: -267.429 Base-Backbone interact. energy: -0.175 local terms energy: -289.473709 where: bonds (distance) C4'-P energy: -50.282 bonds (distance) P-C4' energy: -60.489 flat angles C4'-P-C4' energy: -55.454 flat angles P-C4'-P energy: -35.938 tors. eta vs tors. theta energy: -87.311 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -940.126216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.126216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.926216 (E_RNA) where: Base-Base interactions energy: -545.956 where: short stacking energy: -231.746 Base-Backbone interact. energy: 1.422 local terms energy: -262.391337 where: bonds (distance) C4'-P energy: -51.608 bonds (distance) P-C4' energy: -50.545 flat angles C4'-P-C4' energy: -48.753 flat angles P-C4'-P energy: -44.059 tors. eta vs tors. theta energy: -67.427 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -994.657701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.657701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.857701 (E_RNA) where: Base-Base interactions energy: -610.036 where: short stacking energy: -247.689 Base-Backbone interact. energy: -0.263 local terms energy: -247.559426 where: bonds (distance) C4'-P energy: -39.591 bonds (distance) P-C4' energy: -40.101 flat angles C4'-P-C4' energy: -52.841 flat angles P-C4'-P energy: -39.466 tors. eta vs tors. theta energy: -75.561 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -842.624494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.624494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.624494 (E_RNA) where: Base-Base interactions energy: -484.887 where: short stacking energy: -194.989 Base-Backbone interact. energy: -0.592 local terms energy: -222.145851 where: bonds (distance) C4'-P energy: -44.420 bonds (distance) P-C4' energy: -40.137 flat angles C4'-P-C4' energy: -48.336 flat angles P-C4'-P energy: -38.699 tors. eta vs tors. theta energy: -50.553 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -815.043251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.043251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.043251 (E_RNA) where: Base-Base interactions energy: -461.785 where: short stacking energy: -195.639 Base-Backbone interact. energy: -0.351 local terms energy: -217.907105 where: bonds (distance) C4'-P energy: -31.621 bonds (distance) P-C4' energy: -50.679 flat angles C4'-P-C4' energy: -58.166 flat angles P-C4'-P energy: -31.459 tors. eta vs tors. theta energy: -45.982 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -744.803171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.803171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.803171 (E_RNA) where: Base-Base interactions energy: -414.888 where: short stacking energy: -153.026 Base-Backbone interact. energy: 1.606 local terms energy: -196.521593 where: bonds (distance) C4'-P energy: -52.766 bonds (distance) P-C4' energy: -40.455 flat angles C4'-P-C4' energy: -41.647 flat angles P-C4'-P energy: -36.351 tors. eta vs tors. theta energy: -25.302 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -764.837411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.837411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.637411 (E_RNA) where: Base-Base interactions energy: -420.932 where: short stacking energy: -180.059 Base-Backbone interact. energy: -1.353 local terms energy: -209.352657 where: bonds (distance) C4'-P energy: -48.559 bonds (distance) P-C4' energy: -44.206 flat angles C4'-P-C4' energy: -50.956 flat angles P-C4'-P energy: -25.265 tors. eta vs tors. theta energy: -40.367 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -1091.936816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.936816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.936816 (E_RNA) where: Base-Base interactions energy: -664.309 where: short stacking energy: -284.529 Base-Backbone interact. energy: 2.602 local terms energy: -295.229515 where: bonds (distance) C4'-P energy: -49.978 bonds (distance) P-C4' energy: -56.274 flat angles C4'-P-C4' energy: -59.711 flat angles P-C4'-P energy: -43.016 tors. eta vs tors. theta energy: -86.251 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -1077.851021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.851021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.851021 (E_RNA) where: Base-Base interactions energy: -661.428 where: short stacking energy: -273.826 Base-Backbone interact. energy: -0.488 local terms energy: -280.935273 where: bonds (distance) C4'-P energy: -44.325 bonds (distance) P-C4' energy: -56.364 flat angles C4'-P-C4' energy: -58.490 flat angles P-C4'-P energy: -44.230 tors. eta vs tors. theta energy: -77.526 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -1059.121719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.121719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.321719 (E_RNA) where: Base-Base interactions energy: -656.201 where: short stacking energy: -267.721 Base-Backbone interact. energy: -0.714 local terms energy: -265.406857 where: bonds (distance) C4'-P energy: -49.552 bonds (distance) P-C4' energy: -46.743 flat angles C4'-P-C4' energy: -53.125 flat angles P-C4'-P energy: -46.356 tors. eta vs tors. theta energy: -69.631 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -1023.000080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.000080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.200080 (E_RNA) where: Base-Base interactions energy: -617.374 where: short stacking energy: -267.038 Base-Backbone interact. energy: -0.493 local terms energy: -268.332822 where: bonds (distance) C4'-P energy: -47.101 bonds (distance) P-C4' energy: -48.675 flat angles C4'-P-C4' energy: -55.107 flat angles P-C4'-P energy: -41.167 tors. eta vs tors. theta energy: -76.283 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -1002.448889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.448889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.648889 (E_RNA) where: Base-Base interactions energy: -589.790 where: short stacking energy: -256.456 Base-Backbone interact. energy: 2.334 local terms energy: -278.193567 where: bonds (distance) C4'-P energy: -49.195 bonds (distance) P-C4' energy: -53.736 flat angles C4'-P-C4' energy: -54.921 flat angles P-C4'-P energy: -37.868 tors. eta vs tors. theta energy: -82.473 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -939.998914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.998914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.998914 (E_RNA) where: Base-Base interactions energy: -558.415 where: short stacking energy: -242.210 Base-Backbone interact. energy: 0.309 local terms energy: -246.892977 where: bonds (distance) C4'-P energy: -39.263 bonds (distance) P-C4' energy: -43.335 flat angles C4'-P-C4' energy: -54.753 flat angles P-C4'-P energy: -41.379 tors. eta vs tors. theta energy: -68.163 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -818.861858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.861858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.861858 (E_RNA) where: Base-Base interactions energy: -454.469 where: short stacking energy: -195.818 Base-Backbone interact. energy: -0.364 local terms energy: -229.029674 where: bonds (distance) C4'-P energy: -45.367 bonds (distance) P-C4' energy: -47.005 flat angles C4'-P-C4' energy: -47.801 flat angles P-C4'-P energy: -37.794 tors. eta vs tors. theta energy: -51.062 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -830.006705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.006705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.206705 (E_RNA) where: Base-Base interactions energy: -474.815 where: short stacking energy: -189.274 Base-Backbone interact. energy: 1.715 local terms energy: -220.107163 where: bonds (distance) C4'-P energy: -45.761 bonds (distance) P-C4' energy: -44.186 flat angles C4'-P-C4' energy: -46.773 flat angles P-C4'-P energy: -33.342 tors. eta vs tors. theta energy: -50.046 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -780.123637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.123637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.123637 (E_RNA) where: Base-Base interactions energy: -430.522 where: short stacking energy: -189.148 Base-Backbone interact. energy: -0.743 local terms energy: -222.859310 where: bonds (distance) C4'-P energy: -40.561 bonds (distance) P-C4' energy: -46.669 flat angles C4'-P-C4' energy: -57.363 flat angles P-C4'-P energy: -24.674 tors. eta vs tors. theta energy: -53.593 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -758.146254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.146254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.146254 (E_RNA) where: Base-Base interactions energy: -424.409 where: short stacking energy: -175.724 Base-Backbone interact. energy: -1.927 local terms energy: -196.809964 where: bonds (distance) C4'-P energy: -39.579 bonds (distance) P-C4' energy: -35.856 flat angles C4'-P-C4' energy: -49.027 flat angles P-C4'-P energy: -29.053 tors. eta vs tors. theta energy: -43.294 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -1091.413253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.413253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.613253 (E_RNA) where: Base-Base interactions energy: -664.763 where: short stacking energy: -296.198 Base-Backbone interact. energy: -0.430 local terms energy: -289.419607 where: bonds (distance) C4'-P energy: -54.450 bonds (distance) P-C4' energy: -45.706 flat angles C4'-P-C4' energy: -63.784 flat angles P-C4'-P energy: -40.368 tors. eta vs tors. theta energy: -85.112 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -1089.502045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.502045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.702045 (E_RNA) where: Base-Base interactions energy: -666.704 where: short stacking energy: -288.982 Base-Backbone interact. energy: -0.670 local terms energy: -285.327902 where: bonds (distance) C4'-P energy: -50.038 bonds (distance) P-C4' energy: -55.885 flat angles C4'-P-C4' energy: -51.636 flat angles P-C4'-P energy: -41.361 tors. eta vs tors. theta energy: -86.407 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -1075.269361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.269361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.469361 (E_RNA) where: Base-Base interactions energy: -675.538 where: short stacking energy: -280.595 Base-Backbone interact. energy: 3.175 local terms energy: -266.106134 where: bonds (distance) C4'-P energy: -48.384 bonds (distance) P-C4' energy: -56.142 flat angles C4'-P-C4' energy: -56.624 flat angles P-C4'-P energy: -28.863 tors. eta vs tors. theta energy: -76.092 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -990.799524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.799524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.999524 (E_RNA) where: Base-Base interactions energy: -588.888 where: short stacking energy: -256.552 Base-Backbone interact. energy: 2.444 local terms energy: -267.555304 where: bonds (distance) C4'-P energy: -43.465 bonds (distance) P-C4' energy: -48.403 flat angles C4'-P-C4' energy: -58.610 flat angles P-C4'-P energy: -43.694 tors. eta vs tors. theta energy: -73.383 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -1000.063547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.063547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.263547 (E_RNA) where: Base-Base interactions energy: -611.925 where: short stacking energy: -243.636 Base-Backbone interact. energy: -1.382 local terms energy: -249.956522 where: bonds (distance) C4'-P energy: -47.303 bonds (distance) P-C4' energy: -48.712 flat angles C4'-P-C4' energy: -48.248 flat angles P-C4'-P energy: -31.416 tors. eta vs tors. theta energy: -74.278 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -937.658786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.658786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.858786 (E_RNA) where: Base-Base interactions energy: -558.794 where: short stacking energy: -234.292 Base-Backbone interact. energy: -0.466 local terms energy: -241.598621 where: bonds (distance) C4'-P energy: -42.418 bonds (distance) P-C4' energy: -48.637 flat angles C4'-P-C4' energy: -54.095 flat angles P-C4'-P energy: -34.543 tors. eta vs tors. theta energy: -61.905 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -838.011476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.011476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.811476 (E_RNA) where: Base-Base interactions energy: -473.722 where: short stacking energy: -213.164 Base-Backbone interact. energy: -0.476 local terms energy: -230.613463 where: bonds (distance) C4'-P energy: -42.790 bonds (distance) P-C4' energy: -50.079 flat angles C4'-P-C4' energy: -47.297 flat angles P-C4'-P energy: -31.916 tors. eta vs tors. theta energy: -58.532 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -826.350118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.350118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.350118 (E_RNA) where: Base-Base interactions energy: -481.591 where: short stacking energy: -206.844 Base-Backbone interact. energy: -0.363 local terms energy: -209.395847 where: bonds (distance) C4'-P energy: -42.972 bonds (distance) P-C4' energy: -46.947 flat angles C4'-P-C4' energy: -40.676 flat angles P-C4'-P energy: -30.667 tors. eta vs tors. theta energy: -48.134 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -770.314649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.314649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.514649 (E_RNA) where: Base-Base interactions energy: -441.288 where: short stacking energy: -185.141 Base-Backbone interact. energy: 1.490 local terms energy: -193.717004 where: bonds (distance) C4'-P energy: -32.321 bonds (distance) P-C4' energy: -42.391 flat angles C4'-P-C4' energy: -45.927 flat angles P-C4'-P energy: -34.675 tors. eta vs tors. theta energy: -38.403 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -745.119348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.119348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.119348 (E_RNA) where: Base-Base interactions energy: -428.763 where: short stacking energy: -186.150 Base-Backbone interact. energy: 3.775 local terms energy: -185.132003 where: bonds (distance) C4'-P energy: -46.244 bonds (distance) P-C4' energy: -32.685 flat angles C4'-P-C4' energy: -45.294 flat angles P-C4'-P energy: -22.237 tors. eta vs tors. theta energy: -38.672 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -1085.483140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.483140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.683140 (E_RNA) where: Base-Base interactions energy: -650.673 where: short stacking energy: -285.329 Base-Backbone interact. energy: -1.180 local terms energy: -296.829988 where: bonds (distance) C4'-P energy: -54.175 bonds (distance) P-C4' energy: -54.164 flat angles C4'-P-C4' energy: -58.105 flat angles P-C4'-P energy: -43.519 tors. eta vs tors. theta energy: -86.867 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -1080.749801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.749801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.949801 (E_RNA) where: Base-Base interactions energy: -659.486 where: short stacking energy: -281.441 Base-Backbone interact. energy: -0.655 local terms energy: -283.808722 where: bonds (distance) C4'-P energy: -45.096 bonds (distance) P-C4' energy: -49.623 flat angles C4'-P-C4' energy: -63.622 flat angles P-C4'-P energy: -44.787 tors. eta vs tors. theta energy: -80.679 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -1050.240141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.240141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.040141 (E_RNA) where: Base-Base interactions energy: -646.082 where: short stacking energy: -278.519 Base-Backbone interact. energy: 2.259 local terms energy: -273.216833 where: bonds (distance) C4'-P energy: -53.328 bonds (distance) P-C4' energy: -37.730 flat angles C4'-P-C4' energy: -62.121 flat angles P-C4'-P energy: -43.327 tors. eta vs tors. theta energy: -76.711 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -985.580910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.580910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.780910 (E_RNA) where: Base-Base interactions energy: -580.293 where: short stacking energy: -257.682 Base-Backbone interact. energy: -0.937 local terms energy: -267.550926 where: bonds (distance) C4'-P energy: -47.519 bonds (distance) P-C4' energy: -40.366 flat angles C4'-P-C4' energy: -62.884 flat angles P-C4'-P energy: -44.355 tors. eta vs tors. theta energy: -72.426 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -952.406789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.406789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.606789 (E_RNA) where: Base-Base interactions energy: -572.422 where: short stacking energy: -230.086 Base-Backbone interact. energy: -0.287 local terms energy: -242.898114 where: bonds (distance) C4'-P energy: -40.928 bonds (distance) P-C4' energy: -45.165 flat angles C4'-P-C4' energy: -58.764 flat angles P-C4'-P energy: -35.940 tors. eta vs tors. theta energy: -62.101 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -980.802170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.802170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.802170 (E_RNA) where: Base-Base interactions energy: -597.345 where: short stacking energy: -241.188 Base-Backbone interact. energy: 0.152 local terms energy: -248.609224 where: bonds (distance) C4'-P energy: -42.713 bonds (distance) P-C4' energy: -53.570 flat angles C4'-P-C4' energy: -43.969 flat angles P-C4'-P energy: -38.454 tors. eta vs tors. theta energy: -69.903 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -844.275033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.275033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.275033 (E_RNA) where: Base-Base interactions energy: -474.073 where: short stacking energy: -201.984 Base-Backbone interact. energy: -0.124 local terms energy: -235.078454 where: bonds (distance) C4'-P energy: -45.875 bonds (distance) P-C4' energy: -48.407 flat angles C4'-P-C4' energy: -49.213 flat angles P-C4'-P energy: -40.605 tors. eta vs tors. theta energy: -50.978 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -841.483994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.483994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.283994 (E_RNA) where: Base-Base interactions energy: -492.661 where: short stacking energy: -203.279 Base-Backbone interact. energy: -0.431 local terms energy: -215.191509 where: bonds (distance) C4'-P energy: -34.855 bonds (distance) P-C4' energy: -51.681 flat angles C4'-P-C4' energy: -41.117 flat angles P-C4'-P energy: -26.574 tors. eta vs tors. theta energy: -60.965 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -755.932058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.932058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.132058 (E_RNA) where: Base-Base interactions energy: -423.968 where: short stacking energy: -175.117 Base-Backbone interact. energy: 1.842 local terms energy: -197.005927 where: bonds (distance) C4'-P energy: -32.356 bonds (distance) P-C4' energy: -33.841 flat angles C4'-P-C4' energy: -56.486 flat angles P-C4'-P energy: -33.716 tors. eta vs tors. theta energy: -40.607 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -744.646154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.646154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.446154 (E_RNA) where: Base-Base interactions energy: -427.300 where: short stacking energy: -161.521 Base-Backbone interact. energy: 0.873 local terms energy: -185.019095 where: bonds (distance) C4'-P energy: -31.393 bonds (distance) P-C4' energy: -47.999 flat angles C4'-P-C4' energy: -40.346 flat angles P-C4'-P energy: -31.939 tors. eta vs tors. theta energy: -33.342 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -1092.593605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.593605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.393605 (E_RNA) where: Base-Base interactions energy: -667.558 where: short stacking energy: -288.638 Base-Backbone interact. energy: 0.125 local terms energy: -291.960758 where: bonds (distance) C4'-P energy: -42.986 bonds (distance) P-C4' energy: -53.217 flat angles C4'-P-C4' energy: -64.303 flat angles P-C4'-P energy: -47.927 tors. eta vs tors. theta energy: -83.528 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -1070.740448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.740448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.940448 (E_RNA) where: Base-Base interactions energy: -637.996 where: short stacking energy: -277.573 Base-Backbone interact. energy: -0.120 local terms energy: -295.824481 where: bonds (distance) C4'-P energy: -49.824 bonds (distance) P-C4' energy: -56.180 flat angles C4'-P-C4' energy: -60.417 flat angles P-C4'-P energy: -45.104 tors. eta vs tors. theta energy: -84.299 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -1045.720838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.720838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.720838 (E_RNA) where: Base-Base interactions energy: -638.894 where: short stacking energy: -272.528 Base-Backbone interact. energy: -0.128 local terms energy: -271.698692 where: bonds (distance) C4'-P energy: -43.721 bonds (distance) P-C4' energy: -54.132 flat angles C4'-P-C4' energy: -62.215 flat angles P-C4'-P energy: -31.207 tors. eta vs tors. theta energy: -80.424 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -1000.586343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.586343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.786343 (E_RNA) where: Base-Base interactions energy: -599.116 where: short stacking energy: -249.165 Base-Backbone interact. energy: -1.041 local terms energy: -263.628928 where: bonds (distance) C4'-P energy: -40.365 bonds (distance) P-C4' energy: -55.409 flat angles C4'-P-C4' energy: -52.105 flat angles P-C4'-P energy: -44.983 tors. eta vs tors. theta energy: -70.767 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -953.033059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.033059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.233059 (E_RNA) where: Base-Base interactions energy: -571.553 where: short stacking energy: -235.097 Base-Backbone interact. energy: 2.327 local terms energy: -247.007029 where: bonds (distance) C4'-P energy: -42.222 bonds (distance) P-C4' energy: -41.260 flat angles C4'-P-C4' energy: -53.653 flat angles P-C4'-P energy: -43.358 tors. eta vs tors. theta energy: -66.514 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -989.172477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.172477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.972477 (E_RNA) where: Base-Base interactions energy: -589.561 where: short stacking energy: -254.683 Base-Backbone interact. energy: 0.670 local terms energy: -267.081072 where: bonds (distance) C4'-P energy: -45.505 bonds (distance) P-C4' energy: -58.979 flat angles C4'-P-C4' energy: -49.982 flat angles P-C4'-P energy: -41.419 tors. eta vs tors. theta energy: -71.197 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -844.649680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.649680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.649680 (E_RNA) where: Base-Base interactions energy: -482.272 where: short stacking energy: -215.578 Base-Backbone interact. energy: -0.571 local terms energy: -226.807136 where: bonds (distance) C4'-P energy: -39.567 bonds (distance) P-C4' energy: -45.716 flat angles C4'-P-C4' energy: -49.334 flat angles P-C4'-P energy: -35.541 tors. eta vs tors. theta energy: -56.649 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -850.407000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.407000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.407000 (E_RNA) where: Base-Base interactions energy: -497.636 where: short stacking energy: -210.694 Base-Backbone interact. energy: -0.701 local terms energy: -217.069883 where: bonds (distance) C4'-P energy: -49.402 bonds (distance) P-C4' energy: -39.689 flat angles C4'-P-C4' energy: -43.996 flat angles P-C4'-P energy: -32.890 tors. eta vs tors. theta energy: -51.093 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -760.274298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.274298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.474298 (E_RNA) where: Base-Base interactions energy: -430.293 where: short stacking energy: -175.260 Base-Backbone interact. energy: 2.665 local terms energy: -195.846530 where: bonds (distance) C4'-P energy: -33.709 bonds (distance) P-C4' energy: -45.028 flat angles C4'-P-C4' energy: -42.434 flat angles P-C4'-P energy: -33.429 tors. eta vs tors. theta energy: -41.247 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -728.712175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.712175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.912175 (E_RNA) where: Base-Base interactions energy: -398.261 where: short stacking energy: -158.477 Base-Backbone interact. energy: 3.451 local terms energy: -206.101885 where: bonds (distance) C4'-P energy: -48.694 bonds (distance) P-C4' energy: -54.316 flat angles C4'-P-C4' energy: -46.560 flat angles P-C4'-P energy: -20.189 tors. eta vs tors. theta energy: -36.342 Dist. restrs. and SS energy: -127.800 (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: 224 Temperature: 0.900000 Total energy: -1106.813779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.813779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.013779 (E_RNA) where: Base-Base interactions energy: -678.408 where: short stacking energy: -290.456 Base-Backbone interact. energy: -0.620 local terms energy: -290.986027 where: bonds (distance) C4'-P energy: -48.997 bonds (distance) P-C4' energy: -55.061 flat angles C4'-P-C4' energy: -58.901 flat angles P-C4'-P energy: -48.546 tors. eta vs tors. theta energy: -79.481 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -1071.736392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.736392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.536392 (E_RNA) where: Base-Base interactions energy: -653.832 where: short stacking energy: -273.468 Base-Backbone interact. energy: -1.192 local terms energy: -283.512553 where: bonds (distance) C4'-P energy: -48.814 bonds (distance) P-C4' energy: -49.555 flat angles C4'-P-C4' energy: -58.971 flat angles P-C4'-P energy: -45.604 tors. eta vs tors. theta energy: -80.568 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -1056.697753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.697753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.497753 (E_RNA) where: Base-Base interactions energy: -643.799 where: short stacking energy: -280.218 Base-Backbone interact. energy: -0.053 local terms energy: -279.645246 where: bonds (distance) C4'-P energy: -49.093 bonds (distance) P-C4' energy: -47.364 flat angles C4'-P-C4' energy: -59.943 flat angles P-C4'-P energy: -40.788 tors. eta vs tors. theta energy: -82.458 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -1009.560776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.560776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.160776 (E_RNA) where: Base-Base interactions energy: -594.169 where: short stacking energy: -243.445 Base-Backbone interact. energy: -0.152 local terms energy: -283.839914 where: bonds (distance) C4'-P energy: -57.416 bonds (distance) P-C4' energy: -49.147 flat angles C4'-P-C4' energy: -59.234 flat angles P-C4'-P energy: -42.132 tors. eta vs tors. theta energy: -75.912 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -1001.143473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.143473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.743473 (E_RNA) where: Base-Base interactions energy: -594.434 where: short stacking energy: -264.341 Base-Backbone interact. energy: -0.164 local terms energy: -275.144832 where: bonds (distance) C4'-P energy: -50.859 bonds (distance) P-C4' energy: -44.283 flat angles C4'-P-C4' energy: -58.958 flat angles P-C4'-P energy: -38.682 tors. eta vs tors. theta energy: -82.363 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -929.638288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.638288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.638288 (E_RNA) where: Base-Base interactions energy: -555.553 where: short stacking energy: -234.305 Base-Backbone interact. energy: 3.535 local terms energy: -242.620042 where: bonds (distance) C4'-P energy: -46.618 bonds (distance) P-C4' energy: -39.857 flat angles C4'-P-C4' energy: -55.136 flat angles P-C4'-P energy: -38.772 tors. eta vs tors. theta energy: -62.237 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -850.474008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.474008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.474008 (E_RNA) where: Base-Base interactions energy: -480.364 where: short stacking energy: -215.209 Base-Backbone interact. energy: -0.815 local terms energy: -234.295089 where: bonds (distance) C4'-P energy: -36.758 bonds (distance) P-C4' energy: -51.370 flat angles C4'-P-C4' energy: -49.031 flat angles P-C4'-P energy: -35.762 tors. eta vs tors. theta energy: -61.374 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -847.244657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.244657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.844657 (E_RNA) where: Base-Base interactions energy: -468.160 where: short stacking energy: -197.536 Base-Backbone interact. energy: 0.476 local terms energy: -248.160790 where: bonds (distance) C4'-P energy: -54.410 bonds (distance) P-C4' energy: -46.538 flat angles C4'-P-C4' energy: -54.649 flat angles P-C4'-P energy: -33.008 tors. eta vs tors. theta energy: -59.556 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -765.742936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.742936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.742936 (E_RNA) where: Base-Base interactions energy: -416.806 where: short stacking energy: -194.255 Base-Backbone interact. energy: -0.391 local terms energy: -213.546520 where: bonds (distance) C4'-P energy: -36.798 bonds (distance) P-C4' energy: -46.052 flat angles C4'-P-C4' energy: -51.373 flat angles P-C4'-P energy: -32.606 tors. eta vs tors. theta energy: -46.717 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -719.621574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.621574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.621574 (E_RNA) where: Base-Base interactions energy: -415.133 where: short stacking energy: -175.424 Base-Backbone interact. energy: 4.294 local terms energy: -173.783207 where: bonds (distance) C4'-P energy: -41.426 bonds (distance) P-C4' energy: -37.692 flat angles C4'-P-C4' energy: -29.948 flat angles P-C4'-P energy: -24.918 tors. eta vs tors. theta energy: -39.799 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -1084.616846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.616846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.616846 (E_RNA) where: Base-Base interactions energy: -659.948 where: short stacking energy: -292.250 Base-Backbone interact. energy: -0.323 local terms energy: -289.346558 where: bonds (distance) C4'-P energy: -49.649 bonds (distance) P-C4' energy: -54.359 flat angles C4'-P-C4' energy: -59.174 flat angles P-C4'-P energy: -38.568 tors. eta vs tors. theta energy: -87.597 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -1089.215126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.215126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.415126 (E_RNA) where: Base-Base interactions energy: -675.187 where: short stacking energy: -285.356 Base-Backbone interact. energy: 2.008 local terms energy: -279.236823 where: bonds (distance) C4'-P energy: -52.926 bonds (distance) P-C4' energy: -44.131 flat angles C4'-P-C4' energy: -55.371 flat angles P-C4'-P energy: -43.030 tors. eta vs tors. theta energy: -83.779 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -1054.459256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.459256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.659256 (E_RNA) where: Base-Base interactions energy: -633.215 where: short stacking energy: -268.271 Base-Backbone interact. energy: -0.432 local terms energy: -284.012077 where: bonds (distance) C4'-P energy: -45.017 bonds (distance) P-C4' energy: -55.965 flat angles C4'-P-C4' energy: -61.952 flat angles P-C4'-P energy: -41.961 tors. eta vs tors. theta energy: -79.118 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -1022.476913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.476913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.676913 (E_RNA) where: Base-Base interactions energy: -631.752 where: short stacking energy: -260.775 Base-Backbone interact. energy: 0.233 local terms energy: -254.157847 where: bonds (distance) C4'-P energy: -47.989 bonds (distance) P-C4' energy: -41.813 flat angles C4'-P-C4' energy: -55.002 flat angles P-C4'-P energy: -36.622 tors. eta vs tors. theta energy: -72.732 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -982.792634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.792634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.992634 (E_RNA) where: Base-Base interactions energy: -583.126 where: short stacking energy: -245.154 Base-Backbone interact. energy: -0.272 local terms energy: -262.594919 where: bonds (distance) C4'-P energy: -52.515 bonds (distance) P-C4' energy: -47.635 flat angles C4'-P-C4' energy: -54.493 flat angles P-C4'-P energy: -37.510 tors. eta vs tors. theta energy: -70.442 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -916.543151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.543151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.543151 (E_RNA) where: Base-Base interactions energy: -540.916 where: short stacking energy: -237.883 Base-Backbone interact. energy: -1.072 local terms energy: -239.555364 where: bonds (distance) C4'-P energy: -51.836 bonds (distance) P-C4' energy: -41.113 flat angles C4'-P-C4' energy: -50.994 flat angles P-C4'-P energy: -32.712 tors. eta vs tors. theta energy: -62.901 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -823.685357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.685357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.485357 (E_RNA) where: Base-Base interactions energy: -466.111 where: short stacking energy: -201.905 Base-Backbone interact. energy: 0.209 local terms energy: -224.583275 where: bonds (distance) C4'-P energy: -42.823 bonds (distance) P-C4' energy: -50.691 flat angles C4'-P-C4' energy: -49.230 flat angles P-C4'-P energy: -31.992 tors. eta vs tors. theta energy: -49.848 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -851.694017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.694017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.694017 (E_RNA) where: Base-Base interactions energy: -477.905 where: short stacking energy: -201.999 Base-Backbone interact. energy: 0.728 local terms energy: -239.516915 where: bonds (distance) C4'-P energy: -54.298 bonds (distance) P-C4' energy: -48.034 flat angles C4'-P-C4' energy: -55.068 flat angles P-C4'-P energy: -27.250 tors. eta vs tors. theta energy: -54.866 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -770.972595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.972595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.372595 (E_RNA) where: Base-Base interactions energy: -444.349 where: short stacking energy: -194.528 Base-Backbone interact. energy: 1.887 local terms energy: -198.910935 where: bonds (distance) C4'-P energy: -30.564 bonds (distance) P-C4' energy: -54.557 flat angles C4'-P-C4' energy: -45.548 flat angles P-C4'-P energy: -29.393 tors. eta vs tors. theta energy: -38.849 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -699.401681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.401681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.401681 (E_RNA) where: Base-Base interactions energy: -402.517 where: short stacking energy: -154.143 Base-Backbone interact. energy: 1.490 local terms energy: -172.374914 where: bonds (distance) C4'-P energy: -44.245 bonds (distance) P-C4' energy: -33.383 flat angles C4'-P-C4' energy: -38.439 flat angles P-C4'-P energy: -30.222 tors. eta vs tors. theta energy: -26.086 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -1087.647121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.647121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.847121 (E_RNA) where: Base-Base interactions energy: -669.831 where: short stacking energy: -286.995 Base-Backbone interact. energy: -0.258 local terms energy: -280.758192 where: bonds (distance) C4'-P energy: -50.502 bonds (distance) P-C4' energy: -47.135 flat angles C4'-P-C4' energy: -65.202 flat angles P-C4'-P energy: -32.707 tors. eta vs tors. theta energy: -85.212 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -1072.986024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.986024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.186024 (E_RNA) where: Base-Base interactions energy: -656.229 where: short stacking energy: -275.028 Base-Backbone interact. energy: -1.932 local terms energy: -278.025600 where: bonds (distance) C4'-P energy: -55.025 bonds (distance) P-C4' energy: -48.904 flat angles C4'-P-C4' energy: -61.149 flat angles P-C4'-P energy: -37.940 tors. eta vs tors. theta energy: -75.007 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -1044.527641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.527641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.527641 (E_RNA) where: Base-Base interactions energy: -636.856 where: short stacking energy: -277.802 Base-Backbone interact. energy: -0.085 local terms energy: -272.587417 where: bonds (distance) C4'-P energy: -49.463 bonds (distance) P-C4' energy: -45.128 flat angles C4'-P-C4' energy: -50.950 flat angles P-C4'-P energy: -43.505 tors. eta vs tors. theta energy: -83.542 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -1014.986970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.986970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.186970 (E_RNA) where: Base-Base interactions energy: -619.663 where: short stacking energy: -263.025 Base-Backbone interact. energy: 1.222 local terms energy: -259.745800 where: bonds (distance) C4'-P energy: -40.710 bonds (distance) P-C4' energy: -51.148 flat angles C4'-P-C4' energy: -55.400 flat angles P-C4'-P energy: -41.122 tors. eta vs tors. theta energy: -71.366 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -998.988637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.988637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.788637 (E_RNA) where: Base-Base interactions energy: -613.535 where: short stacking energy: -263.994 Base-Backbone interact. energy: 0.327 local terms energy: -252.580326 where: bonds (distance) C4'-P energy: -51.409 bonds (distance) P-C4' energy: -50.627 flat angles C4'-P-C4' energy: -47.995 flat angles P-C4'-P energy: -28.720 tors. eta vs tors. theta energy: -73.830 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -913.337012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.337012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.337012 (E_RNA) where: Base-Base interactions energy: -533.152 where: short stacking energy: -218.390 Base-Backbone interact. energy: -0.450 local terms energy: -244.734954 where: bonds (distance) C4'-P energy: -41.673 bonds (distance) P-C4' energy: -52.330 flat angles C4'-P-C4' energy: -54.868 flat angles P-C4'-P energy: -34.026 tors. eta vs tors. theta energy: -61.838 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -859.667072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.667072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.867072 (E_RNA) where: Base-Base interactions energy: -498.510 where: short stacking energy: -208.819 Base-Backbone interact. energy: -0.757 local terms energy: -223.599317 where: bonds (distance) C4'-P energy: -43.169 bonds (distance) P-C4' energy: -39.117 flat angles C4'-P-C4' energy: -49.034 flat angles P-C4'-P energy: -41.385 tors. eta vs tors. theta energy: -50.894 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -799.198327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.198327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.998327 (E_RNA) where: Base-Base interactions energy: -431.711 where: short stacking energy: -177.776 Base-Backbone interact. energy: -0.809 local terms energy: -233.478427 where: bonds (distance) C4'-P energy: -45.517 bonds (distance) P-C4' energy: -58.108 flat angles C4'-P-C4' energy: -50.644 flat angles P-C4'-P energy: -32.002 tors. eta vs tors. theta energy: -47.207 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -776.868146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.868146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.068146 (E_RNA) where: Base-Base interactions energy: -436.921 where: short stacking energy: -185.884 Base-Backbone interact. energy: -2.014 local terms energy: -201.133384 where: bonds (distance) C4'-P energy: -34.580 bonds (distance) P-C4' energy: -52.694 flat angles C4'-P-C4' energy: -49.799 flat angles P-C4'-P energy: -23.699 tors. eta vs tors. theta energy: -40.362 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -713.242491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.242491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.242491 (E_RNA) where: Base-Base interactions energy: -392.243 where: short stacking energy: -141.595 Base-Backbone interact. energy: -0.262 local terms energy: -185.737550 where: bonds (distance) C4'-P energy: -36.941 bonds (distance) P-C4' energy: -52.432 flat angles C4'-P-C4' energy: -37.451 flat angles P-C4'-P energy: -28.247 tors. eta vs tors. theta energy: -30.667 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -1080.864928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.864928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.864928 (E_RNA) where: Base-Base interactions energy: -670.713 where: short stacking energy: -283.349 Base-Backbone interact. energy: 0.750 local terms energy: -275.901620 where: bonds (distance) C4'-P energy: -52.488 bonds (distance) P-C4' energy: -44.119 flat angles C4'-P-C4' energy: -64.323 flat angles P-C4'-P energy: -34.353 tors. eta vs tors. theta energy: -80.618 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -1075.679867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.679867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.679867 (E_RNA) where: Base-Base interactions energy: -655.827 where: short stacking energy: -288.097 Base-Backbone interact. energy: -0.473 local terms energy: -284.379878 where: bonds (distance) C4'-P energy: -51.070 bonds (distance) P-C4' energy: -47.583 flat angles C4'-P-C4' energy: -62.078 flat angles P-C4'-P energy: -40.643 tors. eta vs tors. theta energy: -83.006 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -1072.398176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.398176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.598176 (E_RNA) where: Base-Base interactions energy: -651.173 where: short stacking energy: -275.225 Base-Backbone interact. energy: -0.101 local terms energy: -284.323938 where: bonds (distance) C4'-P energy: -49.063 bonds (distance) P-C4' energy: -51.162 flat angles C4'-P-C4' energy: -56.518 flat angles P-C4'-P energy: -43.285 tors. eta vs tors. theta energy: -84.297 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -1003.257284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.257284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.057284 (E_RNA) where: Base-Base interactions energy: -606.641 where: short stacking energy: -244.893 Base-Backbone interact. energy: 0.034 local terms energy: -263.450151 where: bonds (distance) C4'-P energy: -48.704 bonds (distance) P-C4' energy: -44.816 flat angles C4'-P-C4' energy: -58.644 flat angles P-C4'-P energy: -33.663 tors. eta vs tors. theta energy: -77.623 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -1030.652573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.652573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.452573 (E_RNA) where: Base-Base interactions energy: -643.680 where: short stacking energy: -269.418 Base-Backbone interact. energy: 0.252 local terms energy: -254.024854 where: bonds (distance) C4'-P energy: -37.775 bonds (distance) P-C4' energy: -46.332 flat angles C4'-P-C4' energy: -55.361 flat angles P-C4'-P energy: -39.059 tors. eta vs tors. theta energy: -75.497 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -941.657367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.657367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.257367 (E_RNA) where: Base-Base interactions energy: -566.951 where: short stacking energy: -248.526 Base-Backbone interact. energy: 1.420 local terms energy: -244.726152 where: bonds (distance) C4'-P energy: -40.024 bonds (distance) P-C4' energy: -44.265 flat angles C4'-P-C4' energy: -54.986 flat angles P-C4'-P energy: -37.271 tors. eta vs tors. theta energy: -68.180 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -877.332281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.332281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.532281 (E_RNA) where: Base-Base interactions energy: -502.235 where: short stacking energy: -209.474 Base-Backbone interact. energy: 0.210 local terms energy: -238.507699 where: bonds (distance) C4'-P energy: -51.521 bonds (distance) P-C4' energy: -37.639 flat angles C4'-P-C4' energy: -54.024 flat angles P-C4'-P energy: -38.480 tors. eta vs tors. theta energy: -56.843 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -812.713964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.713964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.713964 (E_RNA) where: Base-Base interactions energy: -454.638 where: short stacking energy: -192.505 Base-Backbone interact. energy: -1.118 local terms energy: -221.958052 where: bonds (distance) C4'-P energy: -34.036 bonds (distance) P-C4' energy: -52.336 flat angles C4'-P-C4' energy: -47.110 flat angles P-C4'-P energy: -29.187 tors. eta vs tors. theta energy: -59.289 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -781.129503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.129503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.529503 (E_RNA) where: Base-Base interactions energy: -447.445 where: short stacking energy: -190.418 Base-Backbone interact. energy: -1.561 local terms energy: -202.523936 where: bonds (distance) C4'-P energy: -29.122 bonds (distance) P-C4' energy: -47.723 flat angles C4'-P-C4' energy: -49.215 flat angles P-C4'-P energy: -28.703 tors. eta vs tors. theta energy: -47.761 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -734.407460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.407460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.807460 (E_RNA) where: Base-Base interactions energy: -398.067 where: short stacking energy: -149.477 Base-Backbone interact. energy: -1.556 local terms energy: -205.184065 where: bonds (distance) C4'-P energy: -43.870 bonds (distance) P-C4' energy: -46.204 flat angles C4'-P-C4' energy: -46.328 flat angles P-C4'-P energy: -29.173 tors. eta vs tors. theta energy: -39.608 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -1084.203886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.203886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.203886 (E_RNA) where: Base-Base interactions energy: -658.748 where: short stacking energy: -291.910 Base-Backbone interact. energy: -0.273 local terms energy: -290.183016 where: bonds (distance) C4'-P energy: -54.768 bonds (distance) P-C4' energy: -54.510 flat angles C4'-P-C4' energy: -56.973 flat angles P-C4'-P energy: -37.192 tors. eta vs tors. theta energy: -86.740 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -1078.423156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.423156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.623156 (E_RNA) where: Base-Base interactions energy: -656.433 where: short stacking energy: -281.763 Base-Backbone interact. energy: -0.383 local terms energy: -284.806980 where: bonds (distance) C4'-P energy: -55.886 bonds (distance) P-C4' energy: -54.562 flat angles C4'-P-C4' energy: -56.970 flat angles P-C4'-P energy: -35.961 tors. eta vs tors. theta energy: -81.428 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -1067.656018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.656018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.656018 (E_RNA) where: Base-Base interactions energy: -644.334 where: short stacking energy: -276.541 Base-Backbone interact. energy: -0.174 local terms energy: -288.148104 where: bonds (distance) C4'-P energy: -57.654 bonds (distance) P-C4' energy: -49.803 flat angles C4'-P-C4' energy: -56.724 flat angles P-C4'-P energy: -38.170 tors. eta vs tors. theta energy: -85.798 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -1018.359004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.359004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.359004 (E_RNA) where: Base-Base interactions energy: -617.792 where: short stacking energy: -260.856 Base-Backbone interact. energy: -1.399 local terms energy: -264.167908 where: bonds (distance) C4'-P energy: -45.639 bonds (distance) P-C4' energy: -48.743 flat angles C4'-P-C4' energy: -58.427 flat angles P-C4'-P energy: -37.867 tors. eta vs tors. theta energy: -73.492 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -1012.370811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.370811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.170811 (E_RNA) where: Base-Base interactions energy: -628.976 where: short stacking energy: -263.318 Base-Backbone interact. energy: -0.264 local terms energy: -249.930476 where: bonds (distance) C4'-P energy: -47.024 bonds (distance) P-C4' energy: -36.092 flat angles C4'-P-C4' energy: -53.662 flat angles P-C4'-P energy: -38.316 tors. eta vs tors. theta energy: -74.838 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -934.590020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.590020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.590020 (E_RNA) where: Base-Base interactions energy: -578.059 where: short stacking energy: -235.782 Base-Backbone interact. energy: -1.816 local terms energy: -219.715624 where: bonds (distance) C4'-P energy: -52.561 bonds (distance) P-C4' energy: -37.601 flat angles C4'-P-C4' energy: -39.875 flat angles P-C4'-P energy: -33.340 tors. eta vs tors. theta energy: -56.339 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -846.828222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.828222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.428222 (E_RNA) where: Base-Base interactions energy: -476.234 where: short stacking energy: -205.971 Base-Backbone interact. energy: -0.398 local terms energy: -238.796164 where: bonds (distance) C4'-P energy: -46.520 bonds (distance) P-C4' energy: -51.725 flat angles C4'-P-C4' energy: -46.385 flat angles P-C4'-P energy: -37.219 tors. eta vs tors. theta energy: -56.947 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -854.591774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.591774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.791774 (E_RNA) where: Base-Base interactions energy: -498.140 where: short stacking energy: -209.211 Base-Backbone interact. energy: -0.814 local terms energy: -218.838220 where: bonds (distance) C4'-P energy: -32.812 bonds (distance) P-C4' energy: -41.418 flat angles C4'-P-C4' energy: -51.071 flat angles P-C4'-P energy: -35.466 tors. eta vs tors. theta energy: -58.072 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -781.370052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.370052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.570052 (E_RNA) where: Base-Base interactions energy: -425.707 where: short stacking energy: -184.154 Base-Backbone interact. energy: -0.837 local terms energy: -227.025900 where: bonds (distance) C4'-P energy: -49.187 bonds (distance) P-C4' energy: -44.392 flat angles C4'-P-C4' energy: -49.537 flat angles P-C4'-P energy: -39.047 tors. eta vs tors. theta energy: -44.863 Dist. restrs. and SS energy: -127.800 (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: 228 Temperature: 1.350000 Total energy: -712.027242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.027242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.027242 (E_RNA) where: Base-Base interactions energy: -405.920 where: short stacking energy: -154.759 Base-Backbone interact. energy: -0.081 local terms energy: -171.026392 where: bonds (distance) C4'-P energy: -42.389 bonds (distance) P-C4' energy: -34.022 flat angles C4'-P-C4' energy: -41.267 flat angles P-C4'-P energy: -21.803 tors. eta vs tors. theta energy: -31.546 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -1093.160616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.160616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.160616 (E_RNA) where: Base-Base interactions energy: -659.209 where: short stacking energy: -295.057 Base-Backbone interact. energy: -0.426 local terms energy: -298.524900 where: bonds (distance) C4'-P energy: -53.230 bonds (distance) P-C4' energy: -60.062 flat angles C4'-P-C4' energy: -56.254 flat angles P-C4'-P energy: -46.564 tors. eta vs tors. theta energy: -82.415 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -1065.585214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.585214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.585214 (E_RNA) where: Base-Base interactions energy: -643.775 where: short stacking energy: -269.636 Base-Backbone interact. energy: -0.484 local terms energy: -286.326314 where: bonds (distance) C4'-P energy: -53.336 bonds (distance) P-C4' energy: -57.929 flat angles C4'-P-C4' energy: -53.587 flat angles P-C4'-P energy: -42.710 tors. eta vs tors. theta energy: -78.763 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -1067.227485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.227485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.227485 (E_RNA) where: Base-Base interactions energy: -653.942 where: short stacking energy: -264.122 Base-Backbone interact. energy: -1.875 local terms energy: -276.410059 where: bonds (distance) C4'-P energy: -43.915 bonds (distance) P-C4' energy: -56.441 flat angles C4'-P-C4' energy: -55.467 flat angles P-C4'-P energy: -42.541 tors. eta vs tors. theta energy: -78.046 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -1033.099291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.099291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.299291 (E_RNA) where: Base-Base interactions energy: -626.782 where: short stacking energy: -270.174 Base-Backbone interact. energy: -0.218 local terms energy: -269.299769 where: bonds (distance) C4'-P energy: -49.552 bonds (distance) P-C4' energy: -50.193 flat angles C4'-P-C4' energy: -56.141 flat angles P-C4'-P energy: -39.432 tors. eta vs tors. theta energy: -73.981 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -998.745953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.745953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.945953 (E_RNA) where: Base-Base interactions energy: -618.871 where: short stacking energy: -264.492 Base-Backbone interact. energy: -0.604 local terms energy: -242.471232 where: bonds (distance) C4'-P energy: -37.445 bonds (distance) P-C4' energy: -46.282 flat angles C4'-P-C4' energy: -52.131 flat angles P-C4'-P energy: -30.469 tors. eta vs tors. theta energy: -76.146 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -970.883670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.883670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.083670 (E_RNA) where: Base-Base interactions energy: -599.696 where: short stacking energy: -247.259 Base-Backbone interact. energy: -0.810 local terms energy: -233.577720 where: bonds (distance) C4'-P energy: -45.500 bonds (distance) P-C4' energy: -45.624 flat angles C4'-P-C4' energy: -41.466 flat angles P-C4'-P energy: -38.251 tors. eta vs tors. theta energy: -62.737 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -859.739033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.739033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.739033 (E_RNA) where: Base-Base interactions energy: -501.509 where: short stacking energy: -217.201 Base-Backbone interact. energy: -0.929 local terms energy: -222.300781 where: bonds (distance) C4'-P energy: -45.741 bonds (distance) P-C4' energy: -41.849 flat angles C4'-P-C4' energy: -49.009 flat angles P-C4'-P energy: -30.989 tors. eta vs tors. theta energy: -54.712 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -860.605356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.605356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.205356 (E_RNA) where: Base-Base interactions energy: -494.647 where: short stacking energy: -206.031 Base-Backbone interact. energy: -0.703 local terms energy: -233.854828 where: bonds (distance) C4'-P energy: -45.316 bonds (distance) P-C4' energy: -47.950 flat angles C4'-P-C4' energy: -54.646 flat angles P-C4'-P energy: -32.361 tors. eta vs tors. theta energy: -53.583 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -775.270063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.270063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.070063 (E_RNA) where: Base-Base interactions energy: -434.627 where: short stacking energy: -181.427 Base-Backbone interact. energy: -0.352 local terms energy: -207.090889 where: bonds (distance) C4'-P energy: -40.333 bonds (distance) P-C4' energy: -39.155 flat angles C4'-P-C4' energy: -52.589 flat angles P-C4'-P energy: -27.774 tors. eta vs tors. theta energy: -47.241 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -738.185045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.185045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.785045 (E_RNA) where: Base-Base interactions energy: -402.125 where: short stacking energy: -159.800 Base-Backbone interact. energy: -0.002 local terms energy: -204.657943 where: bonds (distance) C4'-P energy: -39.978 bonds (distance) P-C4' energy: -50.352 flat angles C4'-P-C4' energy: -44.153 flat angles P-C4'-P energy: -32.422 tors. eta vs tors. theta energy: -37.753 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -1088.882258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.882258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.082258 (E_RNA) where: Base-Base interactions energy: -661.520 where: short stacking energy: -288.115 Base-Backbone interact. energy: -1.272 local terms energy: -289.290303 where: bonds (distance) C4'-P energy: -49.431 bonds (distance) P-C4' energy: -56.650 flat angles C4'-P-C4' energy: -60.758 flat angles P-C4'-P energy: -43.470 tors. eta vs tors. theta energy: -78.981 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -1049.658887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.658887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.658887 (E_RNA) where: Base-Base interactions energy: -655.855 where: short stacking energy: -266.798 Base-Backbone interact. energy: -0.107 local terms energy: -258.696854 where: bonds (distance) C4'-P energy: -48.128 bonds (distance) P-C4' energy: -49.740 flat angles C4'-P-C4' energy: -54.143 flat angles P-C4'-P energy: -29.625 tors. eta vs tors. theta energy: -77.061 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -1053.354040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.354040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.154040 (E_RNA) where: Base-Base interactions energy: -641.894 where: short stacking energy: -269.223 Base-Backbone interact. energy: -0.473 local terms energy: -277.786294 where: bonds (distance) C4'-P energy: -51.104 bonds (distance) P-C4' energy: -55.808 flat angles C4'-P-C4' energy: -54.884 flat angles P-C4'-P energy: -43.291 tors. eta vs tors. theta energy: -72.699 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -1024.608784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.608784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.808784 (E_RNA) where: Base-Base interactions energy: -622.782 where: short stacking energy: -260.755 Base-Backbone interact. energy: -0.303 local terms energy: -264.723323 where: bonds (distance) C4'-P energy: -42.808 bonds (distance) P-C4' energy: -53.039 flat angles C4'-P-C4' energy: -52.143 flat angles P-C4'-P energy: -40.647 tors. eta vs tors. theta energy: -76.086 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -1014.603497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.603497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.803497 (E_RNA) where: Base-Base interactions energy: -618.783 where: short stacking energy: -264.644 Base-Backbone interact. energy: 1.628 local terms energy: -260.648179 where: bonds (distance) C4'-P energy: -52.895 bonds (distance) P-C4' energy: -35.453 flat angles C4'-P-C4' energy: -56.217 flat angles P-C4'-P energy: -39.009 tors. eta vs tors. theta energy: -77.074 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -970.756283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.756283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.956283 (E_RNA) where: Base-Base interactions energy: -580.973 where: short stacking energy: -245.526 Base-Backbone interact. energy: -0.442 local terms energy: -252.541448 where: bonds (distance) C4'-P energy: -48.041 bonds (distance) P-C4' energy: -49.601 flat angles C4'-P-C4' energy: -43.165 flat angles P-C4'-P energy: -38.635 tors. eta vs tors. theta energy: -73.099 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -872.325035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.325035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.525035 (E_RNA) where: Base-Base interactions energy: -491.799 where: short stacking energy: -221.703 Base-Backbone interact. energy: -0.836 local terms energy: -242.889723 where: bonds (distance) C4'-P energy: -52.750 bonds (distance) P-C4' energy: -36.313 flat angles C4'-P-C4' energy: -56.415 flat angles P-C4'-P energy: -40.066 tors. eta vs tors. theta energy: -57.347 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -827.576690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.576690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.176690 (E_RNA) where: Base-Base interactions energy: -493.535 where: short stacking energy: -210.062 Base-Backbone interact. energy: 0.976 local terms energy: -203.618314 where: bonds (distance) C4'-P energy: -23.381 bonds (distance) P-C4' energy: -44.818 flat angles C4'-P-C4' energy: -47.494 flat angles P-C4'-P energy: -37.245 tors. eta vs tors. theta energy: -50.681 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -783.528516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.528516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.728516 (E_RNA) where: Base-Base interactions energy: -437.247 where: short stacking energy: -189.572 Base-Backbone interact. energy: -0.170 local terms energy: -209.311204 where: bonds (distance) C4'-P energy: -43.565 bonds (distance) P-C4' energy: -45.566 flat angles C4'-P-C4' energy: -44.721 flat angles P-C4'-P energy: -35.426 tors. eta vs tors. theta energy: -40.032 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -730.740903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.740903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.340903 (E_RNA) where: Base-Base interactions energy: -424.371 where: short stacking energy: -164.441 Base-Backbone interact. energy: 0.898 local terms energy: -175.867305 where: bonds (distance) C4'-P energy: -31.221 bonds (distance) P-C4' energy: -47.022 flat angles C4'-P-C4' energy: -51.855 flat angles P-C4'-P energy: -17.216 tors. eta vs tors. theta energy: -28.554 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -1083.799481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.799481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.999481 (E_RNA) where: Base-Base interactions energy: -664.681 where: short stacking energy: -282.584 Base-Backbone interact. energy: 0.013 local terms energy: -282.331403 where: bonds (distance) C4'-P energy: -45.058 bonds (distance) P-C4' energy: -51.753 flat angles C4'-P-C4' energy: -59.548 flat angles P-C4'-P energy: -42.667 tors. eta vs tors. theta energy: -83.305 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -1078.718185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.718185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.718185 (E_RNA) where: Base-Base interactions energy: -662.561 where: short stacking energy: -278.704 Base-Backbone interact. energy: -0.412 local terms energy: -280.744376 where: bonds (distance) C4'-P energy: -51.173 bonds (distance) P-C4' energy: -46.132 flat angles C4'-P-C4' energy: -56.893 flat angles P-C4'-P energy: -47.218 tors. eta vs tors. theta energy: -79.329 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -1022.184846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.184846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.984846 (E_RNA) where: Base-Base interactions energy: -601.166 where: short stacking energy: -263.852 Base-Backbone interact. energy: 1.535 local terms energy: -289.353399 where: bonds (distance) C4'-P energy: -49.363 bonds (distance) P-C4' energy: -52.488 flat angles C4'-P-C4' energy: -59.999 flat angles P-C4'-P energy: -44.388 tors. eta vs tors. theta energy: -83.116 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -1023.062109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.062109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.262109 (E_RNA) where: Base-Base interactions energy: -629.804 where: short stacking energy: -259.259 Base-Backbone interact. energy: -0.862 local terms energy: -255.595569 where: bonds (distance) C4'-P energy: -38.877 bonds (distance) P-C4' energy: -53.817 flat angles C4'-P-C4' energy: -51.954 flat angles P-C4'-P energy: -41.439 tors. eta vs tors. theta energy: -69.509 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -1005.091958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.091958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.291958 (E_RNA) where: Base-Base interactions energy: -607.223 where: short stacking energy: -254.816 Base-Backbone interact. energy: -0.109 local terms energy: -260.959863 where: bonds (distance) C4'-P energy: -42.507 bonds (distance) P-C4' energy: -50.823 flat angles C4'-P-C4' energy: -55.504 flat angles P-C4'-P energy: -40.898 tors. eta vs tors. theta energy: -71.228 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -977.949060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.949060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.149060 (E_RNA) where: Base-Base interactions energy: -577.812 where: short stacking energy: -234.430 Base-Backbone interact. energy: -0.236 local terms energy: -263.100486 where: bonds (distance) C4'-P energy: -50.416 bonds (distance) P-C4' energy: -52.786 flat angles C4'-P-C4' energy: -55.856 flat angles P-C4'-P energy: -38.141 tors. eta vs tors. theta energy: -65.902 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -864.959977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.959977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.959977 (E_RNA) where: Base-Base interactions energy: -490.445 where: short stacking energy: -213.491 Base-Backbone interact. energy: -0.531 local terms energy: -238.984008 where: bonds (distance) C4'-P energy: -42.231 bonds (distance) P-C4' energy: -51.776 flat angles C4'-P-C4' energy: -53.799 flat angles P-C4'-P energy: -40.556 tors. eta vs tors. theta energy: -50.622 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -861.226111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.226111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.226111 (E_RNA) where: Base-Base interactions energy: -496.640 where: short stacking energy: -211.415 Base-Backbone interact. energy: 0.819 local terms energy: -230.404918 where: bonds (distance) C4'-P energy: -43.501 bonds (distance) P-C4' energy: -45.344 flat angles C4'-P-C4' energy: -47.978 flat angles P-C4'-P energy: -34.804 tors. eta vs tors. theta energy: -58.778 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -776.302171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.302171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.502171 (E_RNA) where: Base-Base interactions energy: -431.306 where: short stacking energy: -184.522 Base-Backbone interact. energy: -0.591 local terms energy: -207.605837 where: bonds (distance) C4'-P energy: -50.898 bonds (distance) P-C4' energy: -32.424 flat angles C4'-P-C4' energy: -44.936 flat angles P-C4'-P energy: -20.808 tors. eta vs tors. theta energy: -58.540 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -716.588312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.588312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.388312 (E_RNA) where: Base-Base interactions energy: -416.802 where: short stacking energy: -156.939 Base-Backbone interact. energy: 1.994 local terms energy: -168.580569 where: bonds (distance) C4'-P energy: -41.611 bonds (distance) P-C4' energy: -41.706 flat angles C4'-P-C4' energy: -28.943 flat angles P-C4'-P energy: -31.113 tors. eta vs tors. theta energy: -25.207 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -1090.573308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.573308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.373308 (E_RNA) where: Base-Base interactions energy: -670.006 where: short stacking energy: -278.942 Base-Backbone interact. energy: -1.242 local terms energy: -286.125332 where: bonds (distance) C4'-P energy: -49.417 bonds (distance) P-C4' energy: -54.411 flat angles C4'-P-C4' energy: -61.249 flat angles P-C4'-P energy: -37.614 tors. eta vs tors. theta energy: -83.434 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -1063.928349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.928349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.728349 (E_RNA) where: Base-Base interactions energy: -644.217 where: short stacking energy: -285.767 Base-Backbone interact. energy: -1.108 local terms energy: -285.402674 where: bonds (distance) C4'-P energy: -54.115 bonds (distance) P-C4' energy: -49.626 flat angles C4'-P-C4' energy: -55.827 flat angles P-C4'-P energy: -42.365 tors. eta vs tors. theta energy: -83.469 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -1045.022316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.022316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.222316 (E_RNA) where: Base-Base interactions energy: -627.962 where: short stacking energy: -271.368 Base-Backbone interact. energy: 0.580 local terms energy: -280.840399 where: bonds (distance) C4'-P energy: -45.039 bonds (distance) P-C4' energy: -53.296 flat angles C4'-P-C4' energy: -54.524 flat angles P-C4'-P energy: -40.147 tors. eta vs tors. theta energy: -87.833 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -1034.998593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.998593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.198593 (E_RNA) where: Base-Base interactions energy: -617.727 where: short stacking energy: -253.042 Base-Backbone interact. energy: -0.197 local terms energy: -280.274416 where: bonds (distance) C4'-P energy: -53.097 bonds (distance) P-C4' energy: -51.154 flat angles C4'-P-C4' energy: -58.683 flat angles P-C4'-P energy: -39.103 tors. eta vs tors. theta energy: -78.236 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -1030.641073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.641073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.641073 (E_RNA) where: Base-Base interactions energy: -624.811 where: short stacking energy: -252.407 Base-Backbone interact. energy: 1.144 local terms energy: -271.974253 where: bonds (distance) C4'-P energy: -48.230 bonds (distance) P-C4' energy: -55.130 flat angles C4'-P-C4' energy: -57.460 flat angles P-C4'-P energy: -35.545 tors. eta vs tors. theta energy: -75.609 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -961.648807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.648807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.848807 (E_RNA) where: Base-Base interactions energy: -564.714 where: short stacking energy: -232.322 Base-Backbone interact. energy: -0.951 local terms energy: -259.184260 where: bonds (distance) C4'-P energy: -53.490 bonds (distance) P-C4' energy: -43.268 flat angles C4'-P-C4' energy: -57.542 flat angles P-C4'-P energy: -31.624 tors. eta vs tors. theta energy: -73.260 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -848.034107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.034107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.034107 (E_RNA) where: Base-Base interactions energy: -477.249 where: short stacking energy: -200.912 Base-Backbone interact. energy: -0.224 local terms energy: -235.560696 where: bonds (distance) C4'-P energy: -45.179 bonds (distance) P-C4' energy: -47.473 flat angles C4'-P-C4' energy: -51.375 flat angles P-C4'-P energy: -37.155 tors. eta vs tors. theta energy: -54.379 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -879.797886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.797886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.797886 (E_RNA) where: Base-Base interactions energy: -512.270 where: short stacking energy: -213.701 Base-Backbone interact. energy: 5.774 local terms energy: -238.301436 where: bonds (distance) C4'-P energy: -41.649 bonds (distance) P-C4' energy: -42.456 flat angles C4'-P-C4' energy: -58.859 flat angles P-C4'-P energy: -26.093 tors. eta vs tors. theta energy: -69.245 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -730.821595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.821595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.021595 (E_RNA) where: Base-Base interactions energy: -396.192 where: short stacking energy: -169.423 Base-Backbone interact. energy: -0.925 local terms energy: -196.904724 where: bonds (distance) C4'-P energy: -50.464 bonds (distance) P-C4' energy: -50.550 flat angles C4'-P-C4' energy: -48.008 flat angles P-C4'-P energy: -11.061 tors. eta vs tors. theta energy: -36.821 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -781.436839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.436839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.236839 (E_RNA) where: Base-Base interactions energy: -447.865 where: short stacking energy: -195.611 Base-Backbone interact. energy: 2.563 local terms energy: -202.934942 where: bonds (distance) C4'-P energy: -43.959 bonds (distance) P-C4' energy: -39.342 flat angles C4'-P-C4' energy: -50.446 flat angles P-C4'-P energy: -25.445 tors. eta vs tors. theta energy: -43.743 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -1095.402361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.402361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.602361 (E_RNA) where: Base-Base interactions energy: -659.931 where: short stacking energy: -291.918 Base-Backbone interact. energy: -0.014 local terms energy: -298.657195 where: bonds (distance) C4'-P energy: -53.457 bonds (distance) P-C4' energy: -57.538 flat angles C4'-P-C4' energy: -60.993 flat angles P-C4'-P energy: -42.369 tors. eta vs tors. theta energy: -84.301 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -1073.168822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.168822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.368822 (E_RNA) where: Base-Base interactions energy: -663.341 where: short stacking energy: -293.459 Base-Backbone interact. energy: 0.214 local terms energy: -273.241484 where: bonds (distance) C4'-P energy: -50.595 bonds (distance) P-C4' energy: -55.459 flat angles C4'-P-C4' energy: -52.131 flat angles P-C4'-P energy: -31.895 tors. eta vs tors. theta energy: -83.162 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -1045.046784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.046784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.046784 (E_RNA) where: Base-Base interactions energy: -642.065 where: short stacking energy: -278.707 Base-Backbone interact. energy: -0.593 local terms energy: -267.389230 where: bonds (distance) C4'-P energy: -44.789 bonds (distance) P-C4' energy: -45.574 flat angles C4'-P-C4' energy: -55.785 flat angles P-C4'-P energy: -34.027 tors. eta vs tors. theta energy: -87.214 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -1029.181431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.181431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.981431 (E_RNA) where: Base-Base interactions energy: -619.325 where: short stacking energy: -265.302 Base-Backbone interact. energy: -0.147 local terms energy: -276.509072 where: bonds (distance) C4'-P energy: -58.645 bonds (distance) P-C4' energy: -41.351 flat angles C4'-P-C4' energy: -50.663 flat angles P-C4'-P energy: -44.768 tors. eta vs tors. theta energy: -81.082 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -1032.199861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.199861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.999861 (E_RNA) where: Base-Base interactions energy: -624.741 where: short stacking energy: -269.513 Base-Backbone interact. energy: -0.575 local terms energy: -273.683283 where: bonds (distance) C4'-P energy: -48.298 bonds (distance) P-C4' energy: -45.540 flat angles C4'-P-C4' energy: -56.957 flat angles P-C4'-P energy: -38.332 tors. eta vs tors. theta energy: -84.556 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -965.446605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.446605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.646605 (E_RNA) where: Base-Base interactions energy: -579.151 where: short stacking energy: -239.365 Base-Backbone interact. energy: -0.620 local terms energy: -248.875767 where: bonds (distance) C4'-P energy: -33.685 bonds (distance) P-C4' energy: -51.774 flat angles C4'-P-C4' energy: -56.807 flat angles P-C4'-P energy: -33.184 tors. eta vs tors. theta energy: -73.426 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -860.864381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.864381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.664381 (E_RNA) where: Base-Base interactions energy: -502.803 where: short stacking energy: -209.642 Base-Backbone interact. energy: 0.059 local terms energy: -224.920899 where: bonds (distance) C4'-P energy: -35.394 bonds (distance) P-C4' energy: -41.910 flat angles C4'-P-C4' energy: -52.048 flat angles P-C4'-P energy: -38.894 tors. eta vs tors. theta energy: -56.674 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -909.035088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.035088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.035088 (E_RNA) where: Base-Base interactions energy: -563.549 where: short stacking energy: -218.291 Base-Backbone interact. energy: -0.581 local terms energy: -209.905488 where: bonds (distance) C4'-P energy: -31.358 bonds (distance) P-C4' energy: -28.856 flat angles C4'-P-C4' energy: -52.495 flat angles P-C4'-P energy: -38.241 tors. eta vs tors. theta energy: -58.956 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -740.702838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.702838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.902838 (E_RNA) where: Base-Base interactions energy: -420.510 where: short stacking energy: -160.936 Base-Backbone interact. energy: -0.377 local terms energy: -183.015113 where: bonds (distance) C4'-P energy: -33.338 bonds (distance) P-C4' energy: -41.631 flat angles C4'-P-C4' energy: -42.987 flat angles P-C4'-P energy: -31.752 tors. eta vs tors. theta energy: -33.308 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -792.111141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.111141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.111141 (E_RNA) where: Base-Base interactions energy: -442.916 where: short stacking energy: -190.180 Base-Backbone interact. energy: -0.292 local terms energy: -213.903103 where: bonds (distance) C4'-P energy: -38.826 bonds (distance) P-C4' energy: -42.585 flat angles C4'-P-C4' energy: -50.858 flat angles P-C4'-P energy: -29.330 tors. eta vs tors. theta energy: -52.303 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -1094.796550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.796550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.796550 (E_RNA) where: Base-Base interactions energy: -661.041 where: short stacking energy: -290.735 Base-Backbone interact. energy: -0.540 local terms energy: -298.216114 where: bonds (distance) C4'-P energy: -60.067 bonds (distance) P-C4' energy: -50.624 flat angles C4'-P-C4' energy: -60.049 flat angles P-C4'-P energy: -46.982 tors. eta vs tors. theta energy: -80.494 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -1073.922255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.922255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.922255 (E_RNA) where: Base-Base interactions energy: -663.088 where: short stacking energy: -290.310 Base-Backbone interact. energy: -0.061 local terms energy: -275.773041 where: bonds (distance) C4'-P energy: -34.088 bonds (distance) P-C4' energy: -55.666 flat angles C4'-P-C4' energy: -51.608 flat angles P-C4'-P energy: -44.293 tors. eta vs tors. theta energy: -90.118 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -1048.699797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.699797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.699797 (E_RNA) where: Base-Base interactions energy: -637.353 where: short stacking energy: -274.358 Base-Backbone interact. energy: -0.748 local terms energy: -275.599108 where: bonds (distance) C4'-P energy: -47.214 bonds (distance) P-C4' energy: -43.906 flat angles C4'-P-C4' energy: -57.755 flat angles P-C4'-P energy: -41.052 tors. eta vs tors. theta energy: -85.672 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -1026.007326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.007326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.807326 (E_RNA) where: Base-Base interactions energy: -614.493 where: short stacking energy: -269.552 Base-Backbone interact. energy: -0.126 local terms energy: -278.189170 where: bonds (distance) C4'-P energy: -50.049 bonds (distance) P-C4' energy: -50.582 flat angles C4'-P-C4' energy: -54.502 flat angles P-C4'-P energy: -39.152 tors. eta vs tors. theta energy: -83.904 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -1045.554957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.554957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.754957 (E_RNA) where: Base-Base interactions energy: -643.883 where: short stacking energy: -269.132 Base-Backbone interact. energy: 0.168 local terms energy: -265.039223 where: bonds (distance) C4'-P energy: -45.655 bonds (distance) P-C4' energy: -49.588 flat angles C4'-P-C4' energy: -55.354 flat angles P-C4'-P energy: -37.076 tors. eta vs tors. theta energy: -77.366 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -960.573391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.573391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.773391 (E_RNA) where: Base-Base interactions energy: -577.135 where: short stacking energy: -243.980 Base-Backbone interact. energy: -1.237 local terms energy: -245.401802 where: bonds (distance) C4'-P energy: -36.020 bonds (distance) P-C4' energy: -52.178 flat angles C4'-P-C4' energy: -52.949 flat angles P-C4'-P energy: -35.796 tors. eta vs tors. theta energy: -68.459 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -898.581497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.581497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.581497 (E_RNA) where: Base-Base interactions energy: -540.658 where: short stacking energy: -227.328 Base-Backbone interact. energy: -1.123 local terms energy: -221.800746 where: bonds (distance) C4'-P energy: -51.802 bonds (distance) P-C4' energy: -39.456 flat angles C4'-P-C4' energy: -45.306 flat angles P-C4'-P energy: -30.080 tors. eta vs tors. theta energy: -55.156 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -844.202892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.202892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.202892 (E_RNA) where: Base-Base interactions energy: -488.178 where: short stacking energy: -220.383 Base-Backbone interact. energy: -0.538 local terms energy: -220.486308 where: bonds (distance) C4'-P energy: -41.727 bonds (distance) P-C4' energy: -36.821 flat angles C4'-P-C4' energy: -53.838 flat angles P-C4'-P energy: -31.180 tors. eta vs tors. theta energy: -56.920 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -754.939348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.939348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.139348 (E_RNA) where: Base-Base interactions energy: -422.418 where: short stacking energy: -174.291 Base-Backbone interact. energy: -1.356 local terms energy: -194.365461 where: bonds (distance) C4'-P energy: -41.721 bonds (distance) P-C4' energy: -45.284 flat angles C4'-P-C4' energy: -48.095 flat angles P-C4'-P energy: -27.588 tors. eta vs tors. theta energy: -31.677 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -760.166927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.166927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.166927 (E_RNA) where: Base-Base interactions energy: -426.260 where: short stacking energy: -181.605 Base-Backbone interact. energy: 0.282 local terms energy: -199.188607 where: bonds (distance) C4'-P energy: -30.711 bonds (distance) P-C4' energy: -50.734 flat angles C4'-P-C4' energy: -47.135 flat angles P-C4'-P energy: -26.423 tors. eta vs tors. theta energy: -44.186 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -1095.250804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.250804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.450804 (E_RNA) where: Base-Base interactions energy: -663.412 where: short stacking energy: -301.382 Base-Backbone interact. energy: -0.672 local terms energy: -294.366213 where: bonds (distance) C4'-P energy: -56.987 bonds (distance) P-C4' energy: -56.909 flat angles C4'-P-C4' energy: -59.515 flat angles P-C4'-P energy: -35.690 tors. eta vs tors. theta energy: -85.265 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -1075.192760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.192760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.192760 (E_RNA) where: Base-Base interactions energy: -666.871 where: short stacking energy: -285.441 Base-Backbone interact. energy: 0.349 local terms energy: -273.670897 where: bonds (distance) C4'-P energy: -49.001 bonds (distance) P-C4' energy: -49.498 flat angles C4'-P-C4' energy: -55.144 flat angles P-C4'-P energy: -37.124 tors. eta vs tors. theta energy: -82.905 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -1045.282809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.282809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.482809 (E_RNA) where: Base-Base interactions energy: -628.805 where: short stacking energy: -267.482 Base-Backbone interact. energy: -1.229 local terms energy: -278.448604 where: bonds (distance) C4'-P energy: -51.567 bonds (distance) P-C4' energy: -54.426 flat angles C4'-P-C4' energy: -56.450 flat angles P-C4'-P energy: -38.890 tors. eta vs tors. theta energy: -77.115 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -1031.322366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.322366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.322366 (E_RNA) where: Base-Base interactions energy: -632.426 where: short stacking energy: -261.494 Base-Backbone interact. energy: -2.188 local terms energy: -261.708494 where: bonds (distance) C4'-P energy: -50.541 bonds (distance) P-C4' energy: -49.110 flat angles C4'-P-C4' energy: -51.957 flat angles P-C4'-P energy: -32.064 tors. eta vs tors. theta energy: -78.036 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -1002.684618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.684618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.684618 (E_RNA) where: Base-Base interactions energy: -597.821 where: short stacking energy: -261.997 Base-Backbone interact. energy: 1.328 local terms energy: -271.192111 where: bonds (distance) C4'-P energy: -48.266 bonds (distance) P-C4' energy: -44.955 flat angles C4'-P-C4' energy: -53.725 flat angles P-C4'-P energy: -39.924 tors. eta vs tors. theta energy: -84.322 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -961.568639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.568639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.768639 (E_RNA) where: Base-Base interactions energy: -589.198 where: short stacking energy: -244.946 Base-Backbone interact. energy: -0.332 local terms energy: -235.238291 where: bonds (distance) C4'-P energy: -44.531 bonds (distance) P-C4' energy: -45.835 flat angles C4'-P-C4' energy: -40.072 flat angles P-C4'-P energy: -33.213 tors. eta vs tors. theta energy: -71.587 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -908.857491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.857491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.857491 (E_RNA) where: Base-Base interactions energy: -537.972 where: short stacking energy: -225.138 Base-Backbone interact. energy: -0.274 local terms energy: -235.611896 where: bonds (distance) C4'-P energy: -50.888 bonds (distance) P-C4' energy: -34.467 flat angles C4'-P-C4' energy: -53.134 flat angles P-C4'-P energy: -37.256 tors. eta vs tors. theta energy: -59.867 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -824.214517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.214517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.214517 (E_RNA) where: Base-Base interactions energy: -459.581 where: short stacking energy: -194.705 Base-Backbone interact. energy: 1.414 local terms energy: -231.047198 where: bonds (distance) C4'-P energy: -52.775 bonds (distance) P-C4' energy: -50.774 flat angles C4'-P-C4' energy: -44.264 flat angles P-C4'-P energy: -32.309 tors. eta vs tors. theta energy: -50.925 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -736.978559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.978559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.778559 (E_RNA) where: Base-Base interactions energy: -409.348 where: short stacking energy: -160.786 Base-Backbone interact. energy: -1.111 local terms energy: -193.319319 where: bonds (distance) C4'-P energy: -35.696 bonds (distance) P-C4' energy: -49.124 flat angles C4'-P-C4' energy: -45.463 flat angles P-C4'-P energy: -37.076 tors. eta vs tors. theta energy: -25.961 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -779.492651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.492651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.292651 (E_RNA) where: Base-Base interactions energy: -429.847 where: short stacking energy: -169.914 Base-Backbone interact. energy: -0.458 local terms energy: -215.987498 where: bonds (distance) C4'-P energy: -48.551 bonds (distance) P-C4' energy: -47.710 flat angles C4'-P-C4' energy: -41.972 flat angles P-C4'-P energy: -33.628 tors. eta vs tors. theta energy: -44.127 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -1090.457373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.457373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.457373 (E_RNA) where: Base-Base interactions energy: -656.638 where: short stacking energy: -282.164 Base-Backbone interact. energy: -0.653 local terms energy: -298.166203 where: bonds (distance) C4'-P energy: -55.252 bonds (distance) P-C4' energy: -52.033 flat angles C4'-P-C4' energy: -58.295 flat angles P-C4'-P energy: -49.585 tors. eta vs tors. theta energy: -83.001 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -1074.101557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.101557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.301557 (E_RNA) where: Base-Base interactions energy: -646.123 where: short stacking energy: -282.508 Base-Backbone interact. energy: 0.213 local terms energy: -291.391523 where: bonds (distance) C4'-P energy: -52.005 bonds (distance) P-C4' energy: -49.906 flat angles C4'-P-C4' energy: -60.861 flat angles P-C4'-P energy: -50.295 tors. eta vs tors. theta energy: -78.325 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -1050.683006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.683006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.883006 (E_RNA) where: Base-Base interactions energy: -628.403 where: short stacking energy: -273.596 Base-Backbone interact. energy: -0.163 local terms energy: -285.317058 where: bonds (distance) C4'-P energy: -46.049 bonds (distance) P-C4' energy: -56.304 flat angles C4'-P-C4' energy: -62.657 flat angles P-C4'-P energy: -41.479 tors. eta vs tors. theta energy: -78.828 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -1023.090048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.090048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.290048 (E_RNA) where: Base-Base interactions energy: -631.056 where: short stacking energy: -273.608 Base-Backbone interact. energy: -0.829 local terms energy: -254.404245 where: bonds (distance) C4'-P energy: -42.780 bonds (distance) P-C4' energy: -50.818 flat angles C4'-P-C4' energy: -53.224 flat angles P-C4'-P energy: -31.686 tors. eta vs tors. theta energy: -75.896 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -1041.806904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.806904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.606904 (E_RNA) where: Base-Base interactions energy: -638.336 where: short stacking energy: -265.040 Base-Backbone interact. energy: -0.266 local terms energy: -270.005278 where: bonds (distance) C4'-P energy: -51.833 bonds (distance) P-C4' energy: -46.759 flat angles C4'-P-C4' energy: -58.489 flat angles P-C4'-P energy: -33.465 tors. eta vs tors. theta energy: -79.459 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -960.601016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.601016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.601016 (E_RNA) where: Base-Base interactions energy: -583.315 where: short stacking energy: -225.723 Base-Backbone interact. energy: -2.192 local terms energy: -240.094116 where: bonds (distance) C4'-P energy: -34.714 bonds (distance) P-C4' energy: -50.342 flat angles C4'-P-C4' energy: -51.827 flat angles P-C4'-P energy: -45.783 tors. eta vs tors. theta energy: -57.428 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -897.745784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.745784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.545784 (E_RNA) where: Base-Base interactions energy: -541.646 where: short stacking energy: -225.067 Base-Backbone interact. energy: -0.611 local terms energy: -222.288296 where: bonds (distance) C4'-P energy: -33.713 bonds (distance) P-C4' energy: -50.562 flat angles C4'-P-C4' energy: -44.537 flat angles P-C4'-P energy: -31.841 tors. eta vs tors. theta energy: -61.635 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -853.188615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.188615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.388615 (E_RNA) where: Base-Base interactions energy: -481.960 where: short stacking energy: -221.527 Base-Backbone interact. energy: -0.817 local terms energy: -233.612391 where: bonds (distance) C4'-P energy: -44.064 bonds (distance) P-C4' energy: -30.053 flat angles C4'-P-C4' energy: -58.262 flat angles P-C4'-P energy: -38.372 tors. eta vs tors. theta energy: -62.861 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -804.797329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.797329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.797329 (E_RNA) where: Base-Base interactions energy: -475.074 where: short stacking energy: -218.649 Base-Backbone interact. energy: 3.110 local terms energy: -197.833714 where: bonds (distance) C4'-P energy: -29.808 bonds (distance) P-C4' energy: -35.274 flat angles C4'-P-C4' energy: -45.210 flat angles P-C4'-P energy: -34.195 tors. eta vs tors. theta energy: -53.348 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -724.200583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.200583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.600583 (E_RNA) where: Base-Base interactions energy: -413.112 where: short stacking energy: -165.936 Base-Backbone interact. energy: 2.960 local terms energy: -184.448717 where: bonds (distance) C4'-P energy: -43.396 bonds (distance) P-C4' energy: -41.059 flat angles C4'-P-C4' energy: -35.254 flat angles P-C4'-P energy: -23.380 tors. eta vs tors. theta energy: -41.360 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -1084.118700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.118700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.318700 (E_RNA) where: Base-Base interactions energy: -654.921 where: short stacking energy: -274.291 Base-Backbone interact. energy: -0.390 local terms energy: -292.007892 where: bonds (distance) C4'-P energy: -45.939 bonds (distance) P-C4' energy: -62.289 flat angles C4'-P-C4' energy: -62.385 flat angles P-C4'-P energy: -42.403 tors. eta vs tors. theta energy: -78.992 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -1061.140396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.140396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.140396 (E_RNA) where: Base-Base interactions energy: -647.660 where: short stacking energy: -273.454 Base-Backbone interact. energy: -0.524 local terms energy: -277.955998 where: bonds (distance) C4'-P energy: -44.467 bonds (distance) P-C4' energy: -51.053 flat angles C4'-P-C4' energy: -55.495 flat angles P-C4'-P energy: -44.258 tors. eta vs tors. theta energy: -82.684 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -1061.311053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.311053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.311053 (E_RNA) where: Base-Base interactions energy: -645.152 where: short stacking energy: -267.008 Base-Backbone interact. energy: -0.587 local terms energy: -280.572049 where: bonds (distance) C4'-P energy: -39.082 bonds (distance) P-C4' energy: -58.460 flat angles C4'-P-C4' energy: -59.578 flat angles P-C4'-P energy: -42.411 tors. eta vs tors. theta energy: -81.041 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -1031.429654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.429654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.229654 (E_RNA) where: Base-Base interactions energy: -641.247 where: short stacking energy: -279.216 Base-Backbone interact. energy: -0.267 local terms energy: -256.716201 where: bonds (distance) C4'-P energy: -41.299 bonds (distance) P-C4' energy: -45.297 flat angles C4'-P-C4' energy: -55.815 flat angles P-C4'-P energy: -35.221 tors. eta vs tors. theta energy: -79.084 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -1025.253918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.253918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.253918 (E_RNA) where: Base-Base interactions energy: -624.637 where: short stacking energy: -257.356 Base-Backbone interact. energy: 1.606 local terms energy: -267.222982 where: bonds (distance) C4'-P energy: -48.722 bonds (distance) P-C4' energy: -52.150 flat angles C4'-P-C4' energy: -53.694 flat angles P-C4'-P energy: -40.183 tors. eta vs tors. theta energy: -72.474 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -948.192134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.192134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.192134 (E_RNA) where: Base-Base interactions energy: -565.139 where: short stacking energy: -244.519 Base-Backbone interact. energy: -1.238 local terms energy: -246.815091 where: bonds (distance) C4'-P energy: -48.352 bonds (distance) P-C4' energy: -50.978 flat angles C4'-P-C4' energy: -52.028 flat angles P-C4'-P energy: -34.974 tors. eta vs tors. theta energy: -60.483 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -890.438597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.438597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.638597 (E_RNA) where: Base-Base interactions energy: -523.329 where: short stacking energy: -224.590 Base-Backbone interact. energy: -1.609 local terms energy: -228.700276 where: bonds (distance) C4'-P energy: -43.269 bonds (distance) P-C4' energy: -52.552 flat angles C4'-P-C4' energy: -33.403 flat angles P-C4'-P energy: -36.856 tors. eta vs tors. theta energy: -62.621 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -823.240801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.240801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.240801 (E_RNA) where: Base-Base interactions energy: -468.934 where: short stacking energy: -189.152 Base-Backbone interact. energy: -2.224 local terms energy: -217.083731 where: bonds (distance) C4'-P energy: -43.220 bonds (distance) P-C4' energy: -43.856 flat angles C4'-P-C4' energy: -51.434 flat angles P-C4'-P energy: -31.830 tors. eta vs tors. theta energy: -46.743 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -805.740197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.740197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.740197 (E_RNA) where: Base-Base interactions energy: -437.112 where: short stacking energy: -193.882 Base-Backbone interact. energy: -0.732 local terms energy: -232.895835 where: bonds (distance) C4'-P energy: -44.002 bonds (distance) P-C4' energy: -41.460 flat angles C4'-P-C4' energy: -53.033 flat angles P-C4'-P energy: -37.899 tors. eta vs tors. theta energy: -56.501 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -726.866210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.866210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.666210 (E_RNA) where: Base-Base interactions energy: -410.308 where: short stacking energy: -163.086 Base-Backbone interact. energy: -1.435 local terms energy: -181.923636 where: bonds (distance) C4'-P energy: -40.927 bonds (distance) P-C4' energy: -50.427 flat angles C4'-P-C4' energy: -36.120 flat angles P-C4'-P energy: -22.064 tors. eta vs tors. theta energy: -32.384 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -1085.925803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.925803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.725803 (E_RNA) where: Base-Base interactions energy: -655.514 where: short stacking energy: -282.450 Base-Backbone interact. energy: -0.653 local terms energy: -296.558685 where: bonds (distance) C4'-P energy: -46.171 bonds (distance) P-C4' energy: -65.340 flat angles C4'-P-C4' energy: -59.818 flat angles P-C4'-P energy: -41.497 tors. eta vs tors. theta energy: -83.732 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -1063.563741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.563741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.563741 (E_RNA) where: Base-Base interactions energy: -640.858 where: short stacking energy: -275.688 Base-Backbone interact. energy: 1.390 local terms energy: -289.095752 where: bonds (distance) C4'-P energy: -51.393 bonds (distance) P-C4' energy: -61.264 flat angles C4'-P-C4' energy: -56.297 flat angles P-C4'-P energy: -41.126 tors. eta vs tors. theta energy: -79.015 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -1062.220839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.220839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.220839 (E_RNA) where: Base-Base interactions energy: -641.845 where: short stacking energy: -278.674 Base-Backbone interact. energy: 0.074 local terms energy: -285.449676 where: bonds (distance) C4'-P energy: -47.072 bonds (distance) P-C4' energy: -52.905 flat angles C4'-P-C4' energy: -61.341 flat angles P-C4'-P energy: -42.539 tors. eta vs tors. theta energy: -81.592 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -1049.350058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.350058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.350058 (E_RNA) where: Base-Base interactions energy: -644.401 where: short stacking energy: -279.712 Base-Backbone interact. energy: -0.329 local terms energy: -269.619131 where: bonds (distance) C4'-P energy: -47.021 bonds (distance) P-C4' energy: -42.215 flat angles C4'-P-C4' energy: -56.769 flat angles P-C4'-P energy: -40.265 tors. eta vs tors. theta energy: -83.349 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -1013.443328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.443328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.443328 (E_RNA) where: Base-Base interactions energy: -618.714 where: short stacking energy: -257.603 Base-Backbone interact. energy: -0.366 local terms energy: -259.363142 where: bonds (distance) C4'-P energy: -47.790 bonds (distance) P-C4' energy: -41.533 flat angles C4'-P-C4' energy: -58.205 flat angles P-C4'-P energy: -35.541 tors. eta vs tors. theta energy: -76.295 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -897.740492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.740492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.740492 (E_RNA) where: Base-Base interactions energy: -534.029 where: short stacking energy: -224.877 Base-Backbone interact. energy: -0.039 local terms energy: -228.673230 where: bonds (distance) C4'-P energy: -40.682 bonds (distance) P-C4' energy: -46.328 flat angles C4'-P-C4' energy: -52.302 flat angles P-C4'-P energy: -35.871 tors. eta vs tors. theta energy: -53.491 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -868.343343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.343343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.143343 (E_RNA) where: Base-Base interactions energy: -495.911 where: short stacking energy: -218.139 Base-Backbone interact. energy: 0.115 local terms energy: -239.347244 where: bonds (distance) C4'-P energy: -41.587 bonds (distance) P-C4' energy: -47.922 flat angles C4'-P-C4' energy: -52.091 flat angles P-C4'-P energy: -46.159 tors. eta vs tors. theta energy: -51.587 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -808.846342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.846342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.046342 (E_RNA) where: Base-Base interactions energy: -472.641 where: short stacking energy: -201.993 Base-Backbone interact. energy: 0.024 local terms energy: -199.430067 where: bonds (distance) C4'-P energy: -37.679 bonds (distance) P-C4' energy: -42.605 flat angles C4'-P-C4' energy: -44.774 flat angles P-C4'-P energy: -30.187 tors. eta vs tors. theta energy: -44.185 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -804.050482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.050482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.250482 (E_RNA) where: Base-Base interactions energy: -459.371 where: short stacking energy: -206.835 Base-Backbone interact. energy: -0.861 local terms energy: -207.018560 where: bonds (distance) C4'-P energy: -33.246 bonds (distance) P-C4' energy: -48.388 flat angles C4'-P-C4' energy: -47.867 flat angles P-C4'-P energy: -26.621 tors. eta vs tors. theta energy: -50.897 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -759.933126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.933126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.933126 (E_RNA) where: Base-Base interactions energy: -415.850 where: short stacking energy: -166.994 Base-Backbone interact. energy: 0.949 local terms energy: -210.032576 where: bonds (distance) C4'-P energy: -43.122 bonds (distance) P-C4' energy: -46.996 flat angles C4'-P-C4' energy: -44.201 flat angles P-C4'-P energy: -28.925 tors. eta vs tors. theta energy: -46.787 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -1084.033243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.033243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.033243 (E_RNA) where: Base-Base interactions energy: -661.503 where: short stacking energy: -278.774 Base-Backbone interact. energy: -1.490 local terms energy: -286.040050 where: bonds (distance) C4'-P energy: -52.678 bonds (distance) P-C4' energy: -53.530 flat angles C4'-P-C4' energy: -61.477 flat angles P-C4'-P energy: -40.780 tors. eta vs tors. theta energy: -77.575 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -1055.851568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.851568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.051568 (E_RNA) where: Base-Base interactions energy: -628.757 where: short stacking energy: -272.226 Base-Backbone interact. energy: -0.028 local terms energy: -290.266498 where: bonds (distance) C4'-P energy: -51.181 bonds (distance) P-C4' energy: -59.052 flat angles C4'-P-C4' energy: -61.100 flat angles P-C4'-P energy: -42.273 tors. eta vs tors. theta energy: -76.660 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -1043.186826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.186826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.386826 (E_RNA) where: Base-Base interactions energy: -625.172 where: short stacking energy: -269.618 Base-Backbone interact. energy: -0.162 local terms energy: -281.052539 where: bonds (distance) C4'-P energy: -49.130 bonds (distance) P-C4' energy: -54.675 flat angles C4'-P-C4' energy: -57.224 flat angles P-C4'-P energy: -36.753 tors. eta vs tors. theta energy: -83.270 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -1051.424138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.424138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.624138 (E_RNA) where: Base-Base interactions energy: -647.913 where: short stacking energy: -268.935 Base-Backbone interact. energy: -1.765 local terms energy: -264.946316 where: bonds (distance) C4'-P energy: -43.522 bonds (distance) P-C4' energy: -47.149 flat angles C4'-P-C4' energy: -55.225 flat angles P-C4'-P energy: -38.086 tors. eta vs tors. theta energy: -80.964 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -1026.941502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.941502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.941502 (E_RNA) where: Base-Base interactions energy: -620.937 where: short stacking energy: -269.267 Base-Backbone interact. energy: -0.729 local terms energy: -270.275717 where: bonds (distance) C4'-P energy: -45.508 bonds (distance) P-C4' energy: -43.390 flat angles C4'-P-C4' energy: -60.484 flat angles P-C4'-P energy: -39.328 tors. eta vs tors. theta energy: -81.566 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -867.136412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.136412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.936412 (E_RNA) where: Base-Base interactions energy: -502.951 where: short stacking energy: -223.754 Base-Backbone interact. energy: 0.800 local terms energy: -231.785490 where: bonds (distance) C4'-P energy: -48.499 bonds (distance) P-C4' energy: -43.524 flat angles C4'-P-C4' energy: -50.358 flat angles P-C4'-P energy: -35.323 tors. eta vs tors. theta energy: -54.080 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -890.454157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.454157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.454157 (E_RNA) where: Base-Base interactions energy: -509.094 where: short stacking energy: -214.798 Base-Backbone interact. energy: -0.653 local terms energy: -245.707206 where: bonds (distance) C4'-P energy: -46.157 bonds (distance) P-C4' energy: -51.257 flat angles C4'-P-C4' energy: -57.529 flat angles P-C4'-P energy: -33.764 tors. eta vs tors. theta energy: -57.001 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -834.197045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.197045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.197045 (E_RNA) where: Base-Base interactions energy: -479.419 where: short stacking energy: -206.208 Base-Backbone interact. energy: -0.226 local terms energy: -219.552103 where: bonds (distance) C4'-P energy: -41.839 bonds (distance) P-C4' energy: -37.700 flat angles C4'-P-C4' energy: -47.782 flat angles P-C4'-P energy: -26.929 tors. eta vs tors. theta energy: -65.301 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -819.734267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.734267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.934267 (E_RNA) where: Base-Base interactions energy: -477.333 where: short stacking energy: -199.333 Base-Backbone interact. energy: -0.783 local terms energy: -213.818406 where: bonds (distance) C4'-P energy: -33.294 bonds (distance) P-C4' energy: -52.054 flat angles C4'-P-C4' energy: -45.009 flat angles P-C4'-P energy: -20.898 tors. eta vs tors. theta energy: -62.563 Dist. restrs. and SS energy: -127.800 (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: 239 Temperature: 1.350000 Total energy: -714.596412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.596412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.996412 (E_RNA) where: Base-Base interactions energy: -401.748 where: short stacking energy: -159.819 Base-Backbone interact. energy: -3.688 local terms energy: -179.560085 where: bonds (distance) C4'-P energy: -27.907 bonds (distance) P-C4' energy: -46.331 flat angles C4'-P-C4' energy: -40.806 flat angles P-C4'-P energy: -27.293 tors. eta vs tors. theta energy: -37.224 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -1083.310710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.310710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.510710 (E_RNA) where: Base-Base interactions energy: -652.669 where: short stacking energy: -277.463 Base-Backbone interact. energy: -0.572 local terms energy: -293.269440 where: bonds (distance) C4'-P energy: -56.064 bonds (distance) P-C4' energy: -60.352 flat angles C4'-P-C4' energy: -58.769 flat angles P-C4'-P energy: -39.714 tors. eta vs tors. theta energy: -78.370 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -1067.094018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.094018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.294018 (E_RNA) where: Base-Base interactions energy: -641.548 where: short stacking energy: -288.335 Base-Backbone interact. energy: -0.267 local terms energy: -288.479037 where: bonds (distance) C4'-P energy: -57.863 bonds (distance) P-C4' energy: -43.628 flat angles C4'-P-C4' energy: -59.293 flat angles P-C4'-P energy: -43.387 tors. eta vs tors. theta energy: -84.307 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -1057.279850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.279850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.279850 (E_RNA) where: Base-Base interactions energy: -647.338 where: short stacking energy: -284.151 Base-Backbone interact. energy: -0.298 local terms energy: -274.644107 where: bonds (distance) C4'-P energy: -45.101 bonds (distance) P-C4' energy: -45.239 flat angles C4'-P-C4' energy: -57.618 flat angles P-C4'-P energy: -45.551 tors. eta vs tors. theta energy: -81.136 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -1027.075875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.075875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.075875 (E_RNA) where: Base-Base interactions energy: -613.802 where: short stacking energy: -258.739 Base-Backbone interact. energy: -0.427 local terms energy: -277.846324 where: bonds (distance) C4'-P energy: -51.693 bonds (distance) P-C4' energy: -53.997 flat angles C4'-P-C4' energy: -56.017 flat angles P-C4'-P energy: -36.534 tors. eta vs tors. theta energy: -79.606 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -1000.295728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.295728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.295728 (E_RNA) where: Base-Base interactions energy: -609.722 where: short stacking energy: -252.158 Base-Backbone interact. energy: -0.021 local terms energy: -255.552580 where: bonds (distance) C4'-P energy: -41.483 bonds (distance) P-C4' energy: -49.938 flat angles C4'-P-C4' energy: -52.889 flat angles P-C4'-P energy: -45.132 tors. eta vs tors. theta energy: -66.111 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -871.064400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.064400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.864400 (E_RNA) where: Base-Base interactions energy: -506.822 where: short stacking energy: -214.839 Base-Backbone interact. energy: 1.290 local terms energy: -232.332482 where: bonds (distance) C4'-P energy: -49.206 bonds (distance) P-C4' energy: -35.982 flat angles C4'-P-C4' energy: -53.245 flat angles P-C4'-P energy: -28.410 tors. eta vs tors. theta energy: -65.488 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -860.399477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.399477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.399477 (E_RNA) where: Base-Base interactions energy: -497.671 where: short stacking energy: -225.380 Base-Backbone interact. energy: -1.123 local terms energy: -226.606048 where: bonds (distance) C4'-P energy: -39.467 bonds (distance) P-C4' energy: -44.773 flat angles C4'-P-C4' energy: -46.305 flat angles P-C4'-P energy: -32.452 tors. eta vs tors. theta energy: -63.609 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -907.565860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.565860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.365860 (E_RNA) where: Base-Base interactions energy: -525.604 where: short stacking energy: -225.083 Base-Backbone interact. energy: -1.036 local terms energy: -247.726173 where: bonds (distance) C4'-P energy: -45.525 bonds (distance) P-C4' energy: -45.881 flat angles C4'-P-C4' energy: -51.977 flat angles P-C4'-P energy: -35.942 tors. eta vs tors. theta energy: -68.401 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -736.886611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.886611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.686611 (E_RNA) where: Base-Base interactions energy: -413.684 where: short stacking energy: -162.065 Base-Backbone interact. energy: 2.604 local terms energy: -192.606424 where: bonds (distance) C4'-P energy: -28.631 bonds (distance) P-C4' energy: -32.080 flat angles C4'-P-C4' energy: -51.693 flat angles P-C4'-P energy: -37.934 tors. eta vs tors. theta energy: -42.268 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -801.688890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.688890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.688890 (E_RNA) where: Base-Base interactions energy: -449.501 where: short stacking energy: -182.927 Base-Backbone interact. energy: 1.782 local terms energy: -218.969450 where: bonds (distance) C4'-P energy: -46.751 bonds (distance) P-C4' energy: -34.321 flat angles C4'-P-C4' energy: -48.235 flat angles P-C4'-P energy: -37.342 tors. eta vs tors. theta energy: -52.320 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -1097.287811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.287811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.087811 (E_RNA) where: Base-Base interactions energy: -665.468 where: short stacking energy: -300.746 Base-Backbone interact. energy: -0.147 local terms energy: -298.473394 where: bonds (distance) C4'-P energy: -46.659 bonds (distance) P-C4' energy: -59.689 flat angles C4'-P-C4' energy: -60.849 flat angles P-C4'-P energy: -44.062 tors. eta vs tors. theta energy: -87.214 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -1063.042471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.042471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.242471 (E_RNA) where: Base-Base interactions energy: -641.173 where: short stacking energy: -277.229 Base-Backbone interact. energy: -0.197 local terms energy: -284.872077 where: bonds (distance) C4'-P energy: -45.502 bonds (distance) P-C4' energy: -49.890 flat angles C4'-P-C4' energy: -63.977 flat angles P-C4'-P energy: -44.053 tors. eta vs tors. theta energy: -81.450 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -1047.006841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.006841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.206841 (E_RNA) where: Base-Base interactions energy: -635.809 where: short stacking energy: -275.504 Base-Backbone interact. energy: -1.827 local terms energy: -272.571032 where: bonds (distance) C4'-P energy: -51.525 bonds (distance) P-C4' energy: -48.872 flat angles C4'-P-C4' energy: -59.297 flat angles P-C4'-P energy: -32.268 tors. eta vs tors. theta energy: -80.610 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -1034.420254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.420254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.620254 (E_RNA) where: Base-Base interactions energy: -646.713 where: short stacking energy: -265.235 Base-Backbone interact. energy: 2.439 local terms energy: -253.345808 where: bonds (distance) C4'-P energy: -45.396 bonds (distance) P-C4' energy: -46.244 flat angles C4'-P-C4' energy: -58.420 flat angles P-C4'-P energy: -28.691 tors. eta vs tors. theta energy: -74.595 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -1007.843416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.843416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.043416 (E_RNA) where: Base-Base interactions energy: -612.273 where: short stacking energy: -237.996 Base-Backbone interact. energy: -1.157 local terms energy: -257.613243 where: bonds (distance) C4'-P energy: -45.528 bonds (distance) P-C4' energy: -47.100 flat angles C4'-P-C4' energy: -48.399 flat angles P-C4'-P energy: -40.883 tors. eta vs tors. theta energy: -75.703 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -895.512019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.512019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.512019 (E_RNA) where: Base-Base interactions energy: -512.290 where: short stacking energy: -225.823 Base-Backbone interact. energy: -0.424 local terms energy: -247.798129 where: bonds (distance) C4'-P energy: -55.103 bonds (distance) P-C4' energy: -46.031 flat angles C4'-P-C4' energy: -52.324 flat angles P-C4'-P energy: -34.405 tors. eta vs tors. theta energy: -59.935 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -857.022849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.022849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.222849 (E_RNA) where: Base-Base interactions energy: -495.698 where: short stacking energy: -230.597 Base-Backbone interact. energy: -0.175 local terms energy: -224.350291 where: bonds (distance) C4'-P energy: -42.450 bonds (distance) P-C4' energy: -38.535 flat angles C4'-P-C4' energy: -48.619 flat angles P-C4'-P energy: -30.885 tors. eta vs tors. theta energy: -63.861 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -889.484570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.484570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.484570 (E_RNA) where: Base-Base interactions energy: -515.094 where: short stacking energy: -216.518 Base-Backbone interact. energy: 1.726 local terms energy: -241.116830 where: bonds (distance) C4'-P energy: -45.455 bonds (distance) P-C4' energy: -39.354 flat angles C4'-P-C4' energy: -56.596 flat angles P-C4'-P energy: -26.620 tors. eta vs tors. theta energy: -73.092 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -742.582317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.582317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.582317 (E_RNA) where: Base-Base interactions energy: -408.956 where: short stacking energy: -154.391 Base-Backbone interact. energy: -2.618 local terms energy: -196.008979 where: bonds (distance) C4'-P energy: -49.564 bonds (distance) P-C4' energy: -45.197 flat angles C4'-P-C4' energy: -35.704 flat angles P-C4'-P energy: -37.926 tors. eta vs tors. theta energy: -27.618 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -779.976797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.976797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.776797 (E_RNA) where: Base-Base interactions energy: -430.473 where: short stacking energy: -188.699 Base-Backbone interact. energy: 5.254 local terms energy: -221.558126 where: bonds (distance) C4'-P energy: -50.128 bonds (distance) P-C4' energy: -48.715 flat angles C4'-P-C4' energy: -37.988 flat angles P-C4'-P energy: -31.851 tors. eta vs tors. theta energy: -52.876 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -1108.837015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.837015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.037015 (E_RNA) where: Base-Base interactions energy: -678.990 where: short stacking energy: -292.470 Base-Backbone interact. energy: -0.330 local terms energy: -292.716939 where: bonds (distance) C4'-P energy: -51.846 bonds (distance) P-C4' energy: -54.853 flat angles C4'-P-C4' energy: -60.947 flat angles P-C4'-P energy: -42.646 tors. eta vs tors. theta energy: -82.424 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -1083.223966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.223966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.423966 (E_RNA) where: Base-Base interactions energy: -664.774 where: short stacking energy: -288.262 Base-Backbone interact. energy: -0.814 local terms energy: -280.836399 where: bonds (distance) C4'-P energy: -46.351 bonds (distance) P-C4' energy: -52.642 flat angles C4'-P-C4' energy: -61.582 flat angles P-C4'-P energy: -42.156 tors. eta vs tors. theta energy: -78.105 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -1042.275341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.275341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.475341 (E_RNA) where: Base-Base interactions energy: -633.091 where: short stacking energy: -267.712 Base-Backbone interact. energy: -1.104 local terms energy: -271.279692 where: bonds (distance) C4'-P energy: -46.757 bonds (distance) P-C4' energy: -51.145 flat angles C4'-P-C4' energy: -52.034 flat angles P-C4'-P energy: -36.155 tors. eta vs tors. theta energy: -85.190 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -1041.640167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.640167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.840167 (E_RNA) where: Base-Base interactions energy: -629.036 where: short stacking energy: -261.388 Base-Backbone interact. energy: 0.247 local terms energy: -276.051295 where: bonds (distance) C4'-P energy: -50.859 bonds (distance) P-C4' energy: -51.341 flat angles C4'-P-C4' energy: -55.180 flat angles P-C4'-P energy: -44.396 tors. eta vs tors. theta energy: -74.276 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -1012.607958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.607958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.607958 (E_RNA) where: Base-Base interactions energy: -613.015 where: short stacking energy: -261.001 Base-Backbone interact. energy: -0.285 local terms energy: -264.307273 where: bonds (distance) C4'-P energy: -45.648 bonds (distance) P-C4' energy: -47.144 flat angles C4'-P-C4' energy: -51.103 flat angles P-C4'-P energy: -45.081 tors. eta vs tors. theta energy: -75.330 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -891.965910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.965910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.765910 (E_RNA) where: Base-Base interactions energy: -521.257 where: short stacking energy: -220.892 Base-Backbone interact. energy: -1.594 local terms energy: -235.915269 where: bonds (distance) C4'-P energy: -49.810 bonds (distance) P-C4' energy: -43.379 flat angles C4'-P-C4' energy: -53.387 flat angles P-C4'-P energy: -33.571 tors. eta vs tors. theta energy: -55.768 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -914.130478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.130478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.330478 (E_RNA) where: Base-Base interactions energy: -546.970 where: short stacking energy: -233.300 Base-Backbone interact. energy: -0.588 local terms energy: -229.772595 where: bonds (distance) C4'-P energy: -43.194 bonds (distance) P-C4' energy: -32.413 flat angles C4'-P-C4' energy: -51.701 flat angles P-C4'-P energy: -36.177 tors. eta vs tors. theta energy: -66.288 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -851.900505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.900505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.100505 (E_RNA) where: Base-Base interactions energy: -493.889 where: short stacking energy: -205.671 Base-Backbone interact. energy: 0.005 local terms energy: -221.216721 where: bonds (distance) C4'-P energy: -44.232 bonds (distance) P-C4' energy: -48.810 flat angles C4'-P-C4' energy: -39.022 flat angles P-C4'-P energy: -34.098 tors. eta vs tors. theta energy: -55.054 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -777.078237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.078237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.678237 (E_RNA) where: Base-Base interactions energy: -444.737 where: short stacking energy: -179.160 Base-Backbone interact. energy: -0.497 local terms energy: -200.444965 where: bonds (distance) C4'-P energy: -47.469 bonds (distance) P-C4' energy: -43.153 flat angles C4'-P-C4' energy: -40.340 flat angles P-C4'-P energy: -29.901 tors. eta vs tors. theta energy: -39.583 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -720.290106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.290106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.690106 (E_RNA) where: Base-Base interactions energy: -405.216 where: short stacking energy: -160.856 Base-Backbone interact. energy: -1.077 local terms energy: -184.397469 where: bonds (distance) C4'-P energy: -35.482 bonds (distance) P-C4' energy: -47.724 flat angles C4'-P-C4' energy: -40.656 flat angles P-C4'-P energy: -25.456 tors. eta vs tors. theta energy: -35.080 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -1105.438681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.438681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.638681 (E_RNA) where: Base-Base interactions energy: -681.916 where: short stacking energy: -298.463 Base-Backbone interact. energy: 0.103 local terms energy: -286.825330 where: bonds (distance) C4'-P energy: -47.699 bonds (distance) P-C4' energy: -57.023 flat angles C4'-P-C4' energy: -58.508 flat angles P-C4'-P energy: -40.712 tors. eta vs tors. theta energy: -82.883 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -1053.513286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.513286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.713286 (E_RNA) where: Base-Base interactions energy: -639.587 where: short stacking energy: -276.269 Base-Backbone interact. energy: -0.576 local terms energy: -276.550736 where: bonds (distance) C4'-P energy: -49.894 bonds (distance) P-C4' energy: -50.438 flat angles C4'-P-C4' energy: -54.719 flat angles P-C4'-P energy: -40.041 tors. eta vs tors. theta energy: -81.459 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -1045.028208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.028208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.628208 (E_RNA) where: Base-Base interactions energy: -639.356 where: short stacking energy: -290.963 Base-Backbone interact. energy: -0.429 local terms energy: -273.842425 where: bonds (distance) C4'-P energy: -46.524 bonds (distance) P-C4' energy: -49.594 flat angles C4'-P-C4' energy: -58.453 flat angles P-C4'-P energy: -39.229 tors. eta vs tors. theta energy: -80.042 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -1026.613169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.613169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.413169 (E_RNA) where: Base-Base interactions energy: -633.360 where: short stacking energy: -266.191 Base-Backbone interact. energy: -0.093 local terms energy: -259.960645 where: bonds (distance) C4'-P energy: -38.766 bonds (distance) P-C4' energy: -55.635 flat angles C4'-P-C4' energy: -53.570 flat angles P-C4'-P energy: -37.809 tors. eta vs tors. theta energy: -74.180 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -996.772380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.772380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.972380 (E_RNA) where: Base-Base interactions energy: -599.083 where: short stacking energy: -247.370 Base-Backbone interact. energy: -1.133 local terms energy: -259.756394 where: bonds (distance) C4'-P energy: -54.583 bonds (distance) P-C4' energy: -46.023 flat angles C4'-P-C4' energy: -56.558 flat angles P-C4'-P energy: -33.135 tors. eta vs tors. theta energy: -69.457 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -926.117634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.117634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.517634 (E_RNA) where: Base-Base interactions energy: -548.107 where: short stacking energy: -223.271 Base-Backbone interact. energy: -0.346 local terms energy: -248.065034 where: bonds (distance) C4'-P energy: -45.019 bonds (distance) P-C4' energy: -51.633 flat angles C4'-P-C4' energy: -52.645 flat angles P-C4'-P energy: -33.095 tors. eta vs tors. theta energy: -65.673 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -870.139141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.139141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.139141 (E_RNA) where: Base-Base interactions energy: -506.216 where: short stacking energy: -212.282 Base-Backbone interact. energy: 3.172 local terms energy: -232.094997 where: bonds (distance) C4'-P energy: -46.174 bonds (distance) P-C4' energy: -46.130 flat angles C4'-P-C4' energy: -55.894 flat angles P-C4'-P energy: -30.038 tors. eta vs tors. theta energy: -53.858 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -844.897930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.897930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.097930 (E_RNA) where: Base-Base interactions energy: -481.837 where: short stacking energy: -211.643 Base-Backbone interact. energy: -0.135 local terms energy: -226.126482 where: bonds (distance) C4'-P energy: -37.211 bonds (distance) P-C4' energy: -48.432 flat angles C4'-P-C4' energy: -44.990 flat angles P-C4'-P energy: -32.794 tors. eta vs tors. theta energy: -62.699 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -800.978289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.978289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.178289 (E_RNA) where: Base-Base interactions energy: -462.781 where: short stacking energy: -184.942 Base-Backbone interact. energy: -2.350 local terms energy: -199.046759 where: bonds (distance) C4'-P energy: -25.247 bonds (distance) P-C4' energy: -45.407 flat angles C4'-P-C4' energy: -48.636 flat angles P-C4'-P energy: -32.414 tors. eta vs tors. theta energy: -47.342 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -729.441971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.441971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.441971 (E_RNA) where: Base-Base interactions energy: -403.487 where: short stacking energy: -174.599 Base-Backbone interact. energy: -0.708 local terms energy: -190.247787 where: bonds (distance) C4'-P energy: -48.638 bonds (distance) P-C4' energy: -43.763 flat angles C4'-P-C4' energy: -45.196 flat angles P-C4'-P energy: -28.405 tors. eta vs tors. theta energy: -24.247 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -1091.734643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.734643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.934643 (E_RNA) where: Base-Base interactions energy: -656.117 where: short stacking energy: -283.616 Base-Backbone interact. energy: 1.988 local terms energy: -300.805961 where: bonds (distance) C4'-P energy: -52.219 bonds (distance) P-C4' energy: -55.133 flat angles C4'-P-C4' energy: -59.724 flat angles P-C4'-P energy: -41.517 tors. eta vs tors. theta energy: -92.212 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -1080.673251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.673251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.873251 (E_RNA) where: Base-Base interactions energy: -662.336 where: short stacking energy: -270.134 Base-Backbone interact. energy: -0.026 local terms energy: -281.511230 where: bonds (distance) C4'-P energy: -44.412 bonds (distance) P-C4' energy: -57.902 flat angles C4'-P-C4' energy: -55.765 flat angles P-C4'-P energy: -44.492 tors. eta vs tors. theta energy: -78.940 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -1064.129027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.129027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.329027 (E_RNA) where: Base-Base interactions energy: -651.228 where: short stacking energy: -287.805 Base-Backbone interact. energy: -1.401 local terms energy: -274.699323 where: bonds (distance) C4'-P energy: -45.720 bonds (distance) P-C4' energy: -53.858 flat angles C4'-P-C4' energy: -55.578 flat angles P-C4'-P energy: -38.346 tors. eta vs tors. theta energy: -81.198 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -1028.926046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.926046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.926046 (E_RNA) where: Base-Base interactions energy: -626.985 where: short stacking energy: -264.525 Base-Backbone interact. energy: -1.530 local terms energy: -265.410852 where: bonds (distance) C4'-P energy: -42.341 bonds (distance) P-C4' energy: -48.074 flat angles C4'-P-C4' energy: -53.635 flat angles P-C4'-P energy: -38.124 tors. eta vs tors. theta energy: -83.237 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -960.282549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.282549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.482549 (E_RNA) where: Base-Base interactions energy: -566.962 where: short stacking energy: -260.225 Base-Backbone interact. energy: -0.216 local terms energy: -256.304060 where: bonds (distance) C4'-P energy: -54.112 bonds (distance) P-C4' energy: -44.469 flat angles C4'-P-C4' energy: -48.815 flat angles P-C4'-P energy: -30.175 tors. eta vs tors. theta energy: -78.733 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -977.754978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.754978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.754978 (E_RNA) where: Base-Base interactions energy: -579.737 where: short stacking energy: -243.872 Base-Backbone interact. energy: -0.797 local terms energy: -262.220181 where: bonds (distance) C4'-P energy: -40.444 bonds (distance) P-C4' energy: -50.520 flat angles C4'-P-C4' energy: -59.612 flat angles P-C4'-P energy: -37.316 tors. eta vs tors. theta energy: -74.328 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -870.534367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.534367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.734367 (E_RNA) where: Base-Base interactions energy: -492.030 where: short stacking energy: -213.380 Base-Backbone interact. energy: -0.324 local terms energy: -241.380030 where: bonds (distance) C4'-P energy: -49.366 bonds (distance) P-C4' energy: -47.962 flat angles C4'-P-C4' energy: -45.899 flat angles P-C4'-P energy: -38.003 tors. eta vs tors. theta energy: -60.150 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -817.822120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.822120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.022120 (E_RNA) where: Base-Base interactions energy: -455.751 where: short stacking energy: -198.441 Base-Backbone interact. energy: -0.744 local terms energy: -224.527757 where: bonds (distance) C4'-P energy: -43.115 bonds (distance) P-C4' energy: -46.199 flat angles C4'-P-C4' energy: -42.374 flat angles P-C4'-P energy: -36.849 tors. eta vs tors. theta energy: -55.991 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -734.428813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.428813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.428813 (E_RNA) where: Base-Base interactions energy: -409.282 where: short stacking energy: -156.214 Base-Backbone interact. energy: 1.808 local terms energy: -191.954084 where: bonds (distance) C4'-P energy: -45.146 bonds (distance) P-C4' energy: -55.323 flat angles C4'-P-C4' energy: -47.345 flat angles P-C4'-P energy: -20.220 tors. eta vs tors. theta energy: -23.920 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -785.745055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.745055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.345055 (E_RNA) where: Base-Base interactions energy: -458.280 where: short stacking energy: -201.626 Base-Backbone interact. energy: 0.407 local terms energy: -196.471998 where: bonds (distance) C4'-P energy: -35.251 bonds (distance) P-C4' energy: -49.390 flat angles C4'-P-C4' energy: -40.373 flat angles P-C4'-P energy: -24.829 tors. eta vs tors. theta energy: -46.629 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -1089.127408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.127408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.927408 (E_RNA) where: Base-Base interactions energy: -652.172 where: short stacking energy: -293.496 Base-Backbone interact. energy: -0.419 local terms energy: -303.336365 where: bonds (distance) C4'-P energy: -53.129 bonds (distance) P-C4' energy: -58.827 flat angles C4'-P-C4' energy: -58.807 flat angles P-C4'-P energy: -41.273 tors. eta vs tors. theta energy: -91.300 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -1063.294835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.294835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.294835 (E_RNA) where: Base-Base interactions energy: -646.593 where: short stacking energy: -285.149 Base-Backbone interact. energy: -0.978 local terms energy: -280.723462 where: bonds (distance) C4'-P energy: -49.343 bonds (distance) P-C4' energy: -55.589 flat angles C4'-P-C4' energy: -60.315 flat angles P-C4'-P energy: -34.953 tors. eta vs tors. theta energy: -80.524 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -1058.151507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.151507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.151507 (E_RNA) where: Base-Base interactions energy: -642.656 where: short stacking energy: -262.595 Base-Backbone interact. energy: -0.005 local terms energy: -280.490056 where: bonds (distance) C4'-P energy: -53.425 bonds (distance) P-C4' energy: -53.755 flat angles C4'-P-C4' energy: -54.922 flat angles P-C4'-P energy: -40.651 tors. eta vs tors. theta energy: -77.736 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -1023.730407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.730407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.730407 (E_RNA) where: Base-Base interactions energy: -628.327 where: short stacking energy: -259.406 Base-Backbone interact. energy: -0.652 local terms energy: -259.750767 where: bonds (distance) C4'-P energy: -38.295 bonds (distance) P-C4' energy: -45.743 flat angles C4'-P-C4' energy: -63.570 flat angles P-C4'-P energy: -35.809 tors. eta vs tors. theta energy: -76.334 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -960.300625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.300625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.500625 (E_RNA) where: Base-Base interactions energy: -576.668 where: short stacking energy: -261.843 Base-Backbone interact. energy: 0.967 local terms energy: -247.799582 where: bonds (distance) C4'-P energy: -40.883 bonds (distance) P-C4' energy: -51.225 flat angles C4'-P-C4' energy: -47.067 flat angles P-C4'-P energy: -34.785 tors. eta vs tors. theta energy: -73.839 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -889.544687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.544687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.544687 (E_RNA) where: Base-Base interactions energy: -525.862 where: short stacking energy: -229.550 Base-Backbone interact. energy: -0.235 local terms energy: -228.446881 where: bonds (distance) C4'-P energy: -39.237 bonds (distance) P-C4' energy: -42.366 flat angles C4'-P-C4' energy: -48.085 flat angles P-C4'-P energy: -35.298 tors. eta vs tors. theta energy: -63.461 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -967.693642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.693642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.893642 (E_RNA) where: Base-Base interactions energy: -581.955 where: short stacking energy: -246.154 Base-Backbone interact. energy: 0.640 local terms energy: -249.578958 where: bonds (distance) C4'-P energy: -42.269 bonds (distance) P-C4' energy: -48.590 flat angles C4'-P-C4' energy: -56.317 flat angles P-C4'-P energy: -33.675 tors. eta vs tors. theta energy: -68.728 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -835.016253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.016253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.216253 (E_RNA) where: Base-Base interactions energy: -486.884 where: short stacking energy: -216.977 Base-Backbone interact. energy: -0.026 local terms energy: -211.306667 where: bonds (distance) C4'-P energy: -48.220 bonds (distance) P-C4' energy: -36.221 flat angles C4'-P-C4' energy: -46.138 flat angles P-C4'-P energy: -33.823 tors. eta vs tors. theta energy: -46.904 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -745.878431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.878431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.078431 (E_RNA) where: Base-Base interactions energy: -414.207 where: short stacking energy: -165.699 Base-Backbone interact. energy: 1.060 local terms energy: -195.931929 where: bonds (distance) C4'-P energy: -41.924 bonds (distance) P-C4' energy: -46.571 flat angles C4'-P-C4' energy: -46.499 flat angles P-C4'-P energy: -19.182 tors. eta vs tors. theta energy: -41.756 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -790.831473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.831473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.431473 (E_RNA) where: Base-Base interactions energy: -445.056 where: short stacking energy: -195.766 Base-Backbone interact. energy: -1.456 local terms energy: -212.920038 where: bonds (distance) C4'-P energy: -41.276 bonds (distance) P-C4' energy: -42.015 flat angles C4'-P-C4' energy: -47.358 flat angles P-C4'-P energy: -37.871 tors. eta vs tors. theta energy: -44.399 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -1077.772360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.772360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.972360 (E_RNA) where: Base-Base interactions energy: -661.831 where: short stacking energy: -289.669 Base-Backbone interact. energy: -0.295 local terms energy: -278.846230 where: bonds (distance) C4'-P energy: -48.979 bonds (distance) P-C4' energy: -51.811 flat angles C4'-P-C4' energy: -62.261 flat angles P-C4'-P energy: -34.490 tors. eta vs tors. theta energy: -81.305 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -1072.334272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.334272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.534272 (E_RNA) where: Base-Base interactions energy: -645.185 where: short stacking energy: -286.763 Base-Backbone interact. energy: -0.006 local terms energy: -290.343378 where: bonds (distance) C4'-P energy: -51.094 bonds (distance) P-C4' energy: -55.452 flat angles C4'-P-C4' energy: -49.773 flat angles P-C4'-P energy: -45.048 tors. eta vs tors. theta energy: -88.976 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -1060.114172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.114172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.314172 (E_RNA) where: Base-Base interactions energy: -646.509 where: short stacking energy: -273.490 Base-Backbone interact. energy: -0.725 local terms energy: -276.080672 where: bonds (distance) C4'-P energy: -52.644 bonds (distance) P-C4' energy: -45.866 flat angles C4'-P-C4' energy: -53.198 flat angles P-C4'-P energy: -40.202 tors. eta vs tors. theta energy: -84.171 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -1048.205501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.205501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.205501 (E_RNA) where: Base-Base interactions energy: -648.391 where: short stacking energy: -282.808 Base-Backbone interact. energy: -0.387 local terms energy: -264.427474 where: bonds (distance) C4'-P energy: -42.171 bonds (distance) P-C4' energy: -51.018 flat angles C4'-P-C4' energy: -53.635 flat angles P-C4'-P energy: -38.358 tors. eta vs tors. theta energy: -79.245 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -974.840369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.840369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.840369 (E_RNA) where: Base-Base interactions energy: -569.900 where: short stacking energy: -245.401 Base-Backbone interact. energy: -0.234 local terms energy: -269.706277 where: bonds (distance) C4'-P energy: -45.055 bonds (distance) P-C4' energy: -57.294 flat angles C4'-P-C4' energy: -54.364 flat angles P-C4'-P energy: -39.157 tors. eta vs tors. theta energy: -73.837 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -892.922702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.922702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.722702 (E_RNA) where: Base-Base interactions energy: -530.840 where: short stacking energy: -233.653 Base-Backbone interact. energy: -0.913 local terms energy: -227.970084 where: bonds (distance) C4'-P energy: -42.859 bonds (distance) P-C4' energy: -47.809 flat angles C4'-P-C4' energy: -47.392 flat angles P-C4'-P energy: -21.340 tors. eta vs tors. theta energy: -68.571 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -950.043096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.043096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.043096 (E_RNA) where: Base-Base interactions energy: -576.710 where: short stacking energy: -234.198 Base-Backbone interact. energy: 3.689 local terms energy: -242.021877 where: bonds (distance) C4'-P energy: -41.043 bonds (distance) P-C4' energy: -45.464 flat angles C4'-P-C4' energy: -59.550 flat angles P-C4'-P energy: -30.120 tors. eta vs tors. theta energy: -65.845 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -835.750994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.750994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.750994 (E_RNA) where: Base-Base interactions energy: -476.042 where: short stacking energy: -212.508 Base-Backbone interact. energy: -0.989 local terms energy: -223.719909 where: bonds (distance) C4'-P energy: -41.680 bonds (distance) P-C4' energy: -46.936 flat angles C4'-P-C4' energy: -45.790 flat angles P-C4'-P energy: -27.265 tors. eta vs tors. theta energy: -62.049 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -802.563929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.563929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.163929 (E_RNA) where: Base-Base interactions energy: -460.711 where: short stacking energy: -188.607 Base-Backbone interact. energy: 1.624 local terms energy: -212.076680 where: bonds (distance) C4'-P energy: -36.280 bonds (distance) P-C4' energy: -39.584 flat angles C4'-P-C4' energy: -55.639 flat angles P-C4'-P energy: -33.768 tors. eta vs tors. theta energy: -46.804 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -740.898620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.898620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.498620 (E_RNA) where: Base-Base interactions energy: -414.198 where: short stacking energy: -160.208 Base-Backbone interact. energy: -0.890 local terms energy: -194.410731 where: bonds (distance) C4'-P energy: -50.404 bonds (distance) P-C4' energy: -28.842 flat angles C4'-P-C4' energy: -41.725 flat angles P-C4'-P energy: -33.972 tors. eta vs tors. theta energy: -39.468 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -1073.118031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.118031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.118031 (E_RNA) where: Base-Base interactions energy: -659.452 where: short stacking energy: -282.765 Base-Backbone interact. energy: -0.068 local terms energy: -278.598670 where: bonds (distance) C4'-P energy: -50.903 bonds (distance) P-C4' energy: -50.604 flat angles C4'-P-C4' energy: -56.292 flat angles P-C4'-P energy: -38.313 tors. eta vs tors. theta energy: -82.486 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -1078.312755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.312755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.512755 (E_RNA) where: Base-Base interactions energy: -648.712 where: short stacking energy: -275.895 Base-Backbone interact. energy: -0.360 local terms energy: -292.440992 where: bonds (distance) C4'-P energy: -56.826 bonds (distance) P-C4' energy: -51.435 flat angles C4'-P-C4' energy: -60.983 flat angles P-C4'-P energy: -41.084 tors. eta vs tors. theta energy: -82.113 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -1047.467243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.467243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.467243 (E_RNA) where: Base-Base interactions energy: -630.708 where: short stacking energy: -261.431 Base-Backbone interact. energy: -0.177 local terms energy: -281.582883 where: bonds (distance) C4'-P energy: -56.576 bonds (distance) P-C4' energy: -51.386 flat angles C4'-P-C4' energy: -52.785 flat angles P-C4'-P energy: -43.276 tors. eta vs tors. theta energy: -77.560 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -1051.828008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.828008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.428008 (E_RNA) where: Base-Base interactions energy: -648.244 where: short stacking energy: -274.340 Base-Backbone interact. energy: -0.767 local terms energy: -271.417471 where: bonds (distance) C4'-P energy: -46.471 bonds (distance) P-C4' energy: -53.857 flat angles C4'-P-C4' energy: -53.839 flat angles P-C4'-P energy: -39.746 tors. eta vs tors. theta energy: -77.504 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -975.679968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.679968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.679968 (E_RNA) where: Base-Base interactions energy: -587.534 where: short stacking energy: -256.052 Base-Backbone interact. energy: -0.108 local terms energy: -253.037993 where: bonds (distance) C4'-P energy: -42.562 bonds (distance) P-C4' energy: -43.651 flat angles C4'-P-C4' energy: -56.521 flat angles P-C4'-P energy: -35.100 tors. eta vs tors. theta energy: -75.203 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -934.279617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.279617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.879617 (E_RNA) where: Base-Base interactions energy: -559.972 where: short stacking energy: -235.221 Base-Backbone interact. energy: -0.105 local terms energy: -242.802455 where: bonds (distance) C4'-P energy: -37.829 bonds (distance) P-C4' energy: -47.911 flat angles C4'-P-C4' energy: -45.469 flat angles P-C4'-P energy: -40.855 tors. eta vs tors. theta energy: -70.738 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -881.558080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.558080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.158080 (E_RNA) where: Base-Base interactions energy: -511.359 where: short stacking energy: -223.271 Base-Backbone interact. energy: 0.073 local terms energy: -238.872570 where: bonds (distance) C4'-P energy: -48.327 bonds (distance) P-C4' energy: -40.011 flat angles C4'-P-C4' energy: -45.730 flat angles P-C4'-P energy: -40.417 tors. eta vs tors. theta energy: -64.389 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -819.351975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.351975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.351975 (E_RNA) where: Base-Base interactions energy: -469.488 where: short stacking energy: -203.214 Base-Backbone interact. energy: -0.612 local terms energy: -214.252738 where: bonds (distance) C4'-P energy: -38.724 bonds (distance) P-C4' energy: -43.582 flat angles C4'-P-C4' energy: -50.192 flat angles P-C4'-P energy: -32.507 tors. eta vs tors. theta energy: -49.248 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -818.283125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.283125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.283125 (E_RNA) where: Base-Base interactions energy: -468.630 where: short stacking energy: -195.027 Base-Backbone interact. energy: 0.105 local terms energy: -214.758103 where: bonds (distance) C4'-P energy: -45.927 bonds (distance) P-C4' energy: -43.937 flat angles C4'-P-C4' energy: -44.158 flat angles P-C4'-P energy: -29.305 tors. eta vs tors. theta energy: -51.431 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -747.740581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.740581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.540581 (E_RNA) where: Base-Base interactions energy: -402.074 where: short stacking energy: -154.838 Base-Backbone interact. energy: 0.293 local terms energy: -212.759709 where: bonds (distance) C4'-P energy: -51.746 bonds (distance) P-C4' energy: -49.609 flat angles C4'-P-C4' energy: -37.762 flat angles P-C4'-P energy: -31.703 tors. eta vs tors. theta energy: -41.941 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -1075.964872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.964872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.964872 (E_RNA) where: Base-Base interactions energy: -641.030 where: short stacking energy: -280.646 Base-Backbone interact. energy: -0.439 local terms energy: -299.496038 where: bonds (distance) C4'-P energy: -60.647 bonds (distance) P-C4' energy: -63.346 flat angles C4'-P-C4' energy: -50.464 flat angles P-C4'-P energy: -40.599 tors. eta vs tors. theta energy: -84.440 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -1064.243864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.243864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.443864 (E_RNA) where: Base-Base interactions energy: -634.509 where: short stacking energy: -279.523 Base-Backbone interact. energy: -0.103 local terms energy: -292.831202 where: bonds (distance) C4'-P energy: -49.425 bonds (distance) P-C4' energy: -56.652 flat angles C4'-P-C4' energy: -57.028 flat angles P-C4'-P energy: -43.709 tors. eta vs tors. theta energy: -86.017 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -1067.263102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.263102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.463102 (E_RNA) where: Base-Base interactions energy: -653.532 where: short stacking energy: -278.337 Base-Backbone interact. energy: -0.076 local terms energy: -276.855036 where: bonds (distance) C4'-P energy: -51.228 bonds (distance) P-C4' energy: -54.206 flat angles C4'-P-C4' energy: -50.191 flat angles P-C4'-P energy: -42.595 tors. eta vs tors. theta energy: -78.636 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -1064.395143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.395143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.595143 (E_RNA) where: Base-Base interactions energy: -642.510 where: short stacking energy: -272.342 Base-Backbone interact. energy: -0.265 local terms energy: -284.819383 where: bonds (distance) C4'-P energy: -55.163 bonds (distance) P-C4' energy: -51.329 flat angles C4'-P-C4' energy: -57.577 flat angles P-C4'-P energy: -39.606 tors. eta vs tors. theta energy: -81.144 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -960.739200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.739200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.739200 (E_RNA) where: Base-Base interactions energy: -559.013 where: short stacking energy: -243.227 Base-Backbone interact. energy: -0.851 local terms energy: -265.876135 where: bonds (distance) C4'-P energy: -46.507 bonds (distance) P-C4' energy: -43.773 flat angles C4'-P-C4' energy: -56.666 flat angles P-C4'-P energy: -44.576 tors. eta vs tors. theta energy: -74.354 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -941.295827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.295827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.495827 (E_RNA) where: Base-Base interactions energy: -570.324 where: short stacking energy: -245.774 Base-Backbone interact. energy: -0.756 local terms energy: -233.414993 where: bonds (distance) C4'-P energy: -42.251 bonds (distance) P-C4' energy: -33.401 flat angles C4'-P-C4' energy: -46.037 flat angles P-C4'-P energy: -42.719 tors. eta vs tors. theta energy: -69.007 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -854.272764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.272764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.472764 (E_RNA) where: Base-Base interactions energy: -489.252 where: short stacking energy: -203.606 Base-Backbone interact. energy: -0.151 local terms energy: -228.070216 where: bonds (distance) C4'-P energy: -40.864 bonds (distance) P-C4' energy: -42.209 flat angles C4'-P-C4' energy: -52.968 flat angles P-C4'-P energy: -31.536 tors. eta vs tors. theta energy: -60.494 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -839.637525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.637525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.637525 (E_RNA) where: Base-Base interactions energy: -483.290 where: short stacking energy: -202.550 Base-Backbone interact. energy: -0.379 local terms energy: -220.968373 where: bonds (distance) C4'-P energy: -38.987 bonds (distance) P-C4' energy: -45.364 flat angles C4'-P-C4' energy: -55.346 flat angles P-C4'-P energy: -21.837 tors. eta vs tors. theta energy: -59.434 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -820.310329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.310329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.310329 (E_RNA) where: Base-Base interactions energy: -459.267 where: short stacking energy: -194.120 Base-Backbone interact. energy: -0.126 local terms energy: -225.916835 where: bonds (distance) C4'-P energy: -41.927 bonds (distance) P-C4' energy: -50.530 flat angles C4'-P-C4' energy: -47.075 flat angles P-C4'-P energy: -27.050 tors. eta vs tors. theta energy: -59.336 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -724.327037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.327037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.527037 (E_RNA) where: Base-Base interactions energy: -402.166 where: short stacking energy: -156.646 Base-Backbone interact. energy: 3.043 local terms energy: -197.404354 where: bonds (distance) C4'-P energy: -34.369 bonds (distance) P-C4' energy: -56.505 flat angles C4'-P-C4' energy: -49.990 flat angles P-C4'-P energy: -31.231 tors. eta vs tors. theta energy: -25.310 Dist. restrs. and SS energy: -127.800 (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: 249 Temperature: 0.900000 Total energy: -1064.778533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.778533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.578533 (E_RNA) where: Base-Base interactions energy: -644.434 where: short stacking energy: -271.360 Base-Backbone interact. energy: -0.887 local terms energy: -286.257383 where: bonds (distance) C4'-P energy: -47.961 bonds (distance) P-C4' energy: -49.752 flat angles C4'-P-C4' energy: -54.573 flat angles P-C4'-P energy: -50.636 tors. eta vs tors. theta energy: -83.335 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -1074.190548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.190548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.390548 (E_RNA) where: Base-Base interactions energy: -656.850 where: short stacking energy: -289.929 Base-Backbone interact. energy: -0.655 local terms energy: -279.885294 where: bonds (distance) C4'-P energy: -49.023 bonds (distance) P-C4' energy: -49.595 flat angles C4'-P-C4' energy: -53.976 flat angles P-C4'-P energy: -41.742 tors. eta vs tors. theta energy: -85.549 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -1062.152617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.152617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.152617 (E_RNA) where: Base-Base interactions energy: -645.356 where: short stacking energy: -278.118 Base-Backbone interact. energy: -0.071 local terms energy: -281.724749 where: bonds (distance) C4'-P energy: -50.675 bonds (distance) P-C4' energy: -43.758 flat angles C4'-P-C4' energy: -55.631 flat angles P-C4'-P energy: -42.164 tors. eta vs tors. theta energy: -89.497 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -1045.610675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.610675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.810675 (E_RNA) where: Base-Base interactions energy: -645.857 where: short stacking energy: -284.348 Base-Backbone interact. energy: -0.139 local terms energy: -262.814617 where: bonds (distance) C4'-P energy: -37.836 bonds (distance) P-C4' energy: -45.916 flat angles C4'-P-C4' energy: -54.632 flat angles P-C4'-P energy: -37.835 tors. eta vs tors. theta energy: -86.595 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -956.747403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.747403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.747403 (E_RNA) where: Base-Base interactions energy: -551.999 where: short stacking energy: -245.769 Base-Backbone interact. energy: -0.069 local terms energy: -269.680021 where: bonds (distance) C4'-P energy: -48.394 bonds (distance) P-C4' energy: -54.193 flat angles C4'-P-C4' energy: -52.577 flat angles P-C4'-P energy: -43.372 tors. eta vs tors. theta energy: -71.144 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -912.738102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.738102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.738102 (E_RNA) where: Base-Base interactions energy: -534.700 where: short stacking energy: -227.585 Base-Backbone interact. energy: -0.458 local terms energy: -242.579917 where: bonds (distance) C4'-P energy: -39.903 bonds (distance) P-C4' energy: -53.625 flat angles C4'-P-C4' energy: -58.690 flat angles P-C4'-P energy: -25.219 tors. eta vs tors. theta energy: -65.143 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -858.937863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.937863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.137863 (E_RNA) where: Base-Base interactions energy: -492.985 where: short stacking energy: -213.210 Base-Backbone interact. energy: -0.056 local terms energy: -229.097686 where: bonds (distance) C4'-P energy: -39.497 bonds (distance) P-C4' energy: -55.533 flat angles C4'-P-C4' energy: -50.688 flat angles P-C4'-P energy: -27.016 tors. eta vs tors. theta energy: -56.364 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -843.042291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.042291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.442291 (E_RNA) where: Base-Base interactions energy: -489.940 where: short stacking energy: -205.903 Base-Backbone interact. energy: -0.262 local terms energy: -223.240846 where: bonds (distance) C4'-P energy: -40.425 bonds (distance) P-C4' energy: -39.367 flat angles C4'-P-C4' energy: -51.691 flat angles P-C4'-P energy: -34.510 tors. eta vs tors. theta energy: -57.247 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -824.588770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.588770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.588770 (E_RNA) where: Base-Base interactions energy: -472.524 where: short stacking energy: -205.143 Base-Backbone interact. energy: 1.809 local terms energy: -218.873390 where: bonds (distance) C4'-P energy: -42.339 bonds (distance) P-C4' energy: -42.391 flat angles C4'-P-C4' energy: -43.492 flat angles P-C4'-P energy: -36.257 tors. eta vs tors. theta energy: -54.394 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -729.690801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.690801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.890801 (E_RNA) where: Base-Base interactions energy: -399.748 where: short stacking energy: -157.702 Base-Backbone interact. energy: -0.845 local terms energy: -192.297411 where: bonds (distance) C4'-P energy: -22.151 bonds (distance) P-C4' energy: -48.103 flat angles C4'-P-C4' energy: -57.456 flat angles P-C4'-P energy: -34.489 tors. eta vs tors. theta energy: -30.099 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -1083.277506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.277506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.477506 (E_RNA) where: Base-Base interactions energy: -658.403 where: short stacking energy: -272.963 Base-Backbone interact. energy: -0.378 local terms energy: -287.697302 where: bonds (distance) C4'-P energy: -46.811 bonds (distance) P-C4' energy: -52.265 flat angles C4'-P-C4' energy: -61.704 flat angles P-C4'-P energy: -43.167 tors. eta vs tors. theta energy: -83.750 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -1047.178899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.178899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.378899 (E_RNA) where: Base-Base interactions energy: -644.624 where: short stacking energy: -274.237 Base-Backbone interact. energy: -0.429 local terms energy: -265.325584 where: bonds (distance) C4'-P energy: -46.435 bonds (distance) P-C4' energy: -52.649 flat angles C4'-P-C4' energy: -54.443 flat angles P-C4'-P energy: -38.335 tors. eta vs tors. theta energy: -73.463 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -1055.527086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.527086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.727086 (E_RNA) where: Base-Base interactions energy: -635.495 where: short stacking energy: -277.048 Base-Backbone interact. energy: -1.374 local terms energy: -281.857899 where: bonds (distance) C4'-P energy: -50.829 bonds (distance) P-C4' energy: -53.361 flat angles C4'-P-C4' energy: -57.471 flat angles P-C4'-P energy: -37.868 tors. eta vs tors. theta energy: -82.330 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -1045.661609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.661609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.461609 (E_RNA) where: Base-Base interactions energy: -641.122 where: short stacking energy: -281.416 Base-Backbone interact. energy: -0.135 local terms energy: -271.204706 where: bonds (distance) C4'-P energy: -44.213 bonds (distance) P-C4' energy: -45.072 flat angles C4'-P-C4' energy: -61.098 flat angles P-C4'-P energy: -36.518 tors. eta vs tors. theta energy: -84.304 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -966.839645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.839645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.039645 (E_RNA) where: Base-Base interactions energy: -585.592 where: short stacking energy: -262.568 Base-Backbone interact. energy: -0.615 local terms energy: -243.833033 where: bonds (distance) C4'-P energy: -42.528 bonds (distance) P-C4' energy: -44.763 flat angles C4'-P-C4' energy: -45.407 flat angles P-C4'-P energy: -36.779 tors. eta vs tors. theta energy: -74.357 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -934.948813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.948813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.948813 (E_RNA) where: Base-Base interactions energy: -560.925 where: short stacking energy: -247.202 Base-Backbone interact. energy: 1.029 local terms energy: -240.052331 where: bonds (distance) C4'-P energy: -27.363 bonds (distance) P-C4' energy: -53.448 flat angles C4'-P-C4' energy: -58.480 flat angles P-C4'-P energy: -33.434 tors. eta vs tors. theta energy: -67.328 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -866.756258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.756258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.956258 (E_RNA) where: Base-Base interactions energy: -490.784 where: short stacking energy: -227.778 Base-Backbone interact. energy: -0.637 local terms energy: -238.534884 where: bonds (distance) C4'-P energy: -40.848 bonds (distance) P-C4' energy: -45.442 flat angles C4'-P-C4' energy: -58.347 flat angles P-C4'-P energy: -36.269 tors. eta vs tors. theta energy: -57.630 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -825.211513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.211513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.011513 (E_RNA) where: Base-Base interactions energy: -469.921 where: short stacking energy: -196.521 Base-Backbone interact. energy: -0.076 local terms energy: -222.014848 where: bonds (distance) C4'-P energy: -48.953 bonds (distance) P-C4' energy: -49.112 flat angles C4'-P-C4' energy: -53.656 flat angles P-C4'-P energy: -21.880 tors. eta vs tors. theta energy: -48.413 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -861.112826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.112826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.312826 (E_RNA) where: Base-Base interactions energy: -488.939 where: short stacking energy: -209.356 Base-Backbone interact. energy: -1.316 local terms energy: -234.058151 where: bonds (distance) C4'-P energy: -47.863 bonds (distance) P-C4' energy: -47.446 flat angles C4'-P-C4' energy: -49.338 flat angles P-C4'-P energy: -31.121 tors. eta vs tors. theta energy: -58.290 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -717.683168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.683168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.283168 (E_RNA) where: Base-Base interactions energy: -414.999 where: short stacking energy: -165.692 Base-Backbone interact. energy: -1.741 local terms energy: -169.542972 where: bonds (distance) C4'-P energy: -44.862 bonds (distance) P-C4' energy: -30.881 flat angles C4'-P-C4' energy: -36.339 flat angles P-C4'-P energy: -28.739 tors. eta vs tors. theta energy: -28.722 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -1079.569665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.569665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.569665 (E_RNA) where: Base-Base interactions energy: -663.979 where: short stacking energy: -280.980 Base-Backbone interact. energy: -0.550 local terms energy: -280.040997 where: bonds (distance) C4'-P energy: -44.926 bonds (distance) P-C4' energy: -50.237 flat angles C4'-P-C4' energy: -57.761 flat angles P-C4'-P energy: -43.278 tors. eta vs tors. theta energy: -83.840 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -1069.376174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.376174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.576174 (E_RNA) where: Base-Base interactions energy: -648.929 where: short stacking energy: -281.119 Base-Backbone interact. energy: -0.462 local terms energy: -283.185593 where: bonds (distance) C4'-P energy: -51.584 bonds (distance) P-C4' energy: -52.745 flat angles C4'-P-C4' energy: -56.889 flat angles P-C4'-P energy: -37.848 tors. eta vs tors. theta energy: -84.120 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -1051.454818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.454818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.654818 (E_RNA) where: Base-Base interactions energy: -628.517 where: short stacking energy: -260.877 Base-Backbone interact. energy: -0.544 local terms energy: -285.594147 where: bonds (distance) C4'-P energy: -46.070 bonds (distance) P-C4' energy: -53.872 flat angles C4'-P-C4' energy: -60.906 flat angles P-C4'-P energy: -43.239 tors. eta vs tors. theta energy: -81.507 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -1044.597687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.597687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.797687 (E_RNA) where: Base-Base interactions energy: -635.304 where: short stacking energy: -263.543 Base-Backbone interact. energy: 0.291 local terms energy: -272.784432 where: bonds (distance) C4'-P energy: -42.432 bonds (distance) P-C4' energy: -54.411 flat angles C4'-P-C4' energy: -62.630 flat angles P-C4'-P energy: -37.366 tors. eta vs tors. theta energy: -75.945 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -960.447726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.447726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.447726 (E_RNA) where: Base-Base interactions energy: -574.062 where: short stacking energy: -248.822 Base-Backbone interact. energy: -0.666 local terms energy: -250.719687 where: bonds (distance) C4'-P energy: -44.787 bonds (distance) P-C4' energy: -47.663 flat angles C4'-P-C4' energy: -50.274 flat angles P-C4'-P energy: -39.320 tors. eta vs tors. theta energy: -68.676 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -882.062210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.062210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.262210 (E_RNA) where: Base-Base interactions energy: -509.915 where: short stacking energy: -230.441 Base-Backbone interact. energy: 5.267 local terms energy: -240.614713 where: bonds (distance) C4'-P energy: -43.900 bonds (distance) P-C4' energy: -42.918 flat angles C4'-P-C4' energy: -50.413 flat angles P-C4'-P energy: -32.608 tors. eta vs tors. theta energy: -70.776 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -908.816263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.816263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.816263 (E_RNA) where: Base-Base interactions energy: -532.258 where: short stacking energy: -225.037 Base-Backbone interact. energy: 0.714 local terms energy: -242.272582 where: bonds (distance) C4'-P energy: -47.010 bonds (distance) P-C4' energy: -53.075 flat angles C4'-P-C4' energy: -47.499 flat angles P-C4'-P energy: -36.044 tors. eta vs tors. theta energy: -58.644 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -847.892065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.892065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.892065 (E_RNA) where: Base-Base interactions energy: -475.187 where: short stacking energy: -197.285 Base-Backbone interact. energy: -0.677 local terms energy: -237.028123 where: bonds (distance) C4'-P energy: -50.988 bonds (distance) P-C4' energy: -45.940 flat angles C4'-P-C4' energy: -52.674 flat angles P-C4'-P energy: -33.264 tors. eta vs tors. theta energy: -54.163 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -799.881168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.881168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.281168 (E_RNA) where: Base-Base interactions energy: -438.949 where: short stacking energy: -188.883 Base-Backbone interact. energy: -0.294 local terms energy: -231.038301 where: bonds (distance) C4'-P energy: -51.545 bonds (distance) P-C4' energy: -50.188 flat angles C4'-P-C4' energy: -47.806 flat angles P-C4'-P energy: -30.501 tors. eta vs tors. theta energy: -50.998 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -728.446779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.446779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.846779 (E_RNA) where: Base-Base interactions energy: -417.456 where: short stacking energy: -161.841 Base-Backbone interact. energy: 0.801 local terms energy: -182.191507 where: bonds (distance) C4'-P energy: -38.123 bonds (distance) P-C4' energy: -53.817 flat angles C4'-P-C4' energy: -37.029 flat angles P-C4'-P energy: -27.347 tors. eta vs tors. theta energy: -25.876 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -1094.164109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.164109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.164109 (E_RNA) where: Base-Base interactions energy: -685.964 where: short stacking energy: -288.406 Base-Backbone interact. energy: 0.264 local terms energy: -273.463925 where: bonds (distance) C4'-P energy: -51.814 bonds (distance) P-C4' energy: -50.042 flat angles C4'-P-C4' energy: -53.477 flat angles P-C4'-P energy: -33.006 tors. eta vs tors. theta energy: -85.124 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -1064.551866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.551866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.551866 (E_RNA) where: Base-Base interactions energy: -638.091 where: short stacking energy: -273.154 Base-Backbone interact. energy: -0.333 local terms energy: -291.128580 where: bonds (distance) C4'-P energy: -54.033 bonds (distance) P-C4' energy: -54.328 flat angles C4'-P-C4' energy: -57.702 flat angles P-C4'-P energy: -43.538 tors. eta vs tors. theta energy: -81.528 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -1062.590417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.590417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.590417 (E_RNA) where: Base-Base interactions energy: -639.773 where: short stacking energy: -275.922 Base-Backbone interact. energy: -0.819 local terms energy: -286.998201 where: bonds (distance) C4'-P energy: -45.250 bonds (distance) P-C4' energy: -60.641 flat angles C4'-P-C4' energy: -63.472 flat angles P-C4'-P energy: -37.034 tors. eta vs tors. theta energy: -80.602 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -1042.209634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.209634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.409634 (E_RNA) where: Base-Base interactions energy: -634.681 where: short stacking energy: -270.535 Base-Backbone interact. energy: -0.617 local terms energy: -270.111146 where: bonds (distance) C4'-P energy: -47.323 bonds (distance) P-C4' energy: -49.808 flat angles C4'-P-C4' energy: -53.672 flat angles P-C4'-P energy: -47.490 tors. eta vs tors. theta energy: -71.818 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -966.517493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.517493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.317493 (E_RNA) where: Base-Base interactions energy: -574.443 where: short stacking energy: -251.189 Base-Backbone interact. energy: -0.455 local terms energy: -258.419335 where: bonds (distance) C4'-P energy: -40.200 bonds (distance) P-C4' energy: -51.724 flat angles C4'-P-C4' energy: -55.004 flat angles P-C4'-P energy: -42.352 tors. eta vs tors. theta energy: -69.139 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -900.983789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.983789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.983789 (E_RNA) where: Base-Base interactions energy: -526.110 where: short stacking energy: -222.536 Base-Backbone interact. energy: -0.702 local terms energy: -239.172233 where: bonds (distance) C4'-P energy: -47.355 bonds (distance) P-C4' energy: -44.686 flat angles C4'-P-C4' energy: -55.042 flat angles P-C4'-P energy: -36.200 tors. eta vs tors. theta energy: -55.889 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -911.695909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.695909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.495909 (E_RNA) where: Base-Base interactions energy: -538.930 where: short stacking energy: -231.266 Base-Backbone interact. energy: -0.254 local terms energy: -239.312153 where: bonds (distance) C4'-P energy: -35.391 bonds (distance) P-C4' energy: -43.383 flat angles C4'-P-C4' energy: -55.452 flat angles P-C4'-P energy: -38.612 tors. eta vs tors. theta energy: -66.474 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -836.799042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.799042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.799042 (E_RNA) where: Base-Base interactions energy: -476.849 where: short stacking energy: -203.589 Base-Backbone interact. energy: 2.669 local terms energy: -227.619463 where: bonds (distance) C4'-P energy: -34.758 bonds (distance) P-C4' energy: -48.602 flat angles C4'-P-C4' energy: -56.948 flat angles P-C4'-P energy: -31.040 tors. eta vs tors. theta energy: -56.272 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -824.935686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.935686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.935686 (E_RNA) where: Base-Base interactions energy: -452.175 where: short stacking energy: -185.901 Base-Backbone interact. energy: -0.201 local terms energy: -237.559762 where: bonds (distance) C4'-P energy: -50.610 bonds (distance) P-C4' energy: -46.670 flat angles C4'-P-C4' energy: -49.903 flat angles P-C4'-P energy: -38.066 tors. eta vs tors. theta energy: -52.311 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -716.524365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.524365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.724365 (E_RNA) where: Base-Base interactions energy: -394.109 where: short stacking energy: -165.363 Base-Backbone interact. energy: -0.393 local terms energy: -194.222887 where: bonds (distance) C4'-P energy: -39.151 bonds (distance) P-C4' energy: -43.458 flat angles C4'-P-C4' energy: -46.571 flat angles P-C4'-P energy: -29.566 tors. eta vs tors. theta energy: -35.476 Dist. restrs. and SS energy: -127.800 (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: 253 Temperature: 0.900000 Total energy: -1091.172434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.172434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.172434 (E_RNA) where: Base-Base interactions energy: -672.688 where: short stacking energy: -295.443 Base-Backbone interact. energy: 0.489 local terms energy: -283.973339 where: bonds (distance) C4'-P energy: -46.009 bonds (distance) P-C4' energy: -51.782 flat angles C4'-P-C4' energy: -54.948 flat angles P-C4'-P energy: -45.631 tors. eta vs tors. theta energy: -85.604 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -1071.314175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.314175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.314175 (E_RNA) where: Base-Base interactions energy: -650.011 where: short stacking energy: -281.090 Base-Backbone interact. energy: -0.215 local terms energy: -286.088196 where: bonds (distance) C4'-P energy: -53.043 bonds (distance) P-C4' energy: -57.387 flat angles C4'-P-C4' energy: -54.003 flat angles P-C4'-P energy: -38.617 tors. eta vs tors. theta energy: -83.037 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -1062.299838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.299838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.499838 (E_RNA) where: Base-Base interactions energy: -656.145 where: short stacking energy: -270.345 Base-Backbone interact. energy: 1.358 local terms energy: -270.712383 where: bonds (distance) C4'-P energy: -48.725 bonds (distance) P-C4' energy: -50.204 flat angles C4'-P-C4' energy: -57.321 flat angles P-C4'-P energy: -39.033 tors. eta vs tors. theta energy: -75.429 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -1037.203101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.203101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.203101 (E_RNA) where: Base-Base interactions energy: -627.460 where: short stacking energy: -250.139 Base-Backbone interact. energy: -0.057 local terms energy: -274.685282 where: bonds (distance) C4'-P energy: -47.695 bonds (distance) P-C4' energy: -61.068 flat angles C4'-P-C4' energy: -54.288 flat angles P-C4'-P energy: -37.801 tors. eta vs tors. theta energy: -73.834 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -970.947390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.947390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.147390 (E_RNA) where: Base-Base interactions energy: -565.506 where: short stacking energy: -250.803 Base-Backbone interact. energy: -0.787 local terms energy: -267.854549 where: bonds (distance) C4'-P energy: -52.757 bonds (distance) P-C4' energy: -44.973 flat angles C4'-P-C4' energy: -55.122 flat angles P-C4'-P energy: -37.359 tors. eta vs tors. theta energy: -77.644 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -961.817552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.817552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.817552 (E_RNA) where: Base-Base interactions energy: -568.288 where: short stacking energy: -229.080 Base-Backbone interact. energy: -0.384 local terms energy: -258.145617 where: bonds (distance) C4'-P energy: -49.948 bonds (distance) P-C4' energy: -55.227 flat angles C4'-P-C4' energy: -48.242 flat angles P-C4'-P energy: -34.654 tors. eta vs tors. theta energy: -70.075 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -877.068855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.068855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.268855 (E_RNA) where: Base-Base interactions energy: -491.589 where: short stacking energy: -213.005 Base-Backbone interact. energy: -1.222 local terms energy: -247.457658 where: bonds (distance) C4'-P energy: -42.851 bonds (distance) P-C4' energy: -53.053 flat angles C4'-P-C4' energy: -52.415 flat angles P-C4'-P energy: -35.621 tors. eta vs tors. theta energy: -63.518 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -842.434949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.434949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.634949 (E_RNA) where: Base-Base interactions energy: -483.773 where: short stacking energy: -204.014 Base-Backbone interact. energy: 0.252 local terms energy: -231.113296 where: bonds (distance) C4'-P energy: -43.846 bonds (distance) P-C4' energy: -49.559 flat angles C4'-P-C4' energy: -50.869 flat angles P-C4'-P energy: -32.892 tors. eta vs tors. theta energy: -53.948 Dist. restrs. and SS energy: -127.800 (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: 253 Temperature: 1.300000 Total energy: -823.633808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.633808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.433808 (E_RNA) where: Base-Base interactions energy: -477.658 where: short stacking energy: -206.524 Base-Backbone interact. energy: 1.557 local terms energy: -214.332236 where: bonds (distance) C4'-P energy: -44.296 bonds (distance) P-C4' energy: -40.414 flat angles C4'-P-C4' energy: -46.557 flat angles P-C4'-P energy: -28.653 tors. eta vs tors. theta energy: -54.412 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -711.168523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.168523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.968523 (E_RNA) where: Base-Base interactions energy: -381.834 where: short stacking energy: -152.765 Base-Backbone interact. energy: -1.077 local terms energy: -195.056835 where: bonds (distance) C4'-P energy: -44.992 bonds (distance) P-C4' energy: -40.748 flat angles C4'-P-C4' energy: -49.991 flat angles P-C4'-P energy: -30.613 tors. eta vs tors. theta energy: -28.713 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -1086.489210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.489210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.289210 (E_RNA) where: Base-Base interactions energy: -658.166 where: short stacking energy: -281.419 Base-Backbone interact. energy: -0.655 local terms energy: -294.468356 where: bonds (distance) C4'-P energy: -53.604 bonds (distance) P-C4' energy: -56.853 flat angles C4'-P-C4' energy: -52.192 flat angles P-C4'-P energy: -48.525 tors. eta vs tors. theta energy: -83.295 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -1057.420233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.420233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.220233 (E_RNA) where: Base-Base interactions energy: -640.453 where: short stacking energy: -270.328 Base-Backbone interact. energy: -1.237 local terms energy: -282.530104 where: bonds (distance) C4'-P energy: -42.043 bonds (distance) P-C4' energy: -54.673 flat angles C4'-P-C4' energy: -57.322 flat angles P-C4'-P energy: -45.357 tors. eta vs tors. theta energy: -83.136 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -1043.112719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.112719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.112719 (E_RNA) where: Base-Base interactions energy: -627.970 where: short stacking energy: -273.854 Base-Backbone interact. energy: -0.362 local terms energy: -279.780679 where: bonds (distance) C4'-P energy: -58.213 bonds (distance) P-C4' energy: -53.221 flat angles C4'-P-C4' energy: -56.472 flat angles P-C4'-P energy: -36.155 tors. eta vs tors. theta energy: -75.720 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -1026.276795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.276795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.476795 (E_RNA) where: Base-Base interactions energy: -610.446 where: short stacking energy: -260.741 Base-Backbone interact. energy: -0.298 local terms energy: -278.733050 where: bonds (distance) C4'-P energy: -48.980 bonds (distance) P-C4' energy: -55.420 flat angles C4'-P-C4' energy: -60.175 flat angles P-C4'-P energy: -35.670 tors. eta vs tors. theta energy: -78.489 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -970.401375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.401375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.201375 (E_RNA) where: Base-Base interactions energy: -586.151 where: short stacking energy: -260.504 Base-Backbone interact. energy: 5.264 local terms energy: -256.314344 where: bonds (distance) C4'-P energy: -33.167 bonds (distance) P-C4' energy: -49.135 flat angles C4'-P-C4' energy: -54.929 flat angles P-C4'-P energy: -43.381 tors. eta vs tors. theta energy: -75.701 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -961.650243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.650243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.650243 (E_RNA) where: Base-Base interactions energy: -576.448 where: short stacking energy: -251.288 Base-Backbone interact. energy: 1.007 local terms energy: -251.209433 where: bonds (distance) C4'-P energy: -46.965 bonds (distance) P-C4' energy: -42.140 flat angles C4'-P-C4' energy: -54.082 flat angles P-C4'-P energy: -36.346 tors. eta vs tors. theta energy: -71.677 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -870.366875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.366875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.966875 (E_RNA) where: Base-Base interactions energy: -501.108 where: short stacking energy: -212.925 Base-Backbone interact. energy: 1.008 local terms energy: -238.866742 where: bonds (distance) C4'-P energy: -44.187 bonds (distance) P-C4' energy: -42.497 flat angles C4'-P-C4' energy: -53.798 flat angles P-C4'-P energy: -36.065 tors. eta vs tors. theta energy: -62.321 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -854.450621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.450621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.650621 (E_RNA) where: Base-Base interactions energy: -497.164 where: short stacking energy: -207.254 Base-Backbone interact. energy: -0.303 local terms energy: -229.184007 where: bonds (distance) C4'-P energy: -43.041 bonds (distance) P-C4' energy: -50.793 flat angles C4'-P-C4' energy: -48.054 flat angles P-C4'-P energy: -34.215 tors. eta vs tors. theta energy: -53.082 Dist. restrs. and SS energy: -127.800 (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: 254 Temperature: 1.300000 Total energy: -742.563862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.563862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.163862 (E_RNA) where: Base-Base interactions energy: -419.064 where: short stacking energy: -181.053 Base-Backbone interact. energy: 0.532 local terms energy: -192.631704 where: bonds (distance) C4'-P energy: -35.420 bonds (distance) P-C4' energy: -46.354 flat angles C4'-P-C4' energy: -50.291 flat angles P-C4'-P energy: -28.064 tors. eta vs tors. theta energy: -32.503 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -798.882695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.882695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.282695 (E_RNA) where: Base-Base interactions energy: -441.942 where: short stacking energy: -196.368 Base-Backbone interact. energy: -0.672 local terms energy: -226.668749 where: bonds (distance) C4'-P energy: -42.706 bonds (distance) P-C4' energy: -45.063 flat angles C4'-P-C4' energy: -49.711 flat angles P-C4'-P energy: -34.134 tors. eta vs tors. theta energy: -55.054 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -1070.721191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.721191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.321191 (E_RNA) where: Base-Base interactions energy: -670.538 where: short stacking energy: -282.169 Base-Backbone interact. energy: -0.727 local terms energy: -268.055964 where: bonds (distance) C4'-P energy: -46.550 bonds (distance) P-C4' energy: -51.899 flat angles C4'-P-C4' energy: -55.020 flat angles P-C4'-P energy: -36.415 tors. eta vs tors. theta energy: -78.171 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -1053.041124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.041124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.241124 (E_RNA) where: Base-Base interactions energy: -639.261 where: short stacking energy: -260.357 Base-Backbone interact. energy: -0.900 local terms energy: -276.080660 where: bonds (distance) C4'-P energy: -45.905 bonds (distance) P-C4' energy: -51.886 flat angles C4'-P-C4' energy: -61.918 flat angles P-C4'-P energy: -42.135 tors. eta vs tors. theta energy: -74.236 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -1048.242728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.242728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.442728 (E_RNA) where: Base-Base interactions energy: -635.935 where: short stacking energy: -281.027 Base-Backbone interact. energy: -0.005 local terms energy: -275.503096 where: bonds (distance) C4'-P energy: -45.181 bonds (distance) P-C4' energy: -54.063 flat angles C4'-P-C4' energy: -55.416 flat angles P-C4'-P energy: -40.184 tors. eta vs tors. theta energy: -80.660 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -992.985987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.985987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.785987 (E_RNA) where: Base-Base interactions energy: -577.623 where: short stacking energy: -255.610 Base-Backbone interact. energy: -0.248 local terms energy: -281.915298 where: bonds (distance) C4'-P energy: -57.966 bonds (distance) P-C4' energy: -52.303 flat angles C4'-P-C4' energy: -54.183 flat angles P-C4'-P energy: -38.199 tors. eta vs tors. theta energy: -79.265 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -1009.528264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.528264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.528264 (E_RNA) where: Base-Base interactions energy: -615.010 where: short stacking energy: -269.447 Base-Backbone interact. energy: -0.695 local terms energy: -258.823761 where: bonds (distance) C4'-P energy: -48.912 bonds (distance) P-C4' energy: -41.389 flat angles C4'-P-C4' energy: -60.704 flat angles P-C4'-P energy: -33.441 tors. eta vs tors. theta energy: -74.378 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -965.761321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.761321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.361321 (E_RNA) where: Base-Base interactions energy: -565.603 where: short stacking energy: -248.361 Base-Backbone interact. energy: 1.455 local terms energy: -270.213840 where: bonds (distance) C4'-P energy: -47.821 bonds (distance) P-C4' energy: -52.396 flat angles C4'-P-C4' energy: -57.211 flat angles P-C4'-P energy: -38.368 tors. eta vs tors. theta energy: -74.420 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -843.430100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.430100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.630100 (E_RNA) where: Base-Base interactions energy: -485.563 where: short stacking energy: -200.669 Base-Backbone interact. energy: 3.939 local terms energy: -225.006286 where: bonds (distance) C4'-P energy: -49.099 bonds (distance) P-C4' energy: -47.720 flat angles C4'-P-C4' energy: -45.491 flat angles P-C4'-P energy: -30.209 tors. eta vs tors. theta energy: -52.488 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -848.243806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.243806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.243806 (E_RNA) where: Base-Base interactions energy: -495.195 where: short stacking energy: -195.151 Base-Backbone interact. energy: -0.249 local terms energy: -217.799965 where: bonds (distance) C4'-P energy: -46.584 bonds (distance) P-C4' energy: -39.488 flat angles C4'-P-C4' energy: -46.812 flat angles P-C4'-P energy: -36.526 tors. eta vs tors. theta energy: -48.390 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -728.343965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.343965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.543965 (E_RNA) where: Base-Base interactions energy: -409.227 where: short stacking energy: -160.637 Base-Backbone interact. energy: -0.117 local terms energy: -182.199604 where: bonds (distance) C4'-P energy: -41.563 bonds (distance) P-C4' energy: -50.844 flat angles C4'-P-C4' energy: -42.696 flat angles P-C4'-P energy: -21.855 tors. eta vs tors. theta energy: -25.242 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -798.561690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.561690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.561690 (E_RNA) where: Base-Base interactions energy: -460.042 where: short stacking energy: -195.410 Base-Backbone interact. energy: -1.552 local terms energy: -201.968151 where: bonds (distance) C4'-P energy: -39.560 bonds (distance) P-C4' energy: -40.229 flat angles C4'-P-C4' energy: -51.526 flat angles P-C4'-P energy: -18.932 tors. eta vs tors. theta energy: -51.722 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -1066.390843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.390843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.990843 (E_RNA) where: Base-Base interactions energy: -644.565 where: short stacking energy: -279.292 Base-Backbone interact. energy: -0.868 local terms energy: -289.557356 where: bonds (distance) C4'-P energy: -59.314 bonds (distance) P-C4' energy: -60.999 flat angles C4'-P-C4' energy: -47.659 flat angles P-C4'-P energy: -35.514 tors. eta vs tors. theta energy: -86.071 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -1066.277072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.277072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.077072 (E_RNA) where: Base-Base interactions energy: -649.277 where: short stacking energy: -289.600 Base-Backbone interact. energy: -1.353 local terms energy: -282.447509 where: bonds (distance) C4'-P energy: -56.216 bonds (distance) P-C4' energy: -50.050 flat angles C4'-P-C4' energy: -61.515 flat angles P-C4'-P energy: -36.976 tors. eta vs tors. theta energy: -77.690 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -1061.890110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.890110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.090110 (E_RNA) where: Base-Base interactions energy: -635.035 where: short stacking energy: -283.650 Base-Backbone interact. energy: -0.674 local terms energy: -289.381363 where: bonds (distance) C4'-P energy: -54.115 bonds (distance) P-C4' energy: -51.995 flat angles C4'-P-C4' energy: -59.499 flat angles P-C4'-P energy: -36.129 tors. eta vs tors. theta energy: -87.643 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -1001.135796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.135796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.135796 (E_RNA) where: Base-Base interactions energy: -608.860 where: short stacking energy: -267.538 Base-Backbone interact. energy: 0.014 local terms energy: -257.289391 where: bonds (distance) C4'-P energy: -37.657 bonds (distance) P-C4' energy: -52.454 flat angles C4'-P-C4' energy: -55.344 flat angles P-C4'-P energy: -36.246 tors. eta vs tors. theta energy: -75.589 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -1001.838477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.838477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.638477 (E_RNA) where: Base-Base interactions energy: -609.351 where: short stacking energy: -264.072 Base-Backbone interact. energy: 1.997 local terms energy: -261.284809 where: bonds (distance) C4'-P energy: -46.252 bonds (distance) P-C4' energy: -54.714 flat angles C4'-P-C4' energy: -56.660 flat angles P-C4'-P energy: -33.801 tors. eta vs tors. theta energy: -69.857 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -1001.162144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.162144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.962144 (E_RNA) where: Base-Base interactions energy: -616.470 where: short stacking energy: -261.591 Base-Backbone interact. energy: -1.209 local terms energy: -250.283457 where: bonds (distance) C4'-P energy: -43.335 bonds (distance) P-C4' energy: -39.364 flat angles C4'-P-C4' energy: -54.220 flat angles P-C4'-P energy: -38.144 tors. eta vs tors. theta energy: -75.219 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -852.145874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.145874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.945874 (E_RNA) where: Base-Base interactions energy: -488.013 where: short stacking energy: -219.052 Base-Backbone interact. energy: -2.053 local terms energy: -228.879655 where: bonds (distance) C4'-P energy: -39.279 bonds (distance) P-C4' energy: -40.218 flat angles C4'-P-C4' energy: -49.754 flat angles P-C4'-P energy: -42.872 tors. eta vs tors. theta energy: -56.757 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -833.339849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.339849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.339849 (E_RNA) where: Base-Base interactions energy: -472.920 where: short stacking energy: -196.902 Base-Backbone interact. energy: 2.426 local terms energy: -227.845305 where: bonds (distance) C4'-P energy: -42.720 bonds (distance) P-C4' energy: -50.445 flat angles C4'-P-C4' energy: -53.668 flat angles P-C4'-P energy: -34.608 tors. eta vs tors. theta energy: -46.405 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -815.446605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.446605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.646605 (E_RNA) where: Base-Base interactions energy: -491.352 where: short stacking energy: -198.135 Base-Backbone interact. energy: 2.770 local terms energy: -190.063920 where: bonds (distance) C4'-P energy: -34.386 bonds (distance) P-C4' energy: -41.367 flat angles C4'-P-C4' energy: -45.156 flat angles P-C4'-P energy: -22.356 tors. eta vs tors. theta energy: -46.800 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -718.323195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.323195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.323195 (E_RNA) where: Base-Base interactions energy: -383.271 where: short stacking energy: -153.804 Base-Backbone interact. energy: -3.613 local terms energy: -205.439435 where: bonds (distance) C4'-P energy: -46.973 bonds (distance) P-C4' energy: -48.000 flat angles C4'-P-C4' energy: -52.089 flat angles P-C4'-P energy: -18.036 tors. eta vs tors. theta energy: -40.341 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -1079.551586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.551586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.551586 (E_RNA) where: Base-Base interactions energy: -661.300 where: short stacking energy: -274.932 Base-Backbone interact. energy: -1.173 local terms energy: -282.078158 where: bonds (distance) C4'-P energy: -56.339 bonds (distance) P-C4' energy: -55.911 flat angles C4'-P-C4' energy: -58.500 flat angles P-C4'-P energy: -36.166 tors. eta vs tors. theta energy: -75.162 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -1063.932676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.932676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.132676 (E_RNA) where: Base-Base interactions energy: -643.859 where: short stacking energy: -280.650 Base-Backbone interact. energy: -0.100 local terms energy: -283.173623 where: bonds (distance) C4'-P energy: -53.652 bonds (distance) P-C4' energy: -48.938 flat angles C4'-P-C4' energy: -54.213 flat angles P-C4'-P energy: -43.679 tors. eta vs tors. theta energy: -82.691 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -1038.434530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.434530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.634530 (E_RNA) where: Base-Base interactions energy: -632.038 where: short stacking energy: -271.766 Base-Backbone interact. energy: 2.041 local terms energy: -271.637860 where: bonds (distance) C4'-P energy: -52.775 bonds (distance) P-C4' energy: -47.266 flat angles C4'-P-C4' energy: -57.576 flat angles P-C4'-P energy: -36.311 tors. eta vs tors. theta energy: -77.710 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -1011.444030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.444030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.644030 (E_RNA) where: Base-Base interactions energy: -614.105 where: short stacking energy: -250.464 Base-Backbone interact. energy: -0.382 local terms energy: -260.157186 where: bonds (distance) C4'-P energy: -43.543 bonds (distance) P-C4' energy: -55.786 flat angles C4'-P-C4' energy: -49.652 flat angles P-C4'-P energy: -42.880 tors. eta vs tors. theta energy: -68.296 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -991.698556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.698556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.898556 (E_RNA) where: Base-Base interactions energy: -606.677 where: short stacking energy: -259.441 Base-Backbone interact. energy: 1.552 local terms energy: -249.773015 where: bonds (distance) C4'-P energy: -45.849 bonds (distance) P-C4' energy: -45.465 flat angles C4'-P-C4' energy: -51.623 flat angles P-C4'-P energy: -33.057 tors. eta vs tors. theta energy: -73.779 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -982.205646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.205646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.205646 (E_RNA) where: Base-Base interactions energy: -610.595 where: short stacking energy: -241.234 Base-Backbone interact. energy: -0.504 local terms energy: -236.107135 where: bonds (distance) C4'-P energy: -47.444 bonds (distance) P-C4' energy: -45.868 flat angles C4'-P-C4' energy: -58.882 flat angles P-C4'-P energy: -19.686 tors. eta vs tors. theta energy: -64.227 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -857.567858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.567858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.767858 (E_RNA) where: Base-Base interactions energy: -485.181 where: short stacking energy: -203.966 Base-Backbone interact. energy: -0.124 local terms energy: -235.463103 where: bonds (distance) C4'-P energy: -45.262 bonds (distance) P-C4' energy: -48.812 flat angles C4'-P-C4' energy: -53.677 flat angles P-C4'-P energy: -36.665 tors. eta vs tors. theta energy: -51.047 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -833.526576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.526576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.726576 (E_RNA) where: Base-Base interactions energy: -473.854 where: short stacking energy: -206.508 Base-Backbone interact. energy: -0.294 local terms energy: -222.578875 where: bonds (distance) C4'-P energy: -45.438 bonds (distance) P-C4' energy: -41.083 flat angles C4'-P-C4' energy: -51.993 flat angles P-C4'-P energy: -27.749 tors. eta vs tors. theta energy: -56.316 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -806.027630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.027630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.227630 (E_RNA) where: Base-Base interactions energy: -469.485 where: short stacking energy: -201.180 Base-Backbone interact. energy: 2.649 local terms energy: -202.391893 where: bonds (distance) C4'-P energy: -37.805 bonds (distance) P-C4' energy: -46.552 flat angles C4'-P-C4' energy: -37.880 flat angles P-C4'-P energy: -38.523 tors. eta vs tors. theta energy: -41.632 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -714.229076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.229076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.029076 (E_RNA) where: Base-Base interactions energy: -387.083 where: short stacking energy: -152.028 Base-Backbone interact. energy: 0.106 local terms energy: -194.051458 where: bonds (distance) C4'-P energy: -38.203 bonds (distance) P-C4' energy: -44.054 flat angles C4'-P-C4' energy: -51.117 flat angles P-C4'-P energy: -32.298 tors. eta vs tors. theta energy: -28.379 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -1062.044439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.044439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.044439 (E_RNA) where: Base-Base interactions energy: -641.841 where: short stacking energy: -280.751 Base-Backbone interact. energy: -0.023 local terms energy: -285.180677 where: bonds (distance) C4'-P energy: -49.233 bonds (distance) P-C4' energy: -53.924 flat angles C4'-P-C4' energy: -58.010 flat angles P-C4'-P energy: -37.719 tors. eta vs tors. theta energy: -86.295 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -1085.056203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.056203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.256203 (E_RNA) where: Base-Base interactions energy: -668.987 where: short stacking energy: -271.091 Base-Backbone interact. energy: 0.613 local terms energy: -279.882757 where: bonds (distance) C4'-P energy: -50.215 bonds (distance) P-C4' energy: -53.693 flat angles C4'-P-C4' energy: -53.791 flat angles P-C4'-P energy: -44.046 tors. eta vs tors. theta energy: -78.138 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -1055.714481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.714481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.714481 (E_RNA) where: Base-Base interactions energy: -641.763 where: short stacking energy: -273.899 Base-Backbone interact. energy: -1.404 local terms energy: -277.547472 where: bonds (distance) C4'-P energy: -47.890 bonds (distance) P-C4' energy: -50.269 flat angles C4'-P-C4' energy: -54.286 flat angles P-C4'-P energy: -42.739 tors. eta vs tors. theta energy: -82.363 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -1034.974310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.974310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.774310 (E_RNA) where: Base-Base interactions energy: -629.700 where: short stacking energy: -274.933 Base-Backbone interact. energy: -0.875 local terms energy: -271.200144 where: bonds (distance) C4'-P energy: -46.617 bonds (distance) P-C4' energy: -51.843 flat angles C4'-P-C4' energy: -56.831 flat angles P-C4'-P energy: -38.815 tors. eta vs tors. theta energy: -77.095 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -980.219400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.219400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.019400 (E_RNA) where: Base-Base interactions energy: -599.442 where: short stacking energy: -243.029 Base-Backbone interact. energy: -1.125 local terms energy: -246.452332 where: bonds (distance) C4'-P energy: -49.637 bonds (distance) P-C4' energy: -59.697 flat angles C4'-P-C4' energy: -48.802 flat angles P-C4'-P energy: -20.059 tors. eta vs tors. theta energy: -68.257 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -998.160673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.160673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.360673 (E_RNA) where: Base-Base interactions energy: -594.497 where: short stacking energy: -254.616 Base-Backbone interact. energy: -2.833 local terms energy: -264.030683 where: bonds (distance) C4'-P energy: -41.032 bonds (distance) P-C4' energy: -49.646 flat angles C4'-P-C4' energy: -54.308 flat angles P-C4'-P energy: -37.655 tors. eta vs tors. theta energy: -81.390 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -850.991106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.991106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.791106 (E_RNA) where: Base-Base interactions energy: -480.385 where: short stacking energy: -213.207 Base-Backbone interact. energy: -0.904 local terms energy: -236.501766 where: bonds (distance) C4'-P energy: -52.600 bonds (distance) P-C4' energy: -45.361 flat angles C4'-P-C4' energy: -47.221 flat angles P-C4'-P energy: -37.424 tors. eta vs tors. theta energy: -53.897 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -842.544911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.544911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.744911 (E_RNA) where: Base-Base interactions energy: -490.584 where: short stacking energy: -215.374 Base-Backbone interact. energy: -1.327 local terms energy: -213.834280 where: bonds (distance) C4'-P energy: -38.199 bonds (distance) P-C4' energy: -40.988 flat angles C4'-P-C4' energy: -44.889 flat angles P-C4'-P energy: -38.203 tors. eta vs tors. theta energy: -51.556 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -809.537670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.537670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.937670 (E_RNA) where: Base-Base interactions energy: -459.975 where: short stacking energy: -179.489 Base-Backbone interact. energy: 0.612 local terms energy: -220.574683 where: bonds (distance) C4'-P energy: -44.539 bonds (distance) P-C4' energy: -54.388 flat angles C4'-P-C4' energy: -43.966 flat angles P-C4'-P energy: -23.592 tors. eta vs tors. theta energy: -54.090 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -689.928990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.928990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.928990 (E_RNA) where: Base-Base interactions energy: -389.251 where: short stacking energy: -156.215 Base-Backbone interact. energy: 5.709 local terms energy: -189.386618 where: bonds (distance) C4'-P energy: -37.523 bonds (distance) P-C4' energy: -45.589 flat angles C4'-P-C4' energy: -47.224 flat angles P-C4'-P energy: -31.672 tors. eta vs tors. theta energy: -27.378 Dist. restrs. and SS energy: -117.000 (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: 259 Temperature: 0.900000 Total energy: -1071.361630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.361630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.561630 (E_RNA) where: Base-Base interactions energy: -644.115 where: short stacking energy: -275.554 Base-Backbone interact. energy: -0.137 local terms energy: -290.309315 where: bonds (distance) C4'-P energy: -52.011 bonds (distance) P-C4' energy: -54.343 flat angles C4'-P-C4' energy: -59.954 flat angles P-C4'-P energy: -42.319 tors. eta vs tors. theta energy: -81.683 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -1085.954293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.954293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.154293 (E_RNA) where: Base-Base interactions energy: -655.269 where: short stacking energy: -285.621 Base-Backbone interact. energy: -0.208 local terms energy: -293.676405 where: bonds (distance) C4'-P energy: -49.139 bonds (distance) P-C4' energy: -59.938 flat angles C4'-P-C4' energy: -58.207 flat angles P-C4'-P energy: -40.916 tors. eta vs tors. theta energy: -85.477 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -1044.973800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.973800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.173800 (E_RNA) where: Base-Base interactions energy: -621.732 where: short stacking energy: -274.600 Base-Backbone interact. energy: 0.375 local terms energy: -286.816494 where: bonds (distance) C4'-P energy: -49.305 bonds (distance) P-C4' energy: -53.643 flat angles C4'-P-C4' energy: -60.169 flat angles P-C4'-P energy: -37.621 tors. eta vs tors. theta energy: -86.080 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -1040.991761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.991761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.991761 (E_RNA) where: Base-Base interactions energy: -632.746 where: short stacking energy: -276.190 Base-Backbone interact. energy: -2.110 local terms energy: -271.136216 where: bonds (distance) C4'-P energy: -37.181 bonds (distance) P-C4' energy: -55.738 flat angles C4'-P-C4' energy: -60.790 flat angles P-C4'-P energy: -36.790 tors. eta vs tors. theta energy: -80.638 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -938.998976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.998976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.198976 (E_RNA) where: Base-Base interactions energy: -561.714 where: short stacking energy: -230.165 Base-Backbone interact. energy: -0.732 local terms energy: -239.752365 where: bonds (distance) C4'-P energy: -52.166 bonds (distance) P-C4' energy: -47.581 flat angles C4'-P-C4' energy: -51.214 flat angles P-C4'-P energy: -34.791 tors. eta vs tors. theta energy: -54.001 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -969.937818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.937818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.337818 (E_RNA) where: Base-Base interactions energy: -587.726 where: short stacking energy: -244.627 Base-Backbone interact. energy: 4.177 local terms energy: -256.788210 where: bonds (distance) C4'-P energy: -41.318 bonds (distance) P-C4' energy: -50.053 flat angles C4'-P-C4' energy: -54.402 flat angles P-C4'-P energy: -36.416 tors. eta vs tors. theta energy: -74.599 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -849.548583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.548583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.548583 (E_RNA) where: Base-Base interactions energy: -474.125 where: short stacking energy: -207.795 Base-Backbone interact. energy: 0.046 local terms energy: -240.468978 where: bonds (distance) C4'-P energy: -40.332 bonds (distance) P-C4' energy: -45.931 flat angles C4'-P-C4' energy: -47.391 flat angles P-C4'-P energy: -39.523 tors. eta vs tors. theta energy: -67.291 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -834.954811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.954811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.554811 (E_RNA) where: Base-Base interactions energy: -486.951 where: short stacking energy: -206.805 Base-Backbone interact. energy: 0.257 local terms energy: -216.861203 where: bonds (distance) C4'-P energy: -43.769 bonds (distance) P-C4' energy: -43.350 flat angles C4'-P-C4' energy: -53.857 flat angles P-C4'-P energy: -27.587 tors. eta vs tors. theta energy: -48.297 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -799.086128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.086128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.686128 (E_RNA) where: Base-Base interactions energy: -466.226 where: short stacking energy: -191.626 Base-Backbone interact. energy: 0.309 local terms energy: -201.769316 where: bonds (distance) C4'-P energy: -36.165 bonds (distance) P-C4' energy: -38.297 flat angles C4'-P-C4' energy: -38.426 flat angles P-C4'-P energy: -42.391 tors. eta vs tors. theta energy: -46.491 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -693.341128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.341128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.141128 (E_RNA) where: Base-Base interactions energy: -386.633 where: short stacking energy: -161.174 Base-Backbone interact. energy: -1.147 local terms energy: -181.361042 where: bonds (distance) C4'-P energy: -33.460 bonds (distance) P-C4' energy: -50.265 flat angles C4'-P-C4' energy: -39.070 flat angles P-C4'-P energy: -28.521 tors. eta vs tors. theta energy: -30.045 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -1112.935842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.935842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.935842 (E_RNA) where: Base-Base interactions energy: -696.989 where: short stacking energy: -283.195 Base-Backbone interact. energy: -0.859 local terms energy: -280.088334 where: bonds (distance) C4'-P energy: -42.544 bonds (distance) P-C4' energy: -57.534 flat angles C4'-P-C4' energy: -63.610 flat angles P-C4'-P energy: -36.151 tors. eta vs tors. theta energy: -80.250 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -1080.680582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.680582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.880582 (E_RNA) where: Base-Base interactions energy: -642.994 where: short stacking energy: -293.493 Base-Backbone interact. energy: -0.477 local terms energy: -300.409472 where: bonds (distance) C4'-P energy: -52.685 bonds (distance) P-C4' energy: -52.306 flat angles C4'-P-C4' energy: -57.859 flat angles P-C4'-P energy: -44.821 tors. eta vs tors. theta energy: -92.737 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -1053.404698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.404698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.404698 (E_RNA) where: Base-Base interactions energy: -652.538 where: short stacking energy: -261.170 Base-Backbone interact. energy: -0.317 local terms energy: -265.549914 where: bonds (distance) C4'-P energy: -48.274 bonds (distance) P-C4' energy: -51.255 flat angles C4'-P-C4' energy: -54.461 flat angles P-C4'-P energy: -36.940 tors. eta vs tors. theta energy: -74.621 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -1031.011936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.011936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.211936 (E_RNA) where: Base-Base interactions energy: -611.921 where: short stacking energy: -257.803 Base-Backbone interact. energy: -0.740 local terms energy: -281.550783 where: bonds (distance) C4'-P energy: -50.780 bonds (distance) P-C4' energy: -51.046 flat angles C4'-P-C4' energy: -56.290 flat angles P-C4'-P energy: -44.702 tors. eta vs tors. theta energy: -78.733 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -978.134186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.134186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.134186 (E_RNA) where: Base-Base interactions energy: -586.341 where: short stacking energy: -250.257 Base-Backbone interact. energy: -0.709 local terms energy: -256.084919 where: bonds (distance) C4'-P energy: -47.118 bonds (distance) P-C4' energy: -42.687 flat angles C4'-P-C4' energy: -55.736 flat angles P-C4'-P energy: -35.606 tors. eta vs tors. theta energy: -74.939 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -922.446209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.446209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.246209 (E_RNA) where: Base-Base interactions energy: -548.618 where: short stacking energy: -236.037 Base-Backbone interact. energy: -0.202 local terms energy: -240.426286 where: bonds (distance) C4'-P energy: -51.445 bonds (distance) P-C4' energy: -50.895 flat angles C4'-P-C4' energy: -53.851 flat angles P-C4'-P energy: -26.102 tors. eta vs tors. theta energy: -58.133 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -839.725101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.725101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.525101 (E_RNA) where: Base-Base interactions energy: -468.919 where: short stacking energy: -193.719 Base-Backbone interact. energy: 1.109 local terms energy: -238.714727 where: bonds (distance) C4'-P energy: -46.187 bonds (distance) P-C4' energy: -42.703 flat angles C4'-P-C4' energy: -58.519 flat angles P-C4'-P energy: -36.083 tors. eta vs tors. theta energy: -55.223 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -842.326286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.326286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.326286 (E_RNA) where: Base-Base interactions energy: -494.565 where: short stacking energy: -211.996 Base-Backbone interact. energy: -0.652 local terms energy: -212.109212 where: bonds (distance) C4'-P energy: -29.585 bonds (distance) P-C4' energy: -51.463 flat angles C4'-P-C4' energy: -42.145 flat angles P-C4'-P energy: -33.767 tors. eta vs tors. theta energy: -55.149 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -807.499017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.499017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.099017 (E_RNA) where: Base-Base interactions energy: -483.287 where: short stacking energy: -211.676 Base-Backbone interact. energy: 0.684 local terms energy: -193.495667 where: bonds (distance) C4'-P energy: -40.733 bonds (distance) P-C4' energy: -37.101 flat angles C4'-P-C4' energy: -44.098 flat angles P-C4'-P energy: -18.709 tors. eta vs tors. theta energy: -52.855 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -688.516414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.516414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.316414 (E_RNA) where: Base-Base interactions energy: -377.040 where: short stacking energy: -147.909 Base-Backbone interact. energy: -0.258 local terms energy: -178.018747 where: bonds (distance) C4'-P energy: -42.258 bonds (distance) P-C4' energy: -42.260 flat angles C4'-P-C4' energy: -32.825 flat angles P-C4'-P energy: -25.549 tors. eta vs tors. theta energy: -35.128 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -1102.011021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.011021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.211021 (E_RNA) where: Base-Base interactions energy: -682.672 where: short stacking energy: -284.359 Base-Backbone interact. energy: -0.530 local terms energy: -282.009768 where: bonds (distance) C4'-P energy: -39.669 bonds (distance) P-C4' energy: -54.046 flat angles C4'-P-C4' energy: -61.194 flat angles P-C4'-P energy: -45.176 tors. eta vs tors. theta energy: -81.924 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -1065.344625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.344625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.544625 (E_RNA) where: Base-Base interactions energy: -638.787 where: short stacking energy: -273.983 Base-Backbone interact. energy: 0.419 local terms energy: -290.175763 where: bonds (distance) C4'-P energy: -48.807 bonds (distance) P-C4' energy: -55.885 flat angles C4'-P-C4' energy: -60.229 flat angles P-C4'-P energy: -41.616 tors. eta vs tors. theta energy: -83.640 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -1053.616462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.616462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.616462 (E_RNA) where: Base-Base interactions energy: -633.139 where: short stacking energy: -262.015 Base-Backbone interact. energy: -0.328 local terms energy: -285.148658 where: bonds (distance) C4'-P energy: -46.921 bonds (distance) P-C4' energy: -54.469 flat angles C4'-P-C4' energy: -66.778 flat angles P-C4'-P energy: -38.558 tors. eta vs tors. theta energy: -78.423 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -1038.094137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.094137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.094137 (E_RNA) where: Base-Base interactions energy: -634.863 where: short stacking energy: -262.911 Base-Backbone interact. energy: 2.039 local terms energy: -270.270453 where: bonds (distance) C4'-P energy: -54.545 bonds (distance) P-C4' energy: -48.977 flat angles C4'-P-C4' energy: -51.418 flat angles P-C4'-P energy: -42.828 tors. eta vs tors. theta energy: -72.503 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -979.479893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.479893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.679893 (E_RNA) where: Base-Base interactions energy: -577.898 where: short stacking energy: -240.054 Base-Backbone interact. energy: 1.196 local terms energy: -265.976962 where: bonds (distance) C4'-P energy: -46.084 bonds (distance) P-C4' energy: -51.538 flat angles C4'-P-C4' energy: -59.759 flat angles P-C4'-P energy: -38.194 tors. eta vs tors. theta energy: -70.402 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -927.360455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.360455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.360455 (E_RNA) where: Base-Base interactions energy: -558.815 where: short stacking energy: -222.698 Base-Backbone interact. energy: -1.244 local terms energy: -232.301404 where: bonds (distance) C4'-P energy: -44.562 bonds (distance) P-C4' energy: -50.302 flat angles C4'-P-C4' energy: -52.455 flat angles P-C4'-P energy: -29.492 tors. eta vs tors. theta energy: -55.490 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -835.006299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.006299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.406299 (E_RNA) where: Base-Base interactions energy: -504.545 where: short stacking energy: -199.963 Base-Backbone interact. energy: 0.240 local terms energy: -201.101143 where: bonds (distance) C4'-P energy: -37.625 bonds (distance) P-C4' energy: -45.061 flat angles C4'-P-C4' energy: -40.406 flat angles P-C4'-P energy: -29.521 tors. eta vs tors. theta energy: -48.488 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -867.690279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.690279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.490279 (E_RNA) where: Base-Base interactions energy: -507.244 where: short stacking energy: -204.771 Base-Backbone interact. energy: 1.484 local terms energy: -228.730508 where: bonds (distance) C4'-P energy: -45.912 bonds (distance) P-C4' energy: -44.734 flat angles C4'-P-C4' energy: -53.198 flat angles P-C4'-P energy: -28.707 tors. eta vs tors. theta energy: -56.179 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -816.716244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.716244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.316244 (E_RNA) where: Base-Base interactions energy: -481.739 where: short stacking energy: -192.741 Base-Backbone interact. energy: -1.237 local terms energy: -202.340023 where: bonds (distance) C4'-P energy: -41.808 bonds (distance) P-C4' energy: -36.481 flat angles C4'-P-C4' energy: -43.464 flat angles P-C4'-P energy: -29.257 tors. eta vs tors. theta energy: -51.329 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -741.804054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.804054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.804054 (E_RNA) where: Base-Base interactions energy: -409.638 where: short stacking energy: -173.599 Base-Backbone interact. energy: -0.008 local terms energy: -197.157447 where: bonds (distance) C4'-P energy: -42.705 bonds (distance) P-C4' energy: -50.626 flat angles C4'-P-C4' energy: -40.284 flat angles P-C4'-P energy: -25.843 tors. eta vs tors. theta energy: -37.699 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -1105.512515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.512515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.712515 (E_RNA) where: Base-Base interactions energy: -684.806 where: short stacking energy: -284.660 Base-Backbone interact. energy: -0.293 local terms energy: -283.613381 where: bonds (distance) C4'-P energy: -54.695 bonds (distance) P-C4' energy: -49.117 flat angles C4'-P-C4' energy: -57.607 flat angles P-C4'-P energy: -38.381 tors. eta vs tors. theta energy: -83.814 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -1074.972859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.972859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.972859 (E_RNA) where: Base-Base interactions energy: -660.671 where: short stacking energy: -278.834 Base-Backbone interact. energy: 0.406 local terms energy: -279.708034 where: bonds (distance) C4'-P energy: -55.458 bonds (distance) P-C4' energy: -42.938 flat angles C4'-P-C4' energy: -61.830 flat angles P-C4'-P energy: -36.037 tors. eta vs tors. theta energy: -83.446 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -1045.517601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.517601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.517601 (E_RNA) where: Base-Base interactions energy: -659.574 where: short stacking energy: -269.559 Base-Backbone interact. energy: -0.463 local terms energy: -250.480873 where: bonds (distance) C4'-P energy: -29.729 bonds (distance) P-C4' energy: -52.475 flat angles C4'-P-C4' energy: -52.613 flat angles P-C4'-P energy: -40.942 tors. eta vs tors. theta energy: -74.722 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -1036.389633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.389633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.989633 (E_RNA) where: Base-Base interactions energy: -634.283 where: short stacking energy: -267.635 Base-Backbone interact. energy: -0.428 local terms energy: -270.278077 where: bonds (distance) C4'-P energy: -47.284 bonds (distance) P-C4' energy: -54.752 flat angles C4'-P-C4' energy: -58.098 flat angles P-C4'-P energy: -36.688 tors. eta vs tors. theta energy: -73.457 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -1010.344750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.344750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.544750 (E_RNA) where: Base-Base interactions energy: -612.447 where: short stacking energy: -255.058 Base-Backbone interact. energy: -0.585 local terms energy: -260.513100 where: bonds (distance) C4'-P energy: -45.842 bonds (distance) P-C4' energy: -42.426 flat angles C4'-P-C4' energy: -52.756 flat angles P-C4'-P energy: -44.217 tors. eta vs tors. theta energy: -75.272 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -939.398459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.398459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.398459 (E_RNA) where: Base-Base interactions energy: -574.625 where: short stacking energy: -237.232 Base-Backbone interact. energy: 0.662 local terms energy: -230.435483 where: bonds (distance) C4'-P energy: -35.689 bonds (distance) P-C4' energy: -46.513 flat angles C4'-P-C4' energy: -48.013 flat angles P-C4'-P energy: -36.007 tors. eta vs tors. theta energy: -64.212 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -864.406294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.406294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.406294 (E_RNA) where: Base-Base interactions energy: -517.447 where: short stacking energy: -217.993 Base-Backbone interact. energy: 0.506 local terms energy: -212.465024 where: bonds (distance) C4'-P energy: -37.449 bonds (distance) P-C4' energy: -33.525 flat angles C4'-P-C4' energy: -50.347 flat angles P-C4'-P energy: -34.838 tors. eta vs tors. theta energy: -56.306 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -808.426896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.426896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.426896 (E_RNA) where: Base-Base interactions energy: -457.559 where: short stacking energy: -204.954 Base-Backbone interact. energy: 0.548 local terms energy: -216.415470 where: bonds (distance) C4'-P energy: -49.785 bonds (distance) P-C4' energy: -35.770 flat angles C4'-P-C4' energy: -55.786 flat angles P-C4'-P energy: -17.108 tors. eta vs tors. theta energy: -57.967 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -746.754663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.754663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.754663 (E_RNA) where: Base-Base interactions energy: -417.223 where: short stacking energy: -179.951 Base-Backbone interact. energy: -0.064 local terms energy: -194.467438 where: bonds (distance) C4'-P energy: -32.826 bonds (distance) P-C4' energy: -53.544 flat angles C4'-P-C4' energy: -47.768 flat angles P-C4'-P energy: -26.784 tors. eta vs tors. theta energy: -33.546 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -811.612296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.612296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.812296 (E_RNA) where: Base-Base interactions energy: -455.700 where: short stacking energy: -198.850 Base-Backbone interact. energy: 0.427 local terms energy: -219.539078 where: bonds (distance) C4'-P energy: -46.591 bonds (distance) P-C4' energy: -42.998 flat angles C4'-P-C4' energy: -50.835 flat angles P-C4'-P energy: -23.320 tors. eta vs tors. theta energy: -55.795 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -1111.052648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.052648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.052648 (E_RNA) where: Base-Base interactions energy: -684.100 where: short stacking energy: -281.609 Base-Backbone interact. energy: -0.384 local terms energy: -291.569096 where: bonds (distance) C4'-P energy: -57.133 bonds (distance) P-C4' energy: -52.490 flat angles C4'-P-C4' energy: -60.014 flat angles P-C4'-P energy: -44.350 tors. eta vs tors. theta energy: -77.582 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -1079.615031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.615031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.815031 (E_RNA) where: Base-Base interactions energy: -666.755 where: short stacking energy: -283.368 Base-Backbone interact. energy: -0.133 local terms energy: -275.926923 where: bonds (distance) C4'-P energy: -51.807 bonds (distance) P-C4' energy: -56.043 flat angles C4'-P-C4' energy: -54.832 flat angles P-C4'-P energy: -37.731 tors. eta vs tors. theta energy: -75.515 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -1041.776470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.776470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.576470 (E_RNA) where: Base-Base interactions energy: -633.393 where: short stacking energy: -274.129 Base-Backbone interact. energy: 0.131 local terms energy: -275.313805 where: bonds (distance) C4'-P energy: -49.018 bonds (distance) P-C4' energy: -47.676 flat angles C4'-P-C4' energy: -54.032 flat angles P-C4'-P energy: -40.369 tors. eta vs tors. theta energy: -84.219 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -1045.496884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.496884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.496884 (E_RNA) where: Base-Base interactions energy: -621.946 where: short stacking energy: -261.990 Base-Backbone interact. energy: -1.484 local terms energy: -287.066336 where: bonds (distance) C4'-P energy: -54.336 bonds (distance) P-C4' energy: -54.128 flat angles C4'-P-C4' energy: -60.866 flat angles P-C4'-P energy: -41.594 tors. eta vs tors. theta energy: -76.142 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -983.151517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.151517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.351517 (E_RNA) where: Base-Base interactions energy: -583.307 where: short stacking energy: -245.781 Base-Backbone interact. energy: -0.797 local terms energy: -262.247504 where: bonds (distance) C4'-P energy: -44.685 bonds (distance) P-C4' energy: -51.403 flat angles C4'-P-C4' energy: -57.610 flat angles P-C4'-P energy: -38.800 tors. eta vs tors. theta energy: -69.750 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -986.873006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.873006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.273006 (E_RNA) where: Base-Base interactions energy: -606.360 where: short stacking energy: -259.740 Base-Backbone interact. energy: -0.090 local terms energy: -250.823245 where: bonds (distance) C4'-P energy: -40.014 bonds (distance) P-C4' energy: -59.717 flat angles C4'-P-C4' energy: -53.741 flat angles P-C4'-P energy: -27.211 tors. eta vs tors. theta energy: -70.141 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -858.982974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.982974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.182974 (E_RNA) where: Base-Base interactions energy: -510.106 where: short stacking energy: -223.096 Base-Backbone interact. energy: -0.405 local terms energy: -211.671016 where: bonds (distance) C4'-P energy: -42.765 bonds (distance) P-C4' energy: -43.252 flat angles C4'-P-C4' energy: -39.198 flat angles P-C4'-P energy: -29.019 tors. eta vs tors. theta energy: -57.436 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -808.247475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.247475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.047475 (E_RNA) where: Base-Base interactions energy: -457.690 where: short stacking energy: -171.365 Base-Backbone interact. energy: -0.513 local terms energy: -216.844593 where: bonds (distance) C4'-P energy: -54.500 bonds (distance) P-C4' energy: -41.943 flat angles C4'-P-C4' energy: -50.839 flat angles P-C4'-P energy: -35.664 tors. eta vs tors. theta energy: -33.899 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -743.256760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.256760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.456760 (E_RNA) where: Base-Base interactions energy: -413.676 where: short stacking energy: -170.520 Base-Backbone interact. energy: 5.850 local terms energy: -207.630433 where: bonds (distance) C4'-P energy: -42.246 bonds (distance) P-C4' energy: -41.918 flat angles C4'-P-C4' energy: -54.170 flat angles P-C4'-P energy: -27.653 tors. eta vs tors. theta energy: -41.643 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -808.408948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.408948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.408948 (E_RNA) where: Base-Base interactions energy: -491.646 where: short stacking energy: -187.542 Base-Backbone interact. energy: -0.325 local terms energy: -181.438014 where: bonds (distance) C4'-P energy: -33.180 bonds (distance) P-C4' energy: -39.065 flat angles C4'-P-C4' energy: -41.034 flat angles P-C4'-P energy: -19.754 tors. eta vs tors. theta energy: -48.406 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -1102.483683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.483683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.683683 (E_RNA) where: Base-Base interactions energy: -683.863 where: short stacking energy: -275.557 Base-Backbone interact. energy: -0.254 local terms energy: -281.566627 where: bonds (distance) C4'-P energy: -53.289 bonds (distance) P-C4' energy: -52.545 flat angles C4'-P-C4' energy: -56.540 flat angles P-C4'-P energy: -43.607 tors. eta vs tors. theta energy: -75.586 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -1070.895856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.895856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.895856 (E_RNA) where: Base-Base interactions energy: -655.898 where: short stacking energy: -265.787 Base-Backbone interact. energy: -0.555 local terms energy: -279.442838 where: bonds (distance) C4'-P energy: -53.059 bonds (distance) P-C4' energy: -54.885 flat angles C4'-P-C4' energy: -54.345 flat angles P-C4'-P energy: -44.102 tors. eta vs tors. theta energy: -73.052 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -1050.652733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.652733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.852733 (E_RNA) where: Base-Base interactions energy: -637.797 where: short stacking energy: -271.027 Base-Backbone interact. energy: -1.492 local terms energy: -274.564234 where: bonds (distance) C4'-P energy: -57.647 bonds (distance) P-C4' energy: -39.763 flat angles C4'-P-C4' energy: -54.805 flat angles P-C4'-P energy: -42.013 tors. eta vs tors. theta energy: -80.336 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -1014.110770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.110770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.110770 (E_RNA) where: Base-Base interactions energy: -616.954 where: short stacking energy: -259.359 Base-Backbone interact. energy: 1.071 local terms energy: -263.227641 where: bonds (distance) C4'-P energy: -42.921 bonds (distance) P-C4' energy: -55.313 flat angles C4'-P-C4' energy: -51.306 flat angles P-C4'-P energy: -40.912 tors. eta vs tors. theta energy: -72.776 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -1013.720268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.720268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.920268 (E_RNA) where: Base-Base interactions energy: -620.083 where: short stacking energy: -263.806 Base-Backbone interact. energy: -0.594 local terms energy: -256.242756 where: bonds (distance) C4'-P energy: -51.283 bonds (distance) P-C4' energy: -37.511 flat angles C4'-P-C4' energy: -55.348 flat angles P-C4'-P energy: -38.684 tors. eta vs tors. theta energy: -73.416 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -919.241608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.241608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.441608 (E_RNA) where: Base-Base interactions energy: -547.610 where: short stacking energy: -227.071 Base-Backbone interact. energy: 0.052 local terms energy: -234.884244 where: bonds (distance) C4'-P energy: -38.850 bonds (distance) P-C4' energy: -50.662 flat angles C4'-P-C4' energy: -50.630 flat angles P-C4'-P energy: -34.207 tors. eta vs tors. theta energy: -60.536 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -843.855393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.855393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.055393 (E_RNA) where: Base-Base interactions energy: -491.438 where: short stacking energy: -209.184 Base-Backbone interact. energy: -0.587 local terms energy: -215.030610 where: bonds (distance) C4'-P energy: -53.606 bonds (distance) P-C4' energy: -44.490 flat angles C4'-P-C4' energy: -44.897 flat angles P-C4'-P energy: -24.252 tors. eta vs tors. theta energy: -47.785 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -839.476699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.476699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.276699 (E_RNA) where: Base-Base interactions energy: -494.736 where: short stacking energy: -211.558 Base-Backbone interact. energy: -0.514 local terms energy: -211.027086 where: bonds (distance) C4'-P energy: -36.460 bonds (distance) P-C4' energy: -39.937 flat angles C4'-P-C4' energy: -45.387 flat angles P-C4'-P energy: -34.300 tors. eta vs tors. theta energy: -54.943 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -833.087026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.087026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.887026 (E_RNA) where: Base-Base interactions energy: -484.661 where: short stacking energy: -191.436 Base-Backbone interact. energy: -0.916 local terms energy: -214.309385 where: bonds (distance) C4'-P energy: -34.586 bonds (distance) P-C4' energy: -52.640 flat angles C4'-P-C4' energy: -43.910 flat angles P-C4'-P energy: -36.151 tors. eta vs tors. theta energy: -47.022 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -750.207765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.207765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.007765 (E_RNA) where: Base-Base interactions energy: -425.006 where: short stacking energy: -183.565 Base-Backbone interact. energy: -2.031 local terms energy: -198.970986 where: bonds (distance) C4'-P energy: -42.882 bonds (distance) P-C4' energy: -45.948 flat angles C4'-P-C4' energy: -40.975 flat angles P-C4'-P energy: -14.560 tors. eta vs tors. theta energy: -54.605 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -1110.300721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.300721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.500721 (E_RNA) where: Base-Base interactions energy: -686.347 where: short stacking energy: -279.059 Base-Backbone interact. energy: -0.644 local terms energy: -286.509697 where: bonds (distance) C4'-P energy: -58.157 bonds (distance) P-C4' energy: -47.583 flat angles C4'-P-C4' energy: -63.603 flat angles P-C4'-P energy: -35.196 tors. eta vs tors. theta energy: -81.971 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -1066.739079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.739079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.939079 (E_RNA) where: Base-Base interactions energy: -647.328 where: short stacking energy: -275.967 Base-Backbone interact. energy: -0.251 local terms energy: -282.360254 where: bonds (distance) C4'-P energy: -51.351 bonds (distance) P-C4' energy: -56.714 flat angles C4'-P-C4' energy: -52.831 flat angles P-C4'-P energy: -39.469 tors. eta vs tors. theta energy: -81.997 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -1050.172879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.172879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.372879 (E_RNA) where: Base-Base interactions energy: -630.105 where: short stacking energy: -263.375 Base-Backbone interact. energy: -0.093 local terms energy: -283.175734 where: bonds (distance) C4'-P energy: -53.726 bonds (distance) P-C4' energy: -58.475 flat angles C4'-P-C4' energy: -55.720 flat angles P-C4'-P energy: -40.857 tors. eta vs tors. theta energy: -74.397 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -1021.264233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.264233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.064233 (E_RNA) where: Base-Base interactions energy: -607.214 where: short stacking energy: -267.030 Base-Backbone interact. energy: -0.831 local terms energy: -280.018313 where: bonds (distance) C4'-P energy: -44.518 bonds (distance) P-C4' energy: -55.406 flat angles C4'-P-C4' energy: -59.623 flat angles P-C4'-P energy: -43.967 tors. eta vs tors. theta energy: -76.504 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -982.287081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.287081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.487081 (E_RNA) where: Base-Base interactions energy: -582.207 where: short stacking energy: -234.062 Base-Backbone interact. energy: -1.209 local terms energy: -262.070662 where: bonds (distance) C4'-P energy: -46.680 bonds (distance) P-C4' energy: -48.810 flat angles C4'-P-C4' energy: -51.335 flat angles P-C4'-P energy: -45.163 tors. eta vs tors. theta energy: -70.082 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -839.861565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.861565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.861565 (E_RNA) where: Base-Base interactions energy: -478.583 where: short stacking energy: -202.337 Base-Backbone interact. energy: 1.581 local terms energy: -227.859431 where: bonds (distance) C4'-P energy: -41.644 bonds (distance) P-C4' energy: -45.162 flat angles C4'-P-C4' energy: -54.918 flat angles P-C4'-P energy: -38.655 tors. eta vs tors. theta energy: -47.481 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -904.004727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.004727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.004727 (E_RNA) where: Base-Base interactions energy: -525.324 where: short stacking energy: -221.830 Base-Backbone interact. energy: -1.023 local terms energy: -242.657327 where: bonds (distance) C4'-P energy: -45.755 bonds (distance) P-C4' energy: -48.980 flat angles C4'-P-C4' energy: -50.012 flat angles P-C4'-P energy: -37.210 tors. eta vs tors. theta energy: -60.701 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -856.901949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.901949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.901949 (E_RNA) where: Base-Base interactions energy: -482.914 where: short stacking energy: -206.787 Base-Backbone interact. energy: -0.312 local terms energy: -238.675209 where: bonds (distance) C4'-P energy: -43.157 bonds (distance) P-C4' energy: -59.219 flat angles C4'-P-C4' energy: -51.517 flat angles P-C4'-P energy: -29.841 tors. eta vs tors. theta energy: -54.942 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -829.271170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.271170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.471170 (E_RNA) where: Base-Base interactions energy: -482.157 where: short stacking energy: -201.562 Base-Backbone interact. energy: 0.386 local terms energy: -210.699826 where: bonds (distance) C4'-P energy: -46.427 bonds (distance) P-C4' energy: -45.108 flat angles C4'-P-C4' energy: -38.352 flat angles P-C4'-P energy: -32.048 tors. eta vs tors. theta energy: -48.764 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -751.813282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.813282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.613282 (E_RNA) where: Base-Base interactions energy: -415.488 where: short stacking energy: -174.193 Base-Backbone interact. energy: -1.221 local terms energy: -201.904203 where: bonds (distance) C4'-P energy: -50.387 bonds (distance) P-C4' energy: -39.880 flat angles C4'-P-C4' energy: -50.283 flat angles P-C4'-P energy: -20.284 tors. eta vs tors. theta energy: -41.070 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -1125.112925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.112925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.312925 (E_RNA) where: Base-Base interactions energy: -715.056 where: short stacking energy: -293.110 Base-Backbone interact. energy: -0.953 local terms energy: -272.303791 where: bonds (distance) C4'-P energy: -41.029 bonds (distance) P-C4' energy: -50.050 flat angles C4'-P-C4' energy: -62.988 flat angles P-C4'-P energy: -38.361 tors. eta vs tors. theta energy: -79.876 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -1083.953257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.953257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.953257 (E_RNA) where: Base-Base interactions energy: -667.000 where: short stacking energy: -298.632 Base-Backbone interact. energy: -0.448 local terms energy: -281.505023 where: bonds (distance) C4'-P energy: -47.374 bonds (distance) P-C4' energy: -47.517 flat angles C4'-P-C4' energy: -57.072 flat angles P-C4'-P energy: -45.099 tors. eta vs tors. theta energy: -84.443 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -1055.849276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.849276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.049276 (E_RNA) where: Base-Base interactions energy: -640.190 where: short stacking energy: -276.905 Base-Backbone interact. energy: -0.358 local terms energy: -278.501781 where: bonds (distance) C4'-P energy: -45.705 bonds (distance) P-C4' energy: -54.442 flat angles C4'-P-C4' energy: -53.489 flat angles P-C4'-P energy: -44.702 tors. eta vs tors. theta energy: -80.163 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -1024.383029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.383029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.383029 (E_RNA) where: Base-Base interactions energy: -630.190 where: short stacking energy: -264.037 Base-Backbone interact. energy: -0.469 local terms energy: -258.723558 where: bonds (distance) C4'-P energy: -41.642 bonds (distance) P-C4' energy: -40.063 flat angles C4'-P-C4' energy: -58.271 flat angles P-C4'-P energy: -42.705 tors. eta vs tors. theta energy: -76.042 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -984.661149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.661149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.861149 (E_RNA) where: Base-Base interactions energy: -604.399 where: short stacking energy: -241.510 Base-Backbone interact. energy: -1.179 local terms energy: -242.283309 where: bonds (distance) C4'-P energy: -40.721 bonds (distance) P-C4' energy: -45.801 flat angles C4'-P-C4' energy: -59.281 flat angles P-C4'-P energy: -29.065 tors. eta vs tors. theta energy: -67.416 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -858.286449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.286449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.086449 (E_RNA) where: Base-Base interactions energy: -486.213 where: short stacking energy: -204.072 Base-Backbone interact. energy: 1.204 local terms energy: -240.077588 where: bonds (distance) C4'-P energy: -47.280 bonds (distance) P-C4' energy: -44.384 flat angles C4'-P-C4' energy: -51.995 flat angles P-C4'-P energy: -35.487 tors. eta vs tors. theta energy: -60.932 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -894.199730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.199730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.199730 (E_RNA) where: Base-Base interactions energy: -540.999 where: short stacking energy: -211.631 Base-Backbone interact. energy: -0.575 local terms energy: -217.626182 where: bonds (distance) C4'-P energy: -44.982 bonds (distance) P-C4' energy: -43.688 flat angles C4'-P-C4' energy: -48.490 flat angles P-C4'-P energy: -32.884 tors. eta vs tors. theta energy: -47.584 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -854.783017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.783017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.783017 (E_RNA) where: Base-Base interactions energy: -484.585 where: short stacking energy: -211.158 Base-Backbone interact. energy: 2.220 local terms energy: -237.418561 where: bonds (distance) C4'-P energy: -46.883 bonds (distance) P-C4' energy: -34.334 flat angles C4'-P-C4' energy: -57.003 flat angles P-C4'-P energy: -33.966 tors. eta vs tors. theta energy: -65.234 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -826.103083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.103083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.103083 (E_RNA) where: Base-Base interactions energy: -463.803 where: short stacking energy: -201.065 Base-Backbone interact. energy: -0.590 local terms energy: -226.710044 where: bonds (distance) C4'-P energy: -37.631 bonds (distance) P-C4' energy: -42.007 flat angles C4'-P-C4' energy: -54.887 flat angles P-C4'-P energy: -33.954 tors. eta vs tors. theta energy: -58.232 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -720.962460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.962460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.362460 (E_RNA) where: Base-Base interactions energy: -414.596 where: short stacking energy: -176.891 Base-Backbone interact. energy: -0.512 local terms energy: -176.254613 where: bonds (distance) C4'-P energy: -33.436 bonds (distance) P-C4' energy: -44.668 flat angles C4'-P-C4' energy: -32.600 flat angles P-C4'-P energy: -22.369 tors. eta vs tors. theta energy: -43.181 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -1118.907230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.907230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.107230 (E_RNA) where: Base-Base interactions energy: -680.701 where: short stacking energy: -290.146 Base-Backbone interact. energy: -0.922 local terms energy: -300.484963 where: bonds (distance) C4'-P energy: -55.856 bonds (distance) P-C4' energy: -53.909 flat angles C4'-P-C4' energy: -60.012 flat angles P-C4'-P energy: -44.200 tors. eta vs tors. theta energy: -86.509 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -1065.320626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.320626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.320626 (E_RNA) where: Base-Base interactions energy: -649.832 where: short stacking energy: -274.987 Base-Backbone interact. energy: -0.009 local terms energy: -280.480184 where: bonds (distance) C4'-P energy: -50.429 bonds (distance) P-C4' energy: -56.278 flat angles C4'-P-C4' energy: -59.981 flat angles P-C4'-P energy: -38.874 tors. eta vs tors. theta energy: -74.918 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -1046.853572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.853572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.853572 (E_RNA) where: Base-Base interactions energy: -617.998 where: short stacking energy: -265.389 Base-Backbone interact. energy: -0.593 local terms energy: -293.262742 where: bonds (distance) C4'-P energy: -61.676 bonds (distance) P-C4' energy: -57.846 flat angles C4'-P-C4' energy: -51.999 flat angles P-C4'-P energy: -41.325 tors. eta vs tors. theta energy: -80.417 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -1032.457582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.457582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.457582 (E_RNA) where: Base-Base interactions energy: -628.603 where: short stacking energy: -268.238 Base-Backbone interact. energy: -0.527 local terms energy: -268.327348 where: bonds (distance) C4'-P energy: -41.119 bonds (distance) P-C4' energy: -51.293 flat angles C4'-P-C4' energy: -54.984 flat angles P-C4'-P energy: -44.067 tors. eta vs tors. theta energy: -76.864 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -999.985009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.985009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.985009 (E_RNA) where: Base-Base interactions energy: -609.566 where: short stacking energy: -230.813 Base-Backbone interact. energy: -0.341 local terms energy: -255.077359 where: bonds (distance) C4'-P energy: -49.305 bonds (distance) P-C4' energy: -49.380 flat angles C4'-P-C4' energy: -55.108 flat angles P-C4'-P energy: -38.778 tors. eta vs tors. theta energy: -62.507 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -866.970760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.970760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.970760 (E_RNA) where: Base-Base interactions energy: -487.534 where: short stacking energy: -216.792 Base-Backbone interact. energy: -1.641 local terms energy: -242.796016 where: bonds (distance) C4'-P energy: -44.803 bonds (distance) P-C4' energy: -46.044 flat angles C4'-P-C4' energy: -61.824 flat angles P-C4'-P energy: -30.349 tors. eta vs tors. theta energy: -59.775 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -832.533343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.533343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.533343 (E_RNA) where: Base-Base interactions energy: -473.784 where: short stacking energy: -213.381 Base-Backbone interact. energy: -0.668 local terms energy: -223.081824 where: bonds (distance) C4'-P energy: -50.014 bonds (distance) P-C4' energy: -39.514 flat angles C4'-P-C4' energy: -49.639 flat angles P-C4'-P energy: -27.939 tors. eta vs tors. theta energy: -55.975 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -826.942303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.942303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.142303 (E_RNA) where: Base-Base interactions energy: -454.350 where: short stacking energy: -191.710 Base-Backbone interact. energy: -0.862 local terms energy: -234.930526 where: bonds (distance) C4'-P energy: -50.423 bonds (distance) P-C4' energy: -48.456 flat angles C4'-P-C4' energy: -50.866 flat angles P-C4'-P energy: -35.929 tors. eta vs tors. theta energy: -49.257 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -813.423066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.423066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.423066 (E_RNA) where: Base-Base interactions energy: -464.675 where: short stacking energy: -188.995 Base-Backbone interact. energy: -1.031 local terms energy: -212.717241 where: bonds (distance) C4'-P energy: -42.513 bonds (distance) P-C4' energy: -36.964 flat angles C4'-P-C4' energy: -51.737 flat angles P-C4'-P energy: -33.678 tors. eta vs tors. theta energy: -47.824 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -744.836510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.836510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.636510 (E_RNA) where: Base-Base interactions energy: -430.689 where: short stacking energy: -186.227 Base-Backbone interact. energy: -1.064 local terms energy: -188.883895 where: bonds (distance) C4'-P energy: -45.940 bonds (distance) P-C4' energy: -33.236 flat angles C4'-P-C4' energy: -47.387 flat angles P-C4'-P energy: -26.493 tors. eta vs tors. theta energy: -35.828 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -1126.045939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.045939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.045939 (E_RNA) where: Base-Base interactions energy: -687.417 where: short stacking energy: -293.303 Base-Backbone interact. energy: 0.776 local terms energy: -304.404935 where: bonds (distance) C4'-P energy: -59.045 bonds (distance) P-C4' energy: -58.211 flat angles C4'-P-C4' energy: -62.169 flat angles P-C4'-P energy: -39.194 tors. eta vs tors. theta energy: -85.786 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -1068.382902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.382902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.382902 (E_RNA) where: Base-Base interactions energy: -642.010 where: short stacking energy: -287.299 Base-Backbone interact. energy: -0.446 local terms energy: -290.926572 where: bonds (distance) C4'-P energy: -52.084 bonds (distance) P-C4' energy: -48.722 flat angles C4'-P-C4' energy: -58.257 flat angles P-C4'-P energy: -44.371 tors. eta vs tors. theta energy: -87.493 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -1045.089933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.089933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.289933 (E_RNA) where: Base-Base interactions energy: -626.439 where: short stacking energy: -265.092 Base-Backbone interact. energy: -1.418 local terms energy: -280.432811 where: bonds (distance) C4'-P energy: -46.104 bonds (distance) P-C4' energy: -51.476 flat angles C4'-P-C4' energy: -59.616 flat angles P-C4'-P energy: -41.152 tors. eta vs tors. theta energy: -82.084 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -1015.657970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.657970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.657970 (E_RNA) where: Base-Base interactions energy: -622.133 where: short stacking energy: -251.730 Base-Backbone interact. energy: -0.437 local terms energy: -258.088820 where: bonds (distance) C4'-P energy: -36.212 bonds (distance) P-C4' energy: -50.440 flat angles C4'-P-C4' energy: -50.085 flat angles P-C4'-P energy: -44.748 tors. eta vs tors. theta energy: -76.605 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -995.181819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.181819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.381819 (E_RNA) where: Base-Base interactions energy: -606.853 where: short stacking energy: -266.150 Base-Backbone interact. energy: -1.878 local terms energy: -249.650640 where: bonds (distance) C4'-P energy: -38.183 bonds (distance) P-C4' energy: -54.984 flat angles C4'-P-C4' energy: -55.084 flat angles P-C4'-P energy: -29.535 tors. eta vs tors. theta energy: -71.864 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -878.754697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.754697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.954697 (E_RNA) where: Base-Base interactions energy: -497.786 where: short stacking energy: -220.392 Base-Backbone interact. energy: 0.245 local terms energy: -244.414401 where: bonds (distance) C4'-P energy: -49.602 bonds (distance) P-C4' energy: -48.567 flat angles C4'-P-C4' energy: -55.588 flat angles P-C4'-P energy: -31.376 tors. eta vs tors. theta energy: -59.282 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -841.962454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.962454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.162454 (E_RNA) where: Base-Base interactions energy: -476.151 where: short stacking energy: -196.329 Base-Backbone interact. energy: -1.054 local terms energy: -227.958037 where: bonds (distance) C4'-P energy: -45.717 bonds (distance) P-C4' energy: -49.742 flat angles C4'-P-C4' energy: -52.288 flat angles P-C4'-P energy: -31.197 tors. eta vs tors. theta energy: -49.014 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -806.896534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.896534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.896534 (E_RNA) where: Base-Base interactions energy: -457.603 where: short stacking energy: -191.732 Base-Backbone interact. energy: -1.066 local terms energy: -213.227590 where: bonds (distance) C4'-P energy: -53.831 bonds (distance) P-C4' energy: -45.425 flat angles C4'-P-C4' energy: -45.716 flat angles P-C4'-P energy: -21.920 tors. eta vs tors. theta energy: -46.335 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -784.915529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.915529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.115529 (E_RNA) where: Base-Base interactions energy: -437.824 where: short stacking energy: -182.297 Base-Backbone interact. energy: -0.793 local terms energy: -209.498825 where: bonds (distance) C4'-P energy: -42.037 bonds (distance) P-C4' energy: -43.360 flat angles C4'-P-C4' energy: -50.317 flat angles P-C4'-P energy: -33.604 tors. eta vs tors. theta energy: -40.181 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -810.102420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.102420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.302420 (E_RNA) where: Base-Base interactions energy: -472.059 where: short stacking energy: -214.430 Base-Backbone interact. energy: 4.053 local terms energy: -205.297164 where: bonds (distance) C4'-P energy: -37.043 bonds (distance) P-C4' energy: -42.500 flat angles C4'-P-C4' energy: -38.938 flat angles P-C4'-P energy: -29.858 tors. eta vs tors. theta energy: -56.957 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -1110.026675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.026675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.226675 (E_RNA) where: Base-Base interactions energy: -685.781 where: short stacking energy: -278.025 Base-Backbone interact. energy: 0.234 local terms energy: -287.679680 where: bonds (distance) C4'-P energy: -52.401 bonds (distance) P-C4' energy: -55.866 flat angles C4'-P-C4' energy: -60.156 flat angles P-C4'-P energy: -38.086 tors. eta vs tors. theta energy: -81.170 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -1058.362832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.362832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.562832 (E_RNA) where: Base-Base interactions energy: -644.143 where: short stacking energy: -267.583 Base-Backbone interact. energy: 0.488 local terms energy: -277.907906 where: bonds (distance) C4'-P energy: -46.950 bonds (distance) P-C4' energy: -55.171 flat angles C4'-P-C4' energy: -51.490 flat angles P-C4'-P energy: -41.935 tors. eta vs tors. theta energy: -82.362 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -1036.186178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.186178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.786178 (E_RNA) where: Base-Base interactions energy: -623.280 where: short stacking energy: -277.922 Base-Backbone interact. energy: -0.106 local terms energy: -281.399410 where: bonds (distance) C4'-P energy: -48.430 bonds (distance) P-C4' energy: -50.259 flat angles C4'-P-C4' energy: -57.175 flat angles P-C4'-P energy: -37.448 tors. eta vs tors. theta energy: -88.087 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -1042.618457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.618457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.418457 (E_RNA) where: Base-Base interactions energy: -637.788 where: short stacking energy: -279.029 Base-Backbone interact. energy: -1.784 local terms energy: -269.847182 where: bonds (distance) C4'-P energy: -52.046 bonds (distance) P-C4' energy: -42.377 flat angles C4'-P-C4' energy: -50.230 flat angles P-C4'-P energy: -44.701 tors. eta vs tors. theta energy: -80.494 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -1007.202103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.202103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.002103 (E_RNA) where: Base-Base interactions energy: -626.648 where: short stacking energy: -246.906 Base-Backbone interact. energy: 0.984 local terms energy: -248.338659 where: bonds (distance) C4'-P energy: -42.011 bonds (distance) P-C4' energy: -54.978 flat angles C4'-P-C4' energy: -49.381 flat angles P-C4'-P energy: -29.870 tors. eta vs tors. theta energy: -72.099 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -896.396648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.396648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.196648 (E_RNA) where: Base-Base interactions energy: -513.366 where: short stacking energy: -223.413 Base-Backbone interact. energy: -0.114 local terms energy: -249.716602 where: bonds (distance) C4'-P energy: -48.111 bonds (distance) P-C4' energy: -46.358 flat angles C4'-P-C4' energy: -51.371 flat angles P-C4'-P energy: -37.303 tors. eta vs tors. theta energy: -66.573 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -860.925609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.925609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.725609 (E_RNA) where: Base-Base interactions energy: -493.928 where: short stacking energy: -206.485 Base-Backbone interact. energy: -1.445 local terms energy: -232.352500 where: bonds (distance) C4'-P energy: -30.191 bonds (distance) P-C4' energy: -52.379 flat angles C4'-P-C4' energy: -51.837 flat angles P-C4'-P energy: -41.746 tors. eta vs tors. theta energy: -56.199 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -782.349607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.349607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.749607 (E_RNA) where: Base-Base interactions energy: -426.889 where: short stacking energy: -176.685 Base-Backbone interact. energy: 0.528 local terms energy: -226.388509 where: bonds (distance) C4'-P energy: -48.842 bonds (distance) P-C4' energy: -42.769 flat angles C4'-P-C4' energy: -54.955 flat angles P-C4'-P energy: -30.258 tors. eta vs tors. theta energy: -49.564 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -807.780463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.780463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.780463 (E_RNA) where: Base-Base interactions energy: -462.443 where: short stacking energy: -194.577 Base-Backbone interact. energy: -1.133 local terms energy: -209.204902 where: bonds (distance) C4'-P energy: -43.167 bonds (distance) P-C4' energy: -40.401 flat angles C4'-P-C4' energy: -48.719 flat angles P-C4'-P energy: -26.108 tors. eta vs tors. theta energy: -50.810 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -797.213642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.213642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.213642 (E_RNA) where: Base-Base interactions energy: -464.395 where: short stacking energy: -202.738 Base-Backbone interact. energy: 0.111 local terms energy: -197.930298 where: bonds (distance) C4'-P energy: -25.684 bonds (distance) P-C4' energy: -39.939 flat angles C4'-P-C4' energy: -48.593 flat angles P-C4'-P energy: -33.295 tors. eta vs tors. theta energy: -50.419 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -1092.423532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.423532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.423532 (E_RNA) where: Base-Base interactions energy: -673.176 where: short stacking energy: -286.452 Base-Backbone interact. energy: 0.223 local terms energy: -284.470063 where: bonds (distance) C4'-P energy: -42.077 bonds (distance) P-C4' energy: -57.397 flat angles C4'-P-C4' energy: -67.416 flat angles P-C4'-P energy: -40.653 tors. eta vs tors. theta energy: -76.926 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -1063.955035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.955035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.755035 (E_RNA) where: Base-Base interactions energy: -649.648 where: short stacking energy: -281.391 Base-Backbone interact. energy: -0.671 local terms energy: -280.436421 where: bonds (distance) C4'-P energy: -45.327 bonds (distance) P-C4' energy: -48.435 flat angles C4'-P-C4' energy: -58.328 flat angles P-C4'-P energy: -46.755 tors. eta vs tors. theta energy: -81.592 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -1056.057867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.057867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.257867 (E_RNA) where: Base-Base interactions energy: -648.301 where: short stacking energy: -287.502 Base-Backbone interact. energy: -0.383 local terms energy: -270.573746 where: bonds (distance) C4'-P energy: -42.952 bonds (distance) P-C4' energy: -49.044 flat angles C4'-P-C4' energy: -53.401 flat angles P-C4'-P energy: -41.091 tors. eta vs tors. theta energy: -84.086 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -1023.873388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.873388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.873388 (E_RNA) where: Base-Base interactions energy: -630.414 where: short stacking energy: -270.607 Base-Backbone interact. energy: -0.367 local terms energy: -258.092802 where: bonds (distance) C4'-P energy: -39.001 bonds (distance) P-C4' energy: -49.389 flat angles C4'-P-C4' energy: -53.960 flat angles P-C4'-P energy: -38.550 tors. eta vs tors. theta energy: -77.192 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -1012.349899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.349899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.549899 (E_RNA) where: Base-Base interactions energy: -618.442 where: short stacking energy: -264.036 Base-Backbone interact. energy: 1.448 local terms energy: -258.555785 where: bonds (distance) C4'-P energy: -40.797 bonds (distance) P-C4' energy: -48.982 flat angles C4'-P-C4' energy: -57.688 flat angles P-C4'-P energy: -38.525 tors. eta vs tors. theta energy: -72.565 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -930.250338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.250338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.450338 (E_RNA) where: Base-Base interactions energy: -559.619 where: short stacking energy: -215.224 Base-Backbone interact. energy: -0.309 local terms energy: -233.522827 where: bonds (distance) C4'-P energy: -37.730 bonds (distance) P-C4' energy: -49.518 flat angles C4'-P-C4' energy: -47.574 flat angles P-C4'-P energy: -35.623 tors. eta vs tors. theta energy: -63.079 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -815.947861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.947861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.147861 (E_RNA) where: Base-Base interactions energy: -468.559 where: short stacking energy: -200.315 Base-Backbone interact. energy: 0.393 local terms energy: -210.982204 where: bonds (distance) C4'-P energy: -34.439 bonds (distance) P-C4' energy: -47.930 flat angles C4'-P-C4' energy: -49.107 flat angles P-C4'-P energy: -27.433 tors. eta vs tors. theta energy: -52.074 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -827.908310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.908310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.508310 (E_RNA) where: Base-Base interactions energy: -487.002 where: short stacking energy: -204.797 Base-Backbone interact. energy: -0.494 local terms energy: -209.011965 where: bonds (distance) C4'-P energy: -41.458 bonds (distance) P-C4' energy: -51.289 flat angles C4'-P-C4' energy: -50.743 flat angles P-C4'-P energy: -17.343 tors. eta vs tors. theta energy: -48.179 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -792.932158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.932158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.932158 (E_RNA) where: Base-Base interactions energy: -440.727 where: short stacking energy: -184.511 Base-Backbone interact. energy: -0.388 local terms energy: -216.817685 where: bonds (distance) C4'-P energy: -39.512 bonds (distance) P-C4' energy: -48.154 flat angles C4'-P-C4' energy: -43.357 flat angles P-C4'-P energy: -36.030 tors. eta vs tors. theta energy: -49.764 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -794.194280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.194280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.394280 (E_RNA) where: Base-Base interactions energy: -448.674 where: short stacking energy: -184.724 Base-Backbone interact. energy: -1.033 local terms energy: -207.687531 where: bonds (distance) C4'-P energy: -45.259 bonds (distance) P-C4' energy: -40.438 flat angles C4'-P-C4' energy: -50.148 flat angles P-C4'-P energy: -30.644 tors. eta vs tors. theta energy: -41.199 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -1088.182718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.182718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.182718 (E_RNA) where: Base-Base interactions energy: -666.514 where: short stacking energy: -276.294 Base-Backbone interact. energy: 0.522 local terms energy: -287.190354 where: bonds (distance) C4'-P energy: -52.410 bonds (distance) P-C4' energy: -46.913 flat angles C4'-P-C4' energy: -62.430 flat angles P-C4'-P energy: -45.034 tors. eta vs tors. theta energy: -80.403 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -1052.517622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.517622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.717622 (E_RNA) where: Base-Base interactions energy: -636.372 where: short stacking energy: -286.535 Base-Backbone interact. energy: -0.155 local terms energy: -279.189961 where: bonds (distance) C4'-P energy: -52.559 bonds (distance) P-C4' energy: -42.451 flat angles C4'-P-C4' energy: -61.011 flat angles P-C4'-P energy: -36.720 tors. eta vs tors. theta energy: -86.450 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -1058.762395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.762395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.962395 (E_RNA) where: Base-Base interactions energy: -641.426 where: short stacking energy: -283.355 Base-Backbone interact. energy: -0.595 local terms energy: -279.941737 where: bonds (distance) C4'-P energy: -43.665 bonds (distance) P-C4' energy: -55.036 flat angles C4'-P-C4' energy: -60.133 flat angles P-C4'-P energy: -37.385 tors. eta vs tors. theta energy: -83.721 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -1017.023288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.023288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.623288 (E_RNA) where: Base-Base interactions energy: -607.563 where: short stacking energy: -261.343 Base-Backbone interact. energy: -0.674 local terms energy: -277.386159 where: bonds (distance) C4'-P energy: -55.941 bonds (distance) P-C4' energy: -57.702 flat angles C4'-P-C4' energy: -52.927 flat angles P-C4'-P energy: -36.833 tors. eta vs tors. theta energy: -73.984 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -994.541093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.541093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.541093 (E_RNA) where: Base-Base interactions energy: -615.170 where: short stacking energy: -259.112 Base-Backbone interact. energy: -0.242 local terms energy: -244.128440 where: bonds (distance) C4'-P energy: -44.432 bonds (distance) P-C4' energy: -44.844 flat angles C4'-P-C4' energy: -55.873 flat angles P-C4'-P energy: -31.303 tors. eta vs tors. theta energy: -67.677 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -928.228946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.228946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.828946 (E_RNA) where: Base-Base interactions energy: -553.936 where: short stacking energy: -241.797 Base-Backbone interact. energy: 1.758 local terms energy: -244.651369 where: bonds (distance) C4'-P energy: -49.606 bonds (distance) P-C4' energy: -38.668 flat angles C4'-P-C4' energy: -47.916 flat angles P-C4'-P energy: -41.963 tors. eta vs tors. theta energy: -66.499 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -828.223514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.223514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.223514 (E_RNA) where: Base-Base interactions energy: -480.766 where: short stacking energy: -208.968 Base-Backbone interact. energy: 1.761 local terms energy: -214.218469 where: bonds (distance) C4'-P energy: -46.422 bonds (distance) P-C4' energy: -31.547 flat angles C4'-P-C4' energy: -48.149 flat angles P-C4'-P energy: -37.010 tors. eta vs tors. theta energy: -51.090 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -823.738087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.738087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.538087 (E_RNA) where: Base-Base interactions energy: -487.632 where: short stacking energy: -204.531 Base-Backbone interact. energy: -0.880 local terms energy: -202.025452 where: bonds (distance) C4'-P energy: -28.090 bonds (distance) P-C4' energy: -36.288 flat angles C4'-P-C4' energy: -47.036 flat angles P-C4'-P energy: -35.306 tors. eta vs tors. theta energy: -55.305 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -791.537170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.537170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.537170 (E_RNA) where: Base-Base interactions energy: -438.937 where: short stacking energy: -190.805 Base-Backbone interact. energy: -0.791 local terms energy: -216.809647 where: bonds (distance) C4'-P energy: -47.417 bonds (distance) P-C4' energy: -49.046 flat angles C4'-P-C4' energy: -46.624 flat angles P-C4'-P energy: -21.872 tors. eta vs tors. theta energy: -51.850 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -806.553095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.553095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.353095 (E_RNA) where: Base-Base interactions energy: -480.869 where: short stacking energy: -207.770 Base-Backbone interact. energy: 0.594 local terms energy: -193.078751 where: bonds (distance) C4'-P energy: -40.703 bonds (distance) P-C4' energy: -43.653 flat angles C4'-P-C4' energy: -35.891 flat angles P-C4'-P energy: -22.039 tors. eta vs tors. theta energy: -50.793 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -1101.922061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.922061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.122061 (E_RNA) where: Base-Base interactions energy: -672.920 where: short stacking energy: -279.646 Base-Backbone interact. energy: -0.518 local terms energy: -291.684971 where: bonds (distance) C4'-P energy: -53.092 bonds (distance) P-C4' energy: -53.173 flat angles C4'-P-C4' energy: -60.506 flat angles P-C4'-P energy: -39.118 tors. eta vs tors. theta energy: -85.796 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -1063.900332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.900332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.100332 (E_RNA) where: Base-Base interactions energy: -643.347 where: short stacking energy: -273.875 Base-Backbone interact. energy: -2.243 local terms energy: -281.510734 where: bonds (distance) C4'-P energy: -51.942 bonds (distance) P-C4' energy: -46.366 flat angles C4'-P-C4' energy: -62.091 flat angles P-C4'-P energy: -42.494 tors. eta vs tors. theta energy: -78.619 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -1036.934927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.934927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.134927 (E_RNA) where: Base-Base interactions energy: -619.513 where: short stacking energy: -270.630 Base-Backbone interact. energy: 2.748 local terms energy: -283.369976 where: bonds (distance) C4'-P energy: -46.928 bonds (distance) P-C4' energy: -52.797 flat angles C4'-P-C4' energy: -61.328 flat angles P-C4'-P energy: -45.697 tors. eta vs tors. theta energy: -76.620 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -1015.308867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.308867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.508867 (E_RNA) where: Base-Base interactions energy: -611.988 where: short stacking energy: -253.983 Base-Backbone interact. energy: -0.556 local terms energy: -265.964554 where: bonds (distance) C4'-P energy: -56.941 bonds (distance) P-C4' energy: -46.181 flat angles C4'-P-C4' energy: -55.683 flat angles P-C4'-P energy: -31.465 tors. eta vs tors. theta energy: -75.694 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -1032.676671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.676671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.876671 (E_RNA) where: Base-Base interactions energy: -623.434 where: short stacking energy: -254.748 Base-Backbone interact. energy: -1.550 local terms energy: -270.892006 where: bonds (distance) C4'-P energy: -45.348 bonds (distance) P-C4' energy: -47.152 flat angles C4'-P-C4' energy: -55.849 flat angles P-C4'-P energy: -47.166 tors. eta vs tors. theta energy: -75.378 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -958.538695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.538695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.138695 (E_RNA) where: Base-Base interactions energy: -580.882 where: short stacking energy: -246.914 Base-Backbone interact. energy: -0.951 local terms energy: -245.305922 where: bonds (distance) C4'-P energy: -42.933 bonds (distance) P-C4' energy: -44.109 flat angles C4'-P-C4' energy: -53.578 flat angles P-C4'-P energy: -40.662 tors. eta vs tors. theta energy: -64.024 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -854.645994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.645994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.845994 (E_RNA) where: Base-Base interactions energy: -500.240 where: short stacking energy: -235.988 Base-Backbone interact. energy: -0.954 local terms energy: -216.651515 where: bonds (distance) C4'-P energy: -30.991 bonds (distance) P-C4' energy: -38.565 flat angles C4'-P-C4' energy: -48.610 flat angles P-C4'-P energy: -31.529 tors. eta vs tors. theta energy: -66.957 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -819.605245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.605245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.405245 (E_RNA) where: Base-Base interactions energy: -462.514 where: short stacking energy: -187.035 Base-Backbone interact. energy: -0.619 local terms energy: -223.272101 where: bonds (distance) C4'-P energy: -37.002 bonds (distance) P-C4' energy: -55.880 flat angles C4'-P-C4' energy: -49.215 flat angles P-C4'-P energy: -40.429 tors. eta vs tors. theta energy: -40.746 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -811.015548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.015548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.815548 (E_RNA) where: Base-Base interactions energy: -461.229 where: short stacking energy: -196.503 Base-Backbone interact. energy: -0.063 local terms energy: -216.523718 where: bonds (distance) C4'-P energy: -33.782 bonds (distance) P-C4' energy: -39.203 flat angles C4'-P-C4' energy: -52.159 flat angles P-C4'-P energy: -39.718 tors. eta vs tors. theta energy: -51.661 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -775.290930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.290930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.890930 (E_RNA) where: Base-Base interactions energy: -447.926 where: short stacking energy: -194.956 Base-Backbone interact. energy: -0.489 local terms energy: -195.475684 where: bonds (distance) C4'-P energy: -42.005 bonds (distance) P-C4' energy: -42.496 flat angles C4'-P-C4' energy: -48.495 flat angles P-C4'-P energy: -17.168 tors. eta vs tors. theta energy: -45.311 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -1093.930387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.930387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.130387 (E_RNA) where: Base-Base interactions energy: -663.647 where: short stacking energy: -271.256 Base-Backbone interact. energy: -0.707 local terms energy: -292.776582 where: bonds (distance) C4'-P energy: -51.358 bonds (distance) P-C4' energy: -56.254 flat angles C4'-P-C4' energy: -61.032 flat angles P-C4'-P energy: -46.722 tors. eta vs tors. theta energy: -77.409 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -1057.967322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.967322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.167322 (E_RNA) where: Base-Base interactions energy: -631.262 where: short stacking energy: -265.284 Base-Backbone interact. energy: 2.022 local terms energy: -291.927539 where: bonds (distance) C4'-P energy: -53.771 bonds (distance) P-C4' energy: -54.823 flat angles C4'-P-C4' energy: -57.527 flat angles P-C4'-P energy: -44.054 tors. eta vs tors. theta energy: -81.752 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -1048.639751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.639751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.639751 (E_RNA) where: Base-Base interactions energy: -642.450 where: short stacking energy: -275.833 Base-Backbone interact. energy: -1.065 local terms energy: -270.124404 where: bonds (distance) C4'-P energy: -49.760 bonds (distance) P-C4' energy: -47.488 flat angles C4'-P-C4' energy: -50.484 flat angles P-C4'-P energy: -39.755 tors. eta vs tors. theta energy: -82.639 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -1007.297985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.297985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.897985 (E_RNA) where: Base-Base interactions energy: -620.785 where: short stacking energy: -262.933 Base-Backbone interact. energy: -0.682 local terms energy: -254.430768 where: bonds (distance) C4'-P energy: -47.258 bonds (distance) P-C4' energy: -45.217 flat angles C4'-P-C4' energy: -55.699 flat angles P-C4'-P energy: -33.071 tors. eta vs tors. theta energy: -73.186 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -993.196411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.196411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.996411 (E_RNA) where: Base-Base interactions energy: -588.939 where: short stacking energy: -244.716 Base-Backbone interact. energy: 0.609 local terms energy: -271.666421 where: bonds (distance) C4'-P energy: -46.258 bonds (distance) P-C4' energy: -58.688 flat angles C4'-P-C4' energy: -49.295 flat angles P-C4'-P energy: -42.757 tors. eta vs tors. theta energy: -74.669 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -894.106226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.106226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.306227 (E_RNA) where: Base-Base interactions energy: -523.467 where: short stacking energy: -236.548 Base-Backbone interact. energy: -0.308 local terms energy: -233.531547 where: bonds (distance) C4'-P energy: -37.806 bonds (distance) P-C4' energy: -56.298 flat angles C4'-P-C4' energy: -49.624 flat angles P-C4'-P energy: -28.584 tors. eta vs tors. theta energy: -61.220 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -906.878467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.878467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.678467 (E_RNA) where: Base-Base interactions energy: -520.410 where: short stacking energy: -223.455 Base-Backbone interact. energy: 0.969 local terms energy: -254.237391 where: bonds (distance) C4'-P energy: -45.743 bonds (distance) P-C4' energy: -53.210 flat angles C4'-P-C4' energy: -60.523 flat angles P-C4'-P energy: -24.931 tors. eta vs tors. theta energy: -69.831 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -813.021243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.021243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.621243 (E_RNA) where: Base-Base interactions energy: -474.529 where: short stacking energy: -203.082 Base-Backbone interact. energy: 0.819 local terms energy: -207.910696 where: bonds (distance) C4'-P energy: -48.173 bonds (distance) P-C4' energy: -45.747 flat angles C4'-P-C4' energy: -42.325 flat angles P-C4'-P energy: -19.864 tors. eta vs tors. theta energy: -51.802 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -819.425966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.425966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.025966 (E_RNA) where: Base-Base interactions energy: -466.029 where: short stacking energy: -185.790 Base-Backbone interact. energy: -0.260 local terms energy: -221.737107 where: bonds (distance) C4'-P energy: -41.826 bonds (distance) P-C4' energy: -41.701 flat angles C4'-P-C4' energy: -51.641 flat angles P-C4'-P energy: -37.670 tors. eta vs tors. theta energy: -48.899 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -769.949829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.949829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.749829 (E_RNA) where: Base-Base interactions energy: -423.978 where: short stacking energy: -163.223 Base-Backbone interact. energy: -0.221 local terms energy: -212.551673 where: bonds (distance) C4'-P energy: -44.868 bonds (distance) P-C4' energy: -48.989 flat angles C4'-P-C4' energy: -47.256 flat angles P-C4'-P energy: -31.131 tors. eta vs tors. theta energy: -40.309 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -1096.769128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.769128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.969128 (E_RNA) where: Base-Base interactions energy: -664.294 where: short stacking energy: -268.824 Base-Backbone interact. energy: -0.418 local terms energy: -295.257383 where: bonds (distance) C4'-P energy: -53.241 bonds (distance) P-C4' energy: -59.431 flat angles C4'-P-C4' energy: -62.165 flat angles P-C4'-P energy: -43.463 tors. eta vs tors. theta energy: -76.957 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -1062.974879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.974879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.974879 (E_RNA) where: Base-Base interactions energy: -643.832 where: short stacking energy: -295.501 Base-Backbone interact. energy: 0.548 local terms energy: -284.690256 where: bonds (distance) C4'-P energy: -49.653 bonds (distance) P-C4' energy: -52.248 flat angles C4'-P-C4' energy: -57.781 flat angles P-C4'-P energy: -41.649 tors. eta vs tors. theta energy: -83.359 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -1027.443283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.443283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.243283 (E_RNA) where: Base-Base interactions energy: -633.818 where: short stacking energy: -271.502 Base-Backbone interact. energy: -1.079 local terms energy: -259.346113 where: bonds (distance) C4'-P energy: -34.558 bonds (distance) P-C4' energy: -50.263 flat angles C4'-P-C4' energy: -58.939 flat angles P-C4'-P energy: -37.703 tors. eta vs tors. theta energy: -77.882 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -993.179370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.179370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.179370 (E_RNA) where: Base-Base interactions energy: -603.364 where: short stacking energy: -254.101 Base-Backbone interact. energy: -0.387 local terms energy: -254.428482 where: bonds (distance) C4'-P energy: -53.092 bonds (distance) P-C4' energy: -39.617 flat angles C4'-P-C4' energy: -49.124 flat angles P-C4'-P energy: -37.608 tors. eta vs tors. theta energy: -74.988 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -971.954371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.954371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.954371 (E_RNA) where: Base-Base interactions energy: -576.636 where: short stacking energy: -231.138 Base-Backbone interact. energy: 0.386 local terms energy: -260.704228 where: bonds (distance) C4'-P energy: -44.392 bonds (distance) P-C4' energy: -53.297 flat angles C4'-P-C4' energy: -52.024 flat angles P-C4'-P energy: -44.108 tors. eta vs tors. theta energy: -66.883 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -879.558579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.558579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.558579 (E_RNA) where: Base-Base interactions energy: -510.275 where: short stacking energy: -240.780 Base-Backbone interact. energy: 2.619 local terms energy: -236.902517 where: bonds (distance) C4'-P energy: -38.489 bonds (distance) P-C4' energy: -52.818 flat angles C4'-P-C4' energy: -49.429 flat angles P-C4'-P energy: -30.442 tors. eta vs tors. theta energy: -65.724 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -906.841377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.841377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.241377 (E_RNA) where: Base-Base interactions energy: -531.562 where: short stacking energy: -238.090 Base-Backbone interact. energy: -0.199 local terms energy: -245.480638 where: bonds (distance) C4'-P energy: -49.114 bonds (distance) P-C4' energy: -45.791 flat angles C4'-P-C4' energy: -55.256 flat angles P-C4'-P energy: -25.920 tors. eta vs tors. theta energy: -69.399 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -810.616717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.616717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.416717 (E_RNA) where: Base-Base interactions energy: -461.547 where: short stacking energy: -191.646 Base-Backbone interact. energy: 1.626 local terms energy: -217.496069 where: bonds (distance) C4'-P energy: -49.079 bonds (distance) P-C4' energy: -33.135 flat angles C4'-P-C4' energy: -45.225 flat angles P-C4'-P energy: -35.060 tors. eta vs tors. theta energy: -54.998 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -806.553517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.553517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.353517 (E_RNA) where: Base-Base interactions energy: -454.636 where: short stacking energy: -186.414 Base-Backbone interact. energy: -0.944 local terms energy: -217.774062 where: bonds (distance) C4'-P energy: -48.607 bonds (distance) P-C4' energy: -52.073 flat angles C4'-P-C4' energy: -33.849 flat angles P-C4'-P energy: -33.158 tors. eta vs tors. theta energy: -50.087 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -781.587974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.587974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.387974 (E_RNA) where: Base-Base interactions energy: -441.276 where: short stacking energy: -181.642 Base-Backbone interact. energy: 0.373 local terms energy: -207.484389 where: bonds (distance) C4'-P energy: -39.894 bonds (distance) P-C4' energy: -50.107 flat angles C4'-P-C4' energy: -35.132 flat angles P-C4'-P energy: -36.974 tors. eta vs tors. theta energy: -45.377 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -1085.581168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.581168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.781168 (E_RNA) where: Base-Base interactions energy: -661.334 where: short stacking energy: -274.971 Base-Backbone interact. energy: -0.159 local terms energy: -287.287476 where: bonds (distance) C4'-P energy: -47.412 bonds (distance) P-C4' energy: -53.347 flat angles C4'-P-C4' energy: -56.135 flat angles P-C4'-P energy: -48.257 tors. eta vs tors. theta energy: -82.137 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -1055.618732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.618732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.818732 (E_RNA) where: Base-Base interactions energy: -647.317 where: short stacking energy: -290.667 Base-Backbone interact. energy: -0.594 local terms energy: -270.907707 where: bonds (distance) C4'-P energy: -47.156 bonds (distance) P-C4' energy: -49.643 flat angles C4'-P-C4' energy: -54.996 flat angles P-C4'-P energy: -37.525 tors. eta vs tors. theta energy: -81.588 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -1049.348935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.348935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.548935 (E_RNA) where: Base-Base interactions energy: -630.108 where: short stacking energy: -270.912 Base-Backbone interact. energy: -0.258 local terms energy: -282.183284 where: bonds (distance) C4'-P energy: -46.609 bonds (distance) P-C4' energy: -49.506 flat angles C4'-P-C4' energy: -60.082 flat angles P-C4'-P energy: -37.893 tors. eta vs tors. theta energy: -88.094 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -984.808921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.808921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.808921 (E_RNA) where: Base-Base interactions energy: -592.269 where: short stacking energy: -260.329 Base-Backbone interact. energy: -1.512 local terms energy: -256.028002 where: bonds (distance) C4'-P energy: -45.835 bonds (distance) P-C4' energy: -46.769 flat angles C4'-P-C4' energy: -50.666 flat angles P-C4'-P energy: -38.344 tors. eta vs tors. theta energy: -74.414 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -946.824683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.824683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.824683 (E_RNA) where: Base-Base interactions energy: -568.576 where: short stacking energy: -246.814 Base-Backbone interact. energy: -0.646 local terms energy: -242.602743 where: bonds (distance) C4'-P energy: -43.996 bonds (distance) P-C4' energy: -46.395 flat angles C4'-P-C4' energy: -43.828 flat angles P-C4'-P energy: -34.106 tors. eta vs tors. theta energy: -74.277 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -943.618532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.618532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.618532 (E_RNA) where: Base-Base interactions energy: -554.315 where: short stacking energy: -252.627 Base-Backbone interact. energy: -0.367 local terms energy: -253.936716 where: bonds (distance) C4'-P energy: -47.479 bonds (distance) P-C4' energy: -44.565 flat angles C4'-P-C4' energy: -53.567 flat angles P-C4'-P energy: -33.631 tors. eta vs tors. theta energy: -74.695 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -866.393961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.393961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.193961 (E_RNA) where: Base-Base interactions energy: -506.362 where: short stacking energy: -213.239 Base-Backbone interact. energy: -0.261 local terms energy: -226.570727 where: bonds (distance) C4'-P energy: -43.459 bonds (distance) P-C4' energy: -55.035 flat angles C4'-P-C4' energy: -45.218 flat angles P-C4'-P energy: -33.391 tors. eta vs tors. theta energy: -49.467 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -844.230004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.230004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.230004 (E_RNA) where: Base-Base interactions energy: -495.600 where: short stacking energy: -206.444 Base-Backbone interact. energy: 0.062 local terms energy: -213.691998 where: bonds (distance) C4'-P energy: -44.445 bonds (distance) P-C4' energy: -30.627 flat angles C4'-P-C4' energy: -55.897 flat angles P-C4'-P energy: -23.795 tors. eta vs tors. theta energy: -58.928 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -808.878450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.878450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.678450 (E_RNA) where: Base-Base interactions energy: -462.895 where: short stacking energy: -196.688 Base-Backbone interact. energy: -0.627 local terms energy: -212.156244 where: bonds (distance) C4'-P energy: -37.736 bonds (distance) P-C4' energy: -50.025 flat angles C4'-P-C4' energy: -44.606 flat angles P-C4'-P energy: -27.886 tors. eta vs tors. theta energy: -51.902 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -778.469424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.469424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.069424 (E_RNA) where: Base-Base interactions energy: -437.739 where: short stacking energy: -176.508 Base-Backbone interact. energy: -0.752 local terms energy: -208.578945 where: bonds (distance) C4'-P energy: -32.991 bonds (distance) P-C4' energy: -42.351 flat angles C4'-P-C4' energy: -50.334 flat angles P-C4'-P energy: -37.576 tors. eta vs tors. theta energy: -45.327 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -1079.812890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.812890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.012890 (E_RNA) where: Base-Base interactions energy: -632.571 where: short stacking energy: -274.556 Base-Backbone interact. energy: -0.991 local terms energy: -309.450793 where: bonds (distance) C4'-P energy: -58.239 bonds (distance) P-C4' energy: -50.062 flat angles C4'-P-C4' energy: -60.778 flat angles P-C4'-P energy: -49.549 tors. eta vs tors. theta energy: -90.824 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -1068.417269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.417269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.417269 (E_RNA) where: Base-Base interactions energy: -646.377 where: short stacking energy: -281.766 Base-Backbone interact. energy: -0.477 local terms energy: -286.563221 where: bonds (distance) C4'-P energy: -51.420 bonds (distance) P-C4' energy: -56.943 flat angles C4'-P-C4' energy: -59.438 flat angles P-C4'-P energy: -38.334 tors. eta vs tors. theta energy: -80.429 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -1050.282971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.282971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.482971 (E_RNA) where: Base-Base interactions energy: -623.208 where: short stacking energy: -275.874 Base-Backbone interact. energy: -0.388 local terms energy: -289.886200 where: bonds (distance) C4'-P energy: -52.358 bonds (distance) P-C4' energy: -54.070 flat angles C4'-P-C4' energy: -60.824 flat angles P-C4'-P energy: -46.618 tors. eta vs tors. theta energy: -76.015 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -971.933295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.933295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.133295 (E_RNA) where: Base-Base interactions energy: -569.054 where: short stacking energy: -246.423 Base-Backbone interact. energy: -0.444 local terms energy: -265.635340 where: bonds (distance) C4'-P energy: -51.418 bonds (distance) P-C4' energy: -57.200 flat angles C4'-P-C4' energy: -56.506 flat angles P-C4'-P energy: -30.848 tors. eta vs tors. theta energy: -69.664 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -962.066014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.066014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.266014 (E_RNA) where: Base-Base interactions energy: -572.524 where: short stacking energy: -257.219 Base-Backbone interact. energy: -0.211 local terms energy: -252.530224 where: bonds (distance) C4'-P energy: -48.468 bonds (distance) P-C4' energy: -48.524 flat angles C4'-P-C4' energy: -52.927 flat angles P-C4'-P energy: -33.315 tors. eta vs tors. theta energy: -69.297 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -922.583546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.583546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.383546 (E_RNA) where: Base-Base interactions energy: -541.628 where: short stacking energy: -244.319 Base-Backbone interact. energy: -0.419 local terms energy: -247.336477 where: bonds (distance) C4'-P energy: -50.450 bonds (distance) P-C4' energy: -41.507 flat angles C4'-P-C4' energy: -49.447 flat angles P-C4'-P energy: -32.657 tors. eta vs tors. theta energy: -73.276 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -848.871177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.871177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.671177 (E_RNA) where: Base-Base interactions energy: -474.322 where: short stacking energy: -211.226 Base-Backbone interact. energy: -1.416 local terms energy: -239.932870 where: bonds (distance) C4'-P energy: -53.174 bonds (distance) P-C4' energy: -43.314 flat angles C4'-P-C4' energy: -51.621 flat angles P-C4'-P energy: -33.609 tors. eta vs tors. theta energy: -58.216 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -842.421676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.421676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.021676 (E_RNA) where: Base-Base interactions energy: -500.113 where: short stacking energy: -219.693 Base-Backbone interact. energy: 0.886 local terms energy: -211.795043 where: bonds (distance) C4'-P energy: -29.302 bonds (distance) P-C4' energy: -42.098 flat angles C4'-P-C4' energy: -56.457 flat angles P-C4'-P energy: -27.753 tors. eta vs tors. theta energy: -56.185 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -815.806989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.806989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.606989 (E_RNA) where: Base-Base interactions energy: -463.797 where: short stacking energy: -194.855 Base-Backbone interact. energy: 0.046 local terms energy: -218.855626 where: bonds (distance) C4'-P energy: -38.359 bonds (distance) P-C4' energy: -46.171 flat angles C4'-P-C4' energy: -51.580 flat angles P-C4'-P energy: -28.015 tors. eta vs tors. theta energy: -54.731 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -797.376136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.376136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.976136 (E_RNA) where: Base-Base interactions energy: -464.695 where: short stacking energy: -190.186 Base-Backbone interact. energy: 0.053 local terms energy: -201.333566 where: bonds (distance) C4'-P energy: -48.648 bonds (distance) P-C4' energy: -41.567 flat angles C4'-P-C4' energy: -41.371 flat angles P-C4'-P energy: -24.192 tors. eta vs tors. theta energy: -45.555 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -1073.502088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.502088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.702088 (E_RNA) where: Base-Base interactions energy: -642.700 where: short stacking energy: -270.324 Base-Backbone interact. energy: -0.876 local terms energy: -293.126162 where: bonds (distance) C4'-P energy: -50.774 bonds (distance) P-C4' energy: -55.388 flat angles C4'-P-C4' energy: -61.668 flat angles P-C4'-P energy: -45.645 tors. eta vs tors. theta energy: -79.651 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -1071.378279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.378279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.378279 (E_RNA) where: Base-Base interactions energy: -661.069 where: short stacking energy: -280.377 Base-Backbone interact. energy: -0.797 local terms energy: -274.512035 where: bonds (distance) C4'-P energy: -46.687 bonds (distance) P-C4' energy: -52.150 flat angles C4'-P-C4' energy: -56.921 flat angles P-C4'-P energy: -41.994 tors. eta vs tors. theta energy: -76.760 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -1041.867253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.867253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.067253 (E_RNA) where: Base-Base interactions energy: -631.296 where: short stacking energy: -280.249 Base-Backbone interact. energy: 0.662 local terms energy: -274.433607 where: bonds (distance) C4'-P energy: -55.228 bonds (distance) P-C4' energy: -49.329 flat angles C4'-P-C4' energy: -58.582 flat angles P-C4'-P energy: -38.459 tors. eta vs tors. theta energy: -72.835 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -993.933888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.933888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.133888 (E_RNA) where: Base-Base interactions energy: -607.410 where: short stacking energy: -265.955 Base-Backbone interact. energy: 1.993 local terms energy: -251.717503 where: bonds (distance) C4'-P energy: -50.514 bonds (distance) P-C4' energy: -46.135 flat angles C4'-P-C4' energy: -48.960 flat angles P-C4'-P energy: -31.378 tors. eta vs tors. theta energy: -74.730 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -973.626374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.626374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.426374 (E_RNA) where: Base-Base interactions energy: -602.228 where: short stacking energy: -245.020 Base-Backbone interact. energy: -0.080 local terms energy: -238.118044 where: bonds (distance) C4'-P energy: -41.628 bonds (distance) P-C4' energy: -47.562 flat angles C4'-P-C4' energy: -43.042 flat angles P-C4'-P energy: -38.678 tors. eta vs tors. theta energy: -67.209 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -913.349051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.349051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.549051 (E_RNA) where: Base-Base interactions energy: -533.346 where: short stacking energy: -232.763 Base-Backbone interact. energy: 1.208 local terms energy: -244.410850 where: bonds (distance) C4'-P energy: -46.515 bonds (distance) P-C4' energy: -46.971 flat angles C4'-P-C4' energy: -57.451 flat angles P-C4'-P energy: -27.847 tors. eta vs tors. theta energy: -65.628 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -852.987080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.987080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.987080 (E_RNA) where: Base-Base interactions energy: -491.471 where: short stacking energy: -201.974 Base-Backbone interact. energy: 1.642 local terms energy: -228.157762 where: bonds (distance) C4'-P energy: -50.434 bonds (distance) P-C4' energy: -47.301 flat angles C4'-P-C4' energy: -48.178 flat angles P-C4'-P energy: -33.525 tors. eta vs tors. theta energy: -48.720 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -835.384052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.384052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.584052 (E_RNA) where: Base-Base interactions energy: -465.152 where: short stacking energy: -197.105 Base-Backbone interact. energy: -0.923 local terms energy: -232.509623 where: bonds (distance) C4'-P energy: -51.245 bonds (distance) P-C4' energy: -33.720 flat angles C4'-P-C4' energy: -53.939 flat angles P-C4'-P energy: -42.164 tors. eta vs tors. theta energy: -51.441 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -803.102189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.102189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.102189 (E_RNA) where: Base-Base interactions energy: -458.987 where: short stacking energy: -200.399 Base-Backbone interact. energy: -0.347 local terms energy: -208.768362 where: bonds (distance) C4'-P energy: -44.391 bonds (distance) P-C4' energy: -39.368 flat angles C4'-P-C4' energy: -48.208 flat angles P-C4'-P energy: -29.738 tors. eta vs tors. theta energy: -47.063 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -785.155326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.155326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.755326 (E_RNA) where: Base-Base interactions energy: -457.770 where: short stacking energy: -184.259 Base-Backbone interact. energy: 0.159 local terms energy: -196.144368 where: bonds (distance) C4'-P energy: -45.421 bonds (distance) P-C4' energy: -29.844 flat angles C4'-P-C4' energy: -45.307 flat angles P-C4'-P energy: -26.671 tors. eta vs tors. theta energy: -48.901 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -1071.167369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.167369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.167369 (E_RNA) where: Base-Base interactions energy: -656.989 where: short stacking energy: -279.223 Base-Backbone interact. energy: -0.243 local terms energy: -278.935712 where: bonds (distance) C4'-P energy: -50.219 bonds (distance) P-C4' energy: -49.506 flat angles C4'-P-C4' energy: -53.464 flat angles P-C4'-P energy: -47.038 tors. eta vs tors. theta energy: -78.709 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -1072.989259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.989259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.189259 (E_RNA) where: Base-Base interactions energy: -636.710 where: short stacking energy: -280.386 Base-Backbone interact. energy: -0.092 local terms energy: -299.387825 where: bonds (distance) C4'-P energy: -60.981 bonds (distance) P-C4' energy: -55.653 flat angles C4'-P-C4' energy: -63.076 flat angles P-C4'-P energy: -39.954 tors. eta vs tors. theta energy: -79.724 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -1056.413531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.413531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.213531 (E_RNA) where: Base-Base interactions energy: -642.783 where: short stacking energy: -274.017 Base-Backbone interact. energy: 0.070 local terms energy: -280.500057 where: bonds (distance) C4'-P energy: -52.596 bonds (distance) P-C4' energy: -61.948 flat angles C4'-P-C4' energy: -52.322 flat angles P-C4'-P energy: -35.938 tors. eta vs tors. theta energy: -77.697 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -1006.389678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.389678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.589678 (E_RNA) where: Base-Base interactions energy: -607.697 where: short stacking energy: -253.474 Base-Backbone interact. energy: 0.109 local terms energy: -262.001044 where: bonds (distance) C4'-P energy: -56.875 bonds (distance) P-C4' energy: -45.189 flat angles C4'-P-C4' energy: -54.230 flat angles P-C4'-P energy: -35.519 tors. eta vs tors. theta energy: -70.190 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -950.096335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.096335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.096335 (E_RNA) where: Base-Base interactions energy: -565.542 where: short stacking energy: -255.829 Base-Backbone interact. energy: -0.206 local terms energy: -249.347768 where: bonds (distance) C4'-P energy: -46.009 bonds (distance) P-C4' energy: -50.139 flat angles C4'-P-C4' energy: -47.990 flat angles P-C4'-P energy: -29.927 tors. eta vs tors. theta energy: -75.284 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -937.794643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.794643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.994643 (E_RNA) where: Base-Base interactions energy: -567.880 where: short stacking energy: -236.920 Base-Backbone interact. energy: -0.432 local terms energy: -232.682330 where: bonds (distance) C4'-P energy: -37.249 bonds (distance) P-C4' energy: -46.208 flat angles C4'-P-C4' energy: -51.347 flat angles P-C4'-P energy: -34.382 tors. eta vs tors. theta energy: -63.497 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -869.592804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.592804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.992804 (E_RNA) where: Base-Base interactions energy: -489.813 where: short stacking energy: -221.610 Base-Backbone interact. energy: 0.160 local terms energy: -250.339468 where: bonds (distance) C4'-P energy: -39.533 bonds (distance) P-C4' energy: -48.278 flat angles C4'-P-C4' energy: -58.151 flat angles P-C4'-P energy: -40.613 tors. eta vs tors. theta energy: -63.765 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -836.057164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.057164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.857164 (E_RNA) where: Base-Base interactions energy: -482.741 where: short stacking energy: -223.368 Base-Backbone interact. energy: 0.769 local terms energy: -220.885698 where: bonds (distance) C4'-P energy: -41.756 bonds (distance) P-C4' energy: -33.683 flat angles C4'-P-C4' energy: -56.500 flat angles P-C4'-P energy: -32.259 tors. eta vs tors. theta energy: -56.687 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -821.834716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.834716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.634716 (E_RNA) where: Base-Base interactions energy: -486.495 where: short stacking energy: -222.066 Base-Backbone interact. energy: 1.574 local terms energy: -203.714299 where: bonds (distance) C4'-P energy: -33.579 bonds (distance) P-C4' energy: -28.705 flat angles C4'-P-C4' energy: -53.896 flat angles P-C4'-P energy: -29.234 tors. eta vs tors. theta energy: -58.301 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -806.743595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.743595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.943595 (E_RNA) where: Base-Base interactions energy: -456.575 where: short stacking energy: -186.641 Base-Backbone interact. energy: 1.516 local terms energy: -214.883974 where: bonds (distance) C4'-P energy: -47.354 bonds (distance) P-C4' energy: -44.441 flat angles C4'-P-C4' energy: -45.009 flat angles P-C4'-P energy: -28.845 tors. eta vs tors. theta energy: -49.236 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -1067.876193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.876193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.076193 (E_RNA) where: Base-Base interactions energy: -636.353 where: short stacking energy: -268.512 Base-Backbone interact. energy: 0.945 local terms energy: -295.667601 where: bonds (distance) C4'-P energy: -59.747 bonds (distance) P-C4' energy: -54.335 flat angles C4'-P-C4' energy: -59.783 flat angles P-C4'-P energy: -43.363 tors. eta vs tors. theta energy: -78.440 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -1080.732301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.732301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.532301 (E_RNA) where: Base-Base interactions energy: -651.899 where: short stacking energy: -270.846 Base-Backbone interact. energy: -0.696 local terms energy: -294.937073 where: bonds (distance) C4'-P energy: -50.291 bonds (distance) P-C4' energy: -60.019 flat angles C4'-P-C4' energy: -58.764 flat angles P-C4'-P energy: -44.464 tors. eta vs tors. theta energy: -81.399 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -1039.442716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.442716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.642716 (E_RNA) where: Base-Base interactions energy: -618.735 where: short stacking energy: -270.670 Base-Backbone interact. energy: -1.096 local terms energy: -282.811954 where: bonds (distance) C4'-P energy: -45.260 bonds (distance) P-C4' energy: -53.089 flat angles C4'-P-C4' energy: -60.763 flat angles P-C4'-P energy: -46.255 tors. eta vs tors. theta energy: -77.444 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -1016.860726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.860726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.060726 (E_RNA) where: Base-Base interactions energy: -604.953 where: short stacking energy: -258.554 Base-Backbone interact. energy: -0.633 local terms energy: -274.473991 where: bonds (distance) C4'-P energy: -48.414 bonds (distance) P-C4' energy: -54.161 flat angles C4'-P-C4' energy: -51.210 flat angles P-C4'-P energy: -39.715 tors. eta vs tors. theta energy: -80.975 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -936.395132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.395132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.995132 (E_RNA) where: Base-Base interactions energy: -552.727 where: short stacking energy: -237.128 Base-Backbone interact. energy: 0.325 local terms energy: -252.592715 where: bonds (distance) C4'-P energy: -45.392 bonds (distance) P-C4' energy: -53.019 flat angles C4'-P-C4' energy: -51.095 flat angles P-C4'-P energy: -35.646 tors. eta vs tors. theta energy: -67.441 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -933.382706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.382706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.382706 (E_RNA) where: Base-Base interactions energy: -547.112 where: short stacking energy: -230.967 Base-Backbone interact. energy: -0.156 local terms energy: -251.114997 where: bonds (distance) C4'-P energy: -43.896 bonds (distance) P-C4' energy: -57.456 flat angles C4'-P-C4' energy: -50.703 flat angles P-C4'-P energy: -36.237 tors. eta vs tors. theta energy: -62.823 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -861.421952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.421952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.421952 (E_RNA) where: Base-Base interactions energy: -510.747 where: short stacking energy: -211.622 Base-Backbone interact. energy: 0.953 local terms energy: -216.627539 where: bonds (distance) C4'-P energy: -44.761 bonds (distance) P-C4' energy: -42.559 flat angles C4'-P-C4' energy: -45.585 flat angles P-C4'-P energy: -27.260 tors. eta vs tors. theta energy: -56.462 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -845.200283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.200283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.800283 (E_RNA) where: Base-Base interactions energy: -505.173 where: short stacking energy: -233.584 Base-Backbone interact. energy: -0.048 local terms energy: -208.579203 where: bonds (distance) C4'-P energy: -30.005 bonds (distance) P-C4' energy: -51.119 flat angles C4'-P-C4' energy: -43.974 flat angles P-C4'-P energy: -26.690 tors. eta vs tors. theta energy: -56.791 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -824.611293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.611293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.611293 (E_RNA) where: Base-Base interactions energy: -488.021 where: short stacking energy: -221.960 Base-Backbone interact. energy: -0.333 local terms energy: -201.257118 where: bonds (distance) C4'-P energy: -28.940 bonds (distance) P-C4' energy: -39.680 flat angles C4'-P-C4' energy: -44.754 flat angles P-C4'-P energy: -31.305 tors. eta vs tors. theta energy: -56.578 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -779.313735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.313735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.313735 (E_RNA) where: Base-Base interactions energy: -437.080 where: short stacking energy: -186.964 Base-Backbone interact. energy: -0.722 local terms energy: -206.512310 where: bonds (distance) C4'-P energy: -43.438 bonds (distance) P-C4' energy: -46.708 flat angles C4'-P-C4' energy: -48.110 flat angles P-C4'-P energy: -27.041 tors. eta vs tors. theta energy: -41.216 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -1092.080112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.080112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.280112 (E_RNA) where: Base-Base interactions energy: -659.413 where: short stacking energy: -285.821 Base-Backbone interact. energy: 1.192 local terms energy: -297.059863 where: bonds (distance) C4'-P energy: -61.186 bonds (distance) P-C4' energy: -53.161 flat angles C4'-P-C4' energy: -55.417 flat angles P-C4'-P energy: -42.951 tors. eta vs tors. theta energy: -84.344 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -1063.448427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.448427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.248427 (E_RNA) where: Base-Base interactions energy: -644.373 where: short stacking energy: -285.094 Base-Backbone interact. energy: -0.567 local terms energy: -285.308879 where: bonds (distance) C4'-P energy: -52.538 bonds (distance) P-C4' energy: -56.273 flat angles C4'-P-C4' energy: -61.512 flat angles P-C4'-P energy: -27.225 tors. eta vs tors. theta energy: -87.760 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -1029.293039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.293039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.493039 (E_RNA) where: Base-Base interactions energy: -611.253 where: short stacking energy: -268.947 Base-Backbone interact. energy: 2.804 local terms energy: -284.044102 where: bonds (distance) C4'-P energy: -58.329 bonds (distance) P-C4' energy: -53.561 flat angles C4'-P-C4' energy: -55.620 flat angles P-C4'-P energy: -37.065 tors. eta vs tors. theta energy: -79.469 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -1024.010708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.010708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.210708 (E_RNA) where: Base-Base interactions energy: -633.799 where: short stacking energy: -285.523 Base-Backbone interact. energy: -0.675 local terms energy: -252.736489 where: bonds (distance) C4'-P energy: -42.649 bonds (distance) P-C4' energy: -43.416 flat angles C4'-P-C4' energy: -53.765 flat angles P-C4'-P energy: -33.737 tors. eta vs tors. theta energy: -79.170 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -976.519215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.519215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.919215 (E_RNA) where: Base-Base interactions energy: -579.038 where: short stacking energy: -255.867 Base-Backbone interact. energy: 0.009 local terms energy: -267.890730 where: bonds (distance) C4'-P energy: -34.959 bonds (distance) P-C4' energy: -56.132 flat angles C4'-P-C4' energy: -61.629 flat angles P-C4'-P energy: -40.888 tors. eta vs tors. theta energy: -74.283 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -946.825499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.825499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.025499 (E_RNA) where: Base-Base interactions energy: -561.064 where: short stacking energy: -243.471 Base-Backbone interact. energy: -0.292 local terms energy: -248.670032 where: bonds (distance) C4'-P energy: -49.472 bonds (distance) P-C4' energy: -52.979 flat angles C4'-P-C4' energy: -47.182 flat angles P-C4'-P energy: -41.480 tors. eta vs tors. theta energy: -57.557 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -859.706714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.706714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.706714 (E_RNA) where: Base-Base interactions energy: -481.713 where: short stacking energy: -207.409 Base-Backbone interact. energy: -1.641 local terms energy: -241.351817 where: bonds (distance) C4'-P energy: -50.932 bonds (distance) P-C4' energy: -48.359 flat angles C4'-P-C4' energy: -50.838 flat angles P-C4'-P energy: -38.190 tors. eta vs tors. theta energy: -53.033 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -828.191838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.191838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.191838 (E_RNA) where: Base-Base interactions energy: -480.269 where: short stacking energy: -204.129 Base-Backbone interact. energy: -0.551 local terms energy: -212.371686 where: bonds (distance) C4'-P energy: -41.852 bonds (distance) P-C4' energy: -41.559 flat angles C4'-P-C4' energy: -49.511 flat angles P-C4'-P energy: -31.109 tors. eta vs tors. theta energy: -48.341 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -820.315979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.315979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.915979 (E_RNA) where: Base-Base interactions energy: -458.120 where: short stacking energy: -199.088 Base-Backbone interact. energy: -0.420 local terms energy: -230.376440 where: bonds (distance) C4'-P energy: -47.284 bonds (distance) P-C4' energy: -38.272 flat angles C4'-P-C4' energy: -56.466 flat angles P-C4'-P energy: -34.206 tors. eta vs tors. theta energy: -54.147 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -770.165497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.165497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.765497 (E_RNA) where: Base-Base interactions energy: -452.564 where: short stacking energy: -193.646 Base-Backbone interact. energy: 0.698 local terms energy: -186.899168 where: bonds (distance) C4'-P energy: -32.951 bonds (distance) P-C4' energy: -43.723 flat angles C4'-P-C4' energy: -35.837 flat angles P-C4'-P energy: -23.805 tors. eta vs tors. theta energy: -50.583 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -1083.889133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.889133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.889133 (E_RNA) where: Base-Base interactions energy: -663.860 where: short stacking energy: -281.584 Base-Backbone interact. energy: -0.811 local terms energy: -284.218828 where: bonds (distance) C4'-P energy: -43.619 bonds (distance) P-C4' energy: -55.143 flat angles C4'-P-C4' energy: -60.423 flat angles P-C4'-P energy: -42.434 tors. eta vs tors. theta energy: -82.600 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -1073.929233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.929233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.929233 (E_RNA) where: Base-Base interactions energy: -658.500 where: short stacking energy: -275.415 Base-Backbone interact. energy: -0.806 local terms energy: -279.623868 where: bonds (distance) C4'-P energy: -46.491 bonds (distance) P-C4' energy: -51.265 flat angles C4'-P-C4' energy: -51.810 flat angles P-C4'-P energy: -50.118 tors. eta vs tors. theta energy: -79.940 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -1041.629016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.629016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.429016 (E_RNA) where: Base-Base interactions energy: -617.808 where: short stacking energy: -261.628 Base-Backbone interact. energy: -0.549 local terms energy: -290.072075 where: bonds (distance) C4'-P energy: -51.994 bonds (distance) P-C4' energy: -54.030 flat angles C4'-P-C4' energy: -65.002 flat angles P-C4'-P energy: -43.246 tors. eta vs tors. theta energy: -75.800 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -1008.358956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.358956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.358956 (E_RNA) where: Base-Base interactions energy: -609.163 where: short stacking energy: -262.539 Base-Backbone interact. energy: -1.618 local terms energy: -262.577949 where: bonds (distance) C4'-P energy: -47.832 bonds (distance) P-C4' energy: -49.689 flat angles C4'-P-C4' energy: -57.333 flat angles P-C4'-P energy: -35.049 tors. eta vs tors. theta energy: -72.675 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -989.418386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.418386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.018386 (E_RNA) where: Base-Base interactions energy: -581.969 where: short stacking energy: -256.014 Base-Backbone interact. energy: 0.248 local terms energy: -276.297659 where: bonds (distance) C4'-P energy: -48.730 bonds (distance) P-C4' energy: -47.409 flat angles C4'-P-C4' energy: -61.776 flat angles P-C4'-P energy: -40.765 tors. eta vs tors. theta energy: -77.618 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -921.590042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.590042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.590042 (E_RNA) where: Base-Base interactions energy: -543.245 where: short stacking energy: -237.551 Base-Backbone interact. energy: -0.511 local terms energy: -242.833466 where: bonds (distance) C4'-P energy: -43.398 bonds (distance) P-C4' energy: -52.475 flat angles C4'-P-C4' energy: -55.623 flat angles P-C4'-P energy: -29.569 tors. eta vs tors. theta energy: -61.769 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -868.166375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.166375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.166375 (E_RNA) where: Base-Base interactions energy: -525.834 where: short stacking energy: -224.728 Base-Backbone interact. energy: 1.607 local terms energy: -208.939097 where: bonds (distance) C4'-P energy: -34.861 bonds (distance) P-C4' energy: -36.015 flat angles C4'-P-C4' energy: -51.825 flat angles P-C4'-P energy: -31.920 tors. eta vs tors. theta energy: -54.318 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -829.997150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.997150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.997150 (E_RNA) where: Base-Base interactions energy: -463.359 where: short stacking energy: -206.300 Base-Backbone interact. energy: -1.264 local terms energy: -230.373775 where: bonds (distance) C4'-P energy: -51.756 bonds (distance) P-C4' energy: -44.522 flat angles C4'-P-C4' energy: -51.563 flat angles P-C4'-P energy: -29.255 tors. eta vs tors. theta energy: -53.278 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -801.985212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.985212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.185212 (E_RNA) where: Base-Base interactions energy: -457.414 where: short stacking energy: -193.387 Base-Backbone interact. energy: 0.504 local terms energy: -208.274875 where: bonds (distance) C4'-P energy: -46.778 bonds (distance) P-C4' energy: -43.598 flat angles C4'-P-C4' energy: -34.300 flat angles P-C4'-P energy: -34.401 tors. eta vs tors. theta energy: -49.197 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -788.614152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.614152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.814152 (E_RNA) where: Base-Base interactions energy: -443.008 where: short stacking energy: -185.414 Base-Backbone interact. energy: -1.038 local terms energy: -207.768598 where: bonds (distance) C4'-P energy: -31.241 bonds (distance) P-C4' energy: -41.540 flat angles C4'-P-C4' energy: -48.175 flat angles P-C4'-P energy: -32.555 tors. eta vs tors. theta energy: -54.256 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -1079.768210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.768210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.968210 (E_RNA) where: Base-Base interactions energy: -658.229 where: short stacking energy: -279.196 Base-Backbone interact. energy: -0.915 local terms energy: -283.823561 where: bonds (distance) C4'-P energy: -48.973 bonds (distance) P-C4' energy: -47.847 flat angles C4'-P-C4' energy: -60.563 flat angles P-C4'-P energy: -39.206 tors. eta vs tors. theta energy: -87.234 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -1071.464343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.464343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.664343 (E_RNA) where: Base-Base interactions energy: -638.091 where: short stacking energy: -277.295 Base-Backbone interact. energy: -0.685 local terms energy: -295.888020 where: bonds (distance) C4'-P energy: -53.478 bonds (distance) P-C4' energy: -52.298 flat angles C4'-P-C4' energy: -61.558 flat angles P-C4'-P energy: -41.460 tors. eta vs tors. theta energy: -87.095 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -1030.456250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.456250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.856250 (E_RNA) where: Base-Base interactions energy: -617.183 where: short stacking energy: -269.928 Base-Backbone interact. energy: -0.586 local terms energy: -283.087114 where: bonds (distance) C4'-P energy: -48.054 bonds (distance) P-C4' energy: -57.115 flat angles C4'-P-C4' energy: -53.824 flat angles P-C4'-P energy: -44.677 tors. eta vs tors. theta energy: -79.417 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -1023.233408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.233408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.433408 (E_RNA) where: Base-Base interactions energy: -604.801 where: short stacking energy: -256.182 Base-Backbone interact. energy: 1.325 local terms energy: -282.957524 where: bonds (distance) C4'-P energy: -50.911 bonds (distance) P-C4' energy: -46.937 flat angles C4'-P-C4' energy: -62.584 flat angles P-C4'-P energy: -41.339 tors. eta vs tors. theta energy: -81.186 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -977.547891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.547891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.747891 (E_RNA) where: Base-Base interactions energy: -574.349 where: short stacking energy: -244.165 Base-Backbone interact. energy: -0.269 local terms energy: -266.129324 where: bonds (distance) C4'-P energy: -47.932 bonds (distance) P-C4' energy: -51.797 flat angles C4'-P-C4' energy: -53.094 flat angles P-C4'-P energy: -42.350 tors. eta vs tors. theta energy: -70.957 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -937.341363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.341363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.341363 (E_RNA) where: Base-Base interactions energy: -563.500 where: short stacking energy: -243.242 Base-Backbone interact. energy: -0.941 local terms energy: -237.899989 where: bonds (distance) C4'-P energy: -42.351 bonds (distance) P-C4' energy: -47.339 flat angles C4'-P-C4' energy: -53.293 flat angles P-C4'-P energy: -33.882 tors. eta vs tors. theta energy: -61.035 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -859.261702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.261702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.061702 (E_RNA) where: Base-Base interactions energy: -498.938 where: short stacking energy: -224.867 Base-Backbone interact. energy: 1.228 local terms energy: -228.351383 where: bonds (distance) C4'-P energy: -47.100 bonds (distance) P-C4' energy: -37.955 flat angles C4'-P-C4' energy: -54.084 flat angles P-C4'-P energy: -31.767 tors. eta vs tors. theta energy: -57.445 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -842.691015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.691015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.691015 (E_RNA) where: Base-Base interactions energy: -489.630 where: short stacking energy: -212.077 Base-Backbone interact. energy: 1.146 local terms energy: -219.207010 where: bonds (distance) C4'-P energy: -40.425 bonds (distance) P-C4' energy: -57.394 flat angles C4'-P-C4' energy: -47.290 flat angles P-C4'-P energy: -24.314 tors. eta vs tors. theta energy: -49.785 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -805.778037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.778037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.778037 (E_RNA) where: Base-Base interactions energy: -444.220 where: short stacking energy: -183.867 Base-Backbone interact. energy: -0.870 local terms energy: -225.688281 where: bonds (distance) C4'-P energy: -49.065 bonds (distance) P-C4' energy: -46.578 flat angles C4'-P-C4' energy: -40.825 flat angles P-C4'-P energy: -37.689 tors. eta vs tors. theta energy: -51.532 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -809.149496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.149496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.349496 (E_RNA) where: Base-Base interactions energy: -457.698 where: short stacking energy: -183.895 Base-Backbone interact. energy: -0.545 local terms energy: -214.106607 where: bonds (distance) C4'-P energy: -38.659 bonds (distance) P-C4' energy: -45.340 flat angles C4'-P-C4' energy: -43.429 flat angles P-C4'-P energy: -37.653 tors. eta vs tors. theta energy: -49.026 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -1068.707418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.707418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.707418 (E_RNA) where: Base-Base interactions energy: -643.252 where: short stacking energy: -270.095 Base-Backbone interact. energy: 0.106 local terms energy: -290.561456 where: bonds (distance) C4'-P energy: -50.183 bonds (distance) P-C4' energy: -59.480 flat angles C4'-P-C4' energy: -60.193 flat angles P-C4'-P energy: -38.480 tors. eta vs tors. theta energy: -82.226 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -1069.319013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.319013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.519013 (E_RNA) where: Base-Base interactions energy: -654.212 where: short stacking energy: -288.401 Base-Backbone interact. energy: -0.024 local terms energy: -278.282842 where: bonds (distance) C4'-P energy: -47.518 bonds (distance) P-C4' energy: -44.465 flat angles C4'-P-C4' energy: -60.532 flat angles P-C4'-P energy: -33.848 tors. eta vs tors. theta energy: -91.921 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -1035.301204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.301204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.101204 (E_RNA) where: Base-Base interactions energy: -621.626 where: short stacking energy: -284.031 Base-Backbone interact. energy: -0.558 local terms energy: -279.917502 where: bonds (distance) C4'-P energy: -42.254 bonds (distance) P-C4' energy: -59.690 flat angles C4'-P-C4' energy: -53.114 flat angles P-C4'-P energy: -41.657 tors. eta vs tors. theta energy: -83.203 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -1049.613573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.613573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.813573 (E_RNA) where: Base-Base interactions energy: -636.473 where: short stacking energy: -283.108 Base-Backbone interact. energy: 1.636 local terms energy: -277.977346 where: bonds (distance) C4'-P energy: -47.721 bonds (distance) P-C4' energy: -51.940 flat angles C4'-P-C4' energy: -55.866 flat angles P-C4'-P energy: -39.773 tors. eta vs tors. theta energy: -82.677 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -975.811442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.811442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.811442 (E_RNA) where: Base-Base interactions energy: -573.271 where: short stacking energy: -256.526 Base-Backbone interact. energy: -0.439 local terms energy: -267.101198 where: bonds (distance) C4'-P energy: -43.741 bonds (distance) P-C4' energy: -47.419 flat angles C4'-P-C4' energy: -54.534 flat angles P-C4'-P energy: -43.529 tors. eta vs tors. theta energy: -77.878 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -954.052313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.052313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.252313 (E_RNA) where: Base-Base interactions energy: -578.087 where: short stacking energy: -243.362 Base-Backbone interact. energy: 0.032 local terms energy: -239.197158 where: bonds (distance) C4'-P energy: -40.138 bonds (distance) P-C4' energy: -50.718 flat angles C4'-P-C4' energy: -49.778 flat angles P-C4'-P energy: -34.060 tors. eta vs tors. theta energy: -64.503 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -862.145813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.145813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.945813 (E_RNA) where: Base-Base interactions energy: -498.143 where: short stacking energy: -217.201 Base-Backbone interact. energy: -0.158 local terms energy: -230.644775 where: bonds (distance) C4'-P energy: -37.525 bonds (distance) P-C4' energy: -44.987 flat angles C4'-P-C4' energy: -56.847 flat angles P-C4'-P energy: -35.183 tors. eta vs tors. theta energy: -56.103 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -847.533970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.533970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.133970 (E_RNA) where: Base-Base interactions energy: -490.594 where: short stacking energy: -212.130 Base-Backbone interact. energy: -0.299 local terms energy: -225.241261 where: bonds (distance) C4'-P energy: -48.272 bonds (distance) P-C4' energy: -50.177 flat angles C4'-P-C4' energy: -46.672 flat angles P-C4'-P energy: -28.438 tors. eta vs tors. theta energy: -51.683 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -795.941980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.941980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.941980 (E_RNA) where: Base-Base interactions energy: -455.490 where: short stacking energy: -181.468 Base-Backbone interact. energy: -0.807 local terms energy: -204.645124 where: bonds (distance) C4'-P energy: -38.644 bonds (distance) P-C4' energy: -38.123 flat angles C4'-P-C4' energy: -50.607 flat angles P-C4'-P energy: -29.420 tors. eta vs tors. theta energy: -47.851 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -796.031818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.031818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.231818 (E_RNA) where: Base-Base interactions energy: -468.048 where: short stacking energy: -193.932 Base-Backbone interact. energy: -0.628 local terms energy: -199.555289 where: bonds (distance) C4'-P energy: -31.342 bonds (distance) P-C4' energy: -44.364 flat angles C4'-P-C4' energy: -48.838 flat angles P-C4'-P energy: -25.769 tors. eta vs tors. theta energy: -49.242 Dist. restrs. and SS energy: -127.800 (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: 284 Temperature: 0.900000 Total energy: -1097.746119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.746119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.746119 (E_RNA) where: Base-Base interactions energy: -670.330 where: short stacking energy: -292.275 Base-Backbone interact. energy: 1.182 local terms energy: -293.598382 where: bonds (distance) C4'-P energy: -45.345 bonds (distance) P-C4' energy: -61.255 flat angles C4'-P-C4' energy: -61.623 flat angles P-C4'-P energy: -39.223 tors. eta vs tors. theta energy: -86.152 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -1056.332487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.332487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.532487 (E_RNA) where: Base-Base interactions energy: -637.778 where: short stacking energy: -259.363 Base-Backbone interact. energy: -0.254 local terms energy: -281.500116 where: bonds (distance) C4'-P energy: -49.529 bonds (distance) P-C4' energy: -55.166 flat angles C4'-P-C4' energy: -58.287 flat angles P-C4'-P energy: -35.593 tors. eta vs tors. theta energy: -82.924 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -1039.096097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.096097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.296097 (E_RNA) where: Base-Base interactions energy: -633.778 where: short stacking energy: -271.781 Base-Backbone interact. energy: -0.326 local terms energy: -268.192727 where: bonds (distance) C4'-P energy: -48.543 bonds (distance) P-C4' energy: -38.268 flat angles C4'-P-C4' energy: -59.711 flat angles P-C4'-P energy: -42.005 tors. eta vs tors. theta energy: -79.665 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -1054.226782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.226782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.426782 (E_RNA) where: Base-Base interactions energy: -641.967 where: short stacking energy: -285.981 Base-Backbone interact. energy: -0.735 local terms energy: -274.724099 where: bonds (distance) C4'-P energy: -49.459 bonds (distance) P-C4' energy: -44.197 flat angles C4'-P-C4' energy: -61.195 flat angles P-C4'-P energy: -40.046 tors. eta vs tors. theta energy: -79.827 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -987.794833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.794833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.794833 (E_RNA) where: Base-Base interactions energy: -593.508 where: short stacking energy: -256.018 Base-Backbone interact. energy: 0.312 local terms energy: -259.598088 where: bonds (distance) C4'-P energy: -43.241 bonds (distance) P-C4' energy: -52.961 flat angles C4'-P-C4' energy: -59.810 flat angles P-C4'-P energy: -35.991 tors. eta vs tors. theta energy: -67.595 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -955.860966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.860966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.660966 (E_RNA) where: Base-Base interactions energy: -574.354 where: short stacking energy: -253.093 Base-Backbone interact. energy: -0.612 local terms energy: -247.694974 where: bonds (distance) C4'-P energy: -38.134 bonds (distance) P-C4' energy: -44.425 flat angles C4'-P-C4' energy: -57.487 flat angles P-C4'-P energy: -33.634 tors. eta vs tors. theta energy: -74.015 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -871.660888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.660888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.460888 (E_RNA) where: Base-Base interactions energy: -504.905 where: short stacking energy: -206.692 Base-Backbone interact. energy: -0.320 local terms energy: -233.235461 where: bonds (distance) C4'-P energy: -39.030 bonds (distance) P-C4' energy: -53.508 flat angles C4'-P-C4' energy: -41.895 flat angles P-C4'-P energy: -33.007 tors. eta vs tors. theta energy: -65.796 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -837.959591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.959591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.359591 (E_RNA) where: Base-Base interactions energy: -473.048 where: short stacking energy: -205.359 Base-Backbone interact. energy: 0.383 local terms energy: -235.694664 where: bonds (distance) C4'-P energy: -36.219 bonds (distance) P-C4' energy: -55.570 flat angles C4'-P-C4' energy: -56.214 flat angles P-C4'-P energy: -33.569 tors. eta vs tors. theta energy: -54.123 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -828.970221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.970221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.170221 (E_RNA) where: Base-Base interactions energy: -499.794 where: short stacking energy: -208.809 Base-Backbone interact. energy: 5.640 local terms energy: -207.016033 where: bonds (distance) C4'-P energy: -34.644 bonds (distance) P-C4' energy: -44.106 flat angles C4'-P-C4' energy: -44.249 flat angles P-C4'-P energy: -27.942 tors. eta vs tors. theta energy: -56.076 Dist. restrs. and SS energy: -127.800 (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: 284 Temperature: 1.350000 Total energy: -789.103227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.103227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.303227 (E_RNA) where: Base-Base interactions energy: -445.048 where: short stacking energy: -183.167 Base-Backbone interact. energy: -0.013 local terms energy: -207.242753 where: bonds (distance) C4'-P energy: -38.400 bonds (distance) P-C4' energy: -43.368 flat angles C4'-P-C4' energy: -47.512 flat angles P-C4'-P energy: -26.386 tors. eta vs tors. theta energy: -51.577 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -1093.560923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.560923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.560923 (E_RNA) where: Base-Base interactions energy: -664.777 where: short stacking energy: -293.538 Base-Backbone interact. energy: -0.371 local terms energy: -293.412511 where: bonds (distance) C4'-P energy: -57.116 bonds (distance) P-C4' energy: -50.479 flat angles C4'-P-C4' energy: -62.818 flat angles P-C4'-P energy: -33.689 tors. eta vs tors. theta energy: -89.310 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -1072.515640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.515640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.515640 (E_RNA) where: Base-Base interactions energy: -652.225 where: short stacking energy: -278.736 Base-Backbone interact. energy: -0.344 local terms energy: -284.946672 where: bonds (distance) C4'-P energy: -51.524 bonds (distance) P-C4' energy: -45.491 flat angles C4'-P-C4' energy: -65.203 flat angles P-C4'-P energy: -43.706 tors. eta vs tors. theta energy: -79.023 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -1040.154797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.154797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.154797 (E_RNA) where: Base-Base interactions energy: -644.206 where: short stacking energy: -283.281 Base-Backbone interact. energy: -0.342 local terms energy: -260.606895 where: bonds (distance) C4'-P energy: -49.000 bonds (distance) P-C4' energy: -42.367 flat angles C4'-P-C4' energy: -58.985 flat angles P-C4'-P energy: -36.027 tors. eta vs tors. theta energy: -74.228 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -1051.355901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.355901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.355901 (E_RNA) where: Base-Base interactions energy: -638.183 where: short stacking energy: -276.939 Base-Backbone interact. energy: -0.780 local terms energy: -277.393205 where: bonds (distance) C4'-P energy: -44.782 bonds (distance) P-C4' energy: -56.529 flat angles C4'-P-C4' energy: -52.506 flat angles P-C4'-P energy: -42.334 tors. eta vs tors. theta energy: -81.242 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -970.797106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.797106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.997106 (E_RNA) where: Base-Base interactions energy: -598.849 where: short stacking energy: -239.121 Base-Backbone interact. energy: -0.928 local terms energy: -234.219655 where: bonds (distance) C4'-P energy: -41.981 bonds (distance) P-C4' energy: -38.139 flat angles C4'-P-C4' energy: -61.204 flat angles P-C4'-P energy: -33.771 tors. eta vs tors. theta energy: -59.126 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -936.259156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.259156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.059156 (E_RNA) where: Base-Base interactions energy: -562.663 where: short stacking energy: -243.045 Base-Backbone interact. energy: -0.327 local terms energy: -240.068880 where: bonds (distance) C4'-P energy: -41.686 bonds (distance) P-C4' energy: -40.167 flat angles C4'-P-C4' energy: -48.015 flat angles P-C4'-P energy: -37.945 tors. eta vs tors. theta energy: -72.256 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -863.562513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.562513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.562513 (E_RNA) where: Base-Base interactions energy: -495.105 where: short stacking energy: -212.910 Base-Backbone interact. energy: -0.751 local terms energy: -232.706355 where: bonds (distance) C4'-P energy: -48.748 bonds (distance) P-C4' energy: -43.609 flat angles C4'-P-C4' energy: -53.994 flat angles P-C4'-P energy: -32.550 tors. eta vs tors. theta energy: -53.805 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -843.892571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.892571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.492571 (E_RNA) where: Base-Base interactions energy: -487.332 where: short stacking energy: -209.394 Base-Backbone interact. energy: -3.315 local terms energy: -221.846024 where: bonds (distance) C4'-P energy: -38.065 bonds (distance) P-C4' energy: -35.819 flat angles C4'-P-C4' energy: -50.484 flat angles P-C4'-P energy: -37.999 tors. eta vs tors. theta energy: -59.479 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -814.148526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.148526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.748526 (E_RNA) where: Base-Base interactions energy: -464.140 where: short stacking energy: -192.290 Base-Backbone interact. energy: 1.838 local terms energy: -220.446830 where: bonds (distance) C4'-P energy: -42.842 bonds (distance) P-C4' energy: -37.126 flat angles C4'-P-C4' energy: -46.682 flat angles P-C4'-P energy: -37.584 tors. eta vs tors. theta energy: -56.212 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -797.884130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.884130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.084130 (E_RNA) where: Base-Base interactions energy: -472.081 where: short stacking energy: -199.766 Base-Backbone interact. energy: -0.501 local terms energy: -197.502048 where: bonds (distance) C4'-P energy: -30.756 bonds (distance) P-C4' energy: -47.924 flat angles C4'-P-C4' energy: -42.565 flat angles P-C4'-P energy: -29.829 tors. eta vs tors. theta energy: -46.428 Dist. restrs. and SS energy: -127.800 (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: 286 Temperature: 0.900000 Total energy: -1071.687298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.687298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.887298 (E_RNA) where: Base-Base interactions energy: -641.453 where: short stacking energy: -263.462 Base-Backbone interact. energy: -0.056 local terms energy: -293.377849 where: bonds (distance) C4'-P energy: -53.823 bonds (distance) P-C4' energy: -58.076 flat angles C4'-P-C4' energy: -57.842 flat angles P-C4'-P energy: -45.222 tors. eta vs tors. theta energy: -78.415 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -1063.823800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.823800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.623800 (E_RNA) where: Base-Base interactions energy: -634.441 where: short stacking energy: -270.064 Base-Backbone interact. energy: -0.060 local terms energy: -296.122914 where: bonds (distance) C4'-P energy: -49.479 bonds (distance) P-C4' energy: -55.398 flat angles C4'-P-C4' energy: -62.284 flat angles P-C4'-P energy: -47.942 tors. eta vs tors. theta energy: -81.020 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -1036.377652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.377652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.377652 (E_RNA) where: Base-Base interactions energy: -642.876 where: short stacking energy: -274.359 Base-Backbone interact. energy: 1.055 local terms energy: -259.556274 where: bonds (distance) C4'-P energy: -34.386 bonds (distance) P-C4' energy: -50.269 flat angles C4'-P-C4' energy: -55.051 flat angles P-C4'-P energy: -43.426 tors. eta vs tors. theta energy: -76.424 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -1030.389630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.389630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.589630 (E_RNA) where: Base-Base interactions energy: -626.238 where: short stacking energy: -279.323 Base-Backbone interact. energy: -0.795 local terms energy: -266.556797 where: bonds (distance) C4'-P energy: -40.396 bonds (distance) P-C4' energy: -47.970 flat angles C4'-P-C4' energy: -54.793 flat angles P-C4'-P energy: -39.649 tors. eta vs tors. theta energy: -83.749 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -949.891582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.891582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.891582 (E_RNA) where: Base-Base interactions energy: -563.262 where: short stacking energy: -249.053 Base-Backbone interact. energy: 0.138 local terms energy: -251.766942 where: bonds (distance) C4'-P energy: -42.917 bonds (distance) P-C4' energy: -46.518 flat angles C4'-P-C4' energy: -56.914 flat angles P-C4'-P energy: -37.306 tors. eta vs tors. theta energy: -68.112 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -955.429167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.429167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.429167 (E_RNA) where: Base-Base interactions energy: -572.801 where: short stacking energy: -224.415 Base-Backbone interact. energy: -1.726 local terms energy: -245.902392 where: bonds (distance) C4'-P energy: -52.308 bonds (distance) P-C4' energy: -44.132 flat angles C4'-P-C4' energy: -52.149 flat angles P-C4'-P energy: -31.681 tors. eta vs tors. theta energy: -65.633 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -865.733304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.733304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.733304 (E_RNA) where: Base-Base interactions energy: -478.990 where: short stacking energy: -197.742 Base-Backbone interact. energy: -0.224 local terms energy: -251.518369 where: bonds (distance) C4'-P energy: -56.857 bonds (distance) P-C4' energy: -50.607 flat angles C4'-P-C4' energy: -53.125 flat angles P-C4'-P energy: -35.634 tors. eta vs tors. theta energy: -55.295 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -869.363667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.363667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.363667 (E_RNA) where: Base-Base interactions energy: -508.852 where: short stacking energy: -208.260 Base-Backbone interact. energy: -0.181 local terms energy: -234.331413 where: bonds (distance) C4'-P energy: -50.000 bonds (distance) P-C4' energy: -36.290 flat angles C4'-P-C4' energy: -45.148 flat angles P-C4'-P energy: -37.042 tors. eta vs tors. theta energy: -65.851 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -811.446296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.446296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.446296 (E_RNA) where: Base-Base interactions energy: -469.921 where: short stacking energy: -197.727 Base-Backbone interact. energy: 1.079 local terms energy: -207.603878 where: bonds (distance) C4'-P energy: -41.654 bonds (distance) P-C4' energy: -41.972 flat angles C4'-P-C4' energy: -42.330 flat angles P-C4'-P energy: -30.066 tors. eta vs tors. theta energy: -51.582 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -792.534176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.534176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.734176 (E_RNA) where: Base-Base interactions energy: -447.919 where: short stacking energy: -193.049 Base-Backbone interact. energy: 0.009 local terms energy: -207.824317 where: bonds (distance) C4'-P energy: -44.694 bonds (distance) P-C4' energy: -43.153 flat angles C4'-P-C4' energy: -51.966 flat angles P-C4'-P energy: -21.460 tors. eta vs tors. theta energy: -46.552 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -1095.557324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.557324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.557324 (E_RNA) where: Base-Base interactions energy: -666.132 where: short stacking energy: -284.786 Base-Backbone interact. energy: -0.160 local terms energy: -294.265094 where: bonds (distance) C4'-P energy: -55.101 bonds (distance) P-C4' energy: -53.130 flat angles C4'-P-C4' energy: -61.532 flat angles P-C4'-P energy: -43.933 tors. eta vs tors. theta energy: -80.569 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -1067.938863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.938863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.938863 (E_RNA) where: Base-Base interactions energy: -658.731 where: short stacking energy: -284.948 Base-Backbone interact. energy: -0.554 local terms energy: -273.654379 where: bonds (distance) C4'-P energy: -50.677 bonds (distance) P-C4' energy: -45.953 flat angles C4'-P-C4' energy: -58.463 flat angles P-C4'-P energy: -40.758 tors. eta vs tors. theta energy: -77.803 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -1060.091718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.091718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.091718 (E_RNA) where: Base-Base interactions energy: -638.710 where: short stacking energy: -281.631 Base-Backbone interact. energy: 0.837 local terms energy: -287.218448 where: bonds (distance) C4'-P energy: -55.134 bonds (distance) P-C4' energy: -43.764 flat angles C4'-P-C4' energy: -62.057 flat angles P-C4'-P energy: -40.858 tors. eta vs tors. theta energy: -85.405 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -1026.764376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.764376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.764376 (E_RNA) where: Base-Base interactions energy: -620.019 where: short stacking energy: -274.632 Base-Backbone interact. energy: -0.770 local terms energy: -270.975630 where: bonds (distance) C4'-P energy: -49.585 bonds (distance) P-C4' energy: -39.623 flat angles C4'-P-C4' energy: -58.451 flat angles P-C4'-P energy: -39.695 tors. eta vs tors. theta energy: -83.622 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -989.887939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.887939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.887939 (E_RNA) where: Base-Base interactions energy: -586.678 where: short stacking energy: -260.025 Base-Backbone interact. energy: -0.056 local terms energy: -268.154341 where: bonds (distance) C4'-P energy: -44.726 bonds (distance) P-C4' energy: -48.473 flat angles C4'-P-C4' energy: -63.700 flat angles P-C4'-P energy: -33.969 tors. eta vs tors. theta energy: -77.286 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -958.948139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.948139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.348139 (E_RNA) where: Base-Base interactions energy: -582.092 where: short stacking energy: -241.515 Base-Backbone interact. energy: -0.308 local terms energy: -246.948175 where: bonds (distance) C4'-P energy: -38.794 bonds (distance) P-C4' energy: -47.448 flat angles C4'-P-C4' energy: -57.195 flat angles P-C4'-P energy: -40.640 tors. eta vs tors. theta energy: -62.870 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -869.933230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.933230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.933230 (E_RNA) where: Base-Base interactions energy: -504.074 where: short stacking energy: -218.004 Base-Backbone interact. energy: -0.143 local terms energy: -230.716213 where: bonds (distance) C4'-P energy: -41.741 bonds (distance) P-C4' energy: -50.190 flat angles C4'-P-C4' energy: -47.480 flat angles P-C4'-P energy: -35.299 tors. eta vs tors. theta energy: -56.008 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -866.278594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.278594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.878594 (E_RNA) where: Base-Base interactions energy: -504.022 where: short stacking energy: -220.189 Base-Backbone interact. energy: -0.422 local terms energy: -230.434661 where: bonds (distance) C4'-P energy: -45.982 bonds (distance) P-C4' energy: -37.638 flat angles C4'-P-C4' energy: -45.094 flat angles P-C4'-P energy: -28.205 tors. eta vs tors. theta energy: -73.514 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -816.845871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.845871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.445871 (E_RNA) where: Base-Base interactions energy: -477.950 where: short stacking energy: -201.283 Base-Backbone interact. energy: -0.424 local terms energy: -207.071072 where: bonds (distance) C4'-P energy: -50.262 bonds (distance) P-C4' energy: -35.715 flat angles C4'-P-C4' energy: -40.531 flat angles P-C4'-P energy: -31.284 tors. eta vs tors. theta energy: -49.279 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -796.499225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.499225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.499225 (E_RNA) where: Base-Base interactions energy: -460.963 where: short stacking energy: -196.740 Base-Backbone interact. energy: -0.984 local terms energy: -199.552015 where: bonds (distance) C4'-P energy: -34.533 bonds (distance) P-C4' energy: -48.443 flat angles C4'-P-C4' energy: -40.271 flat angles P-C4'-P energy: -31.672 tors. eta vs tors. theta energy: -44.633 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -1091.263297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.263297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.263297 (E_RNA) where: Base-Base interactions energy: -670.343 where: short stacking energy: -289.682 Base-Backbone interact. energy: -1.086 local terms energy: -284.834089 where: bonds (distance) C4'-P energy: -50.158 bonds (distance) P-C4' energy: -50.102 flat angles C4'-P-C4' energy: -61.300 flat angles P-C4'-P energy: -42.173 tors. eta vs tors. theta energy: -81.102 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -1071.357839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.357839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.557839 (E_RNA) where: Base-Base interactions energy: -650.409 where: short stacking energy: -277.314 Base-Backbone interact. energy: -1.461 local terms energy: -282.687879 where: bonds (distance) C4'-P energy: -48.032 bonds (distance) P-C4' energy: -55.635 flat angles C4'-P-C4' energy: -58.307 flat angles P-C4'-P energy: -43.154 tors. eta vs tors. theta energy: -77.559 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -1051.402474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.402474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.402474 (E_RNA) where: Base-Base interactions energy: -636.688 where: short stacking energy: -271.860 Base-Backbone interact. energy: -0.543 local terms energy: -279.171364 where: bonds (distance) C4'-P energy: -47.987 bonds (distance) P-C4' energy: -53.416 flat angles C4'-P-C4' energy: -57.894 flat angles P-C4'-P energy: -39.912 tors. eta vs tors. theta energy: -79.962 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -1050.366121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.366121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.366121 (E_RNA) where: Base-Base interactions energy: -631.085 where: short stacking energy: -257.702 Base-Backbone interact. energy: -0.738 local terms energy: -283.543425 where: bonds (distance) C4'-P energy: -50.209 bonds (distance) P-C4' energy: -56.018 flat angles C4'-P-C4' energy: -60.368 flat angles P-C4'-P energy: -39.752 tors. eta vs tors. theta energy: -77.195 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -965.700118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.700118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.900118 (E_RNA) where: Base-Base interactions energy: -588.211 where: short stacking energy: -241.544 Base-Backbone interact. energy: 0.280 local terms energy: -240.968347 where: bonds (distance) C4'-P energy: -45.642 bonds (distance) P-C4' energy: -41.948 flat angles C4'-P-C4' energy: -53.236 flat angles P-C4'-P energy: -31.820 tors. eta vs tors. theta energy: -68.323 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -953.835193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.835193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.835193 (E_RNA) where: Base-Base interactions energy: -566.028 where: short stacking energy: -245.595 Base-Backbone interact. energy: -0.370 local terms energy: -252.436718 where: bonds (distance) C4'-P energy: -37.498 bonds (distance) P-C4' energy: -46.453 flat angles C4'-P-C4' energy: -52.778 flat angles P-C4'-P energy: -40.355 tors. eta vs tors. theta energy: -75.353 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -871.241975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.241975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.441975 (E_RNA) where: Base-Base interactions energy: -510.057 where: short stacking energy: -210.044 Base-Backbone interact. energy: 0.577 local terms energy: -224.962030 where: bonds (distance) C4'-P energy: -49.176 bonds (distance) P-C4' energy: -39.855 flat angles C4'-P-C4' energy: -51.199 flat angles P-C4'-P energy: -26.650 tors. eta vs tors. theta energy: -58.082 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -862.397674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.397674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.197674 (E_RNA) where: Base-Base interactions energy: -487.724 where: short stacking energy: -214.045 Base-Backbone interact. energy: -0.968 local terms energy: -240.505916 where: bonds (distance) C4'-P energy: -49.996 bonds (distance) P-C4' energy: -46.923 flat angles C4'-P-C4' energy: -46.718 flat angles P-C4'-P energy: -37.527 tors. eta vs tors. theta energy: -59.342 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -819.203019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.203019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.203019 (E_RNA) where: Base-Base interactions energy: -469.668 where: short stacking energy: -195.640 Base-Backbone interact. energy: 0.471 local terms energy: -215.006190 where: bonds (distance) C4'-P energy: -43.223 bonds (distance) P-C4' energy: -45.219 flat angles C4'-P-C4' energy: -41.829 flat angles P-C4'-P energy: -31.522 tors. eta vs tors. theta energy: -53.214 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -801.615769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.615769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.615769 (E_RNA) where: Base-Base interactions energy: -471.624 where: short stacking energy: -205.891 Base-Backbone interact. energy: -0.360 local terms energy: -194.632176 where: bonds (distance) C4'-P energy: -34.497 bonds (distance) P-C4' energy: -33.542 flat angles C4'-P-C4' energy: -34.894 flat angles P-C4'-P energy: -35.706 tors. eta vs tors. theta energy: -55.993 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -1100.994481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.994481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.994481 (E_RNA) where: Base-Base interactions energy: -666.223 where: short stacking energy: -280.840 Base-Backbone interact. energy: -1.271 local terms energy: -298.500341 where: bonds (distance) C4'-P energy: -53.632 bonds (distance) P-C4' energy: -55.216 flat angles C4'-P-C4' energy: -60.111 flat angles P-C4'-P energy: -45.263 tors. eta vs tors. theta energy: -84.278 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -1074.862555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.862555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.062555 (E_RNA) where: Base-Base interactions energy: -656.214 where: short stacking energy: -288.893 Base-Backbone interact. energy: -0.684 local terms energy: -281.165525 where: bonds (distance) C4'-P energy: -46.871 bonds (distance) P-C4' energy: -47.892 flat angles C4'-P-C4' energy: -59.228 flat angles P-C4'-P energy: -41.455 tors. eta vs tors. theta energy: -85.721 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -1039.904746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.904746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.104746 (E_RNA) where: Base-Base interactions energy: -630.186 where: short stacking energy: -272.116 Base-Backbone interact. energy: 6.618 local terms energy: -279.537015 where: bonds (distance) C4'-P energy: -44.613 bonds (distance) P-C4' energy: -61.524 flat angles C4'-P-C4' energy: -57.257 flat angles P-C4'-P energy: -40.388 tors. eta vs tors. theta energy: -75.754 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -1054.039866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.039866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.839866 (E_RNA) where: Base-Base interactions energy: -634.256 where: short stacking energy: -274.873 Base-Backbone interact. energy: -0.702 local terms energy: -285.881795 where: bonds (distance) C4'-P energy: -47.573 bonds (distance) P-C4' energy: -52.891 flat angles C4'-P-C4' energy: -56.968 flat angles P-C4'-P energy: -42.681 tors. eta vs tors. theta energy: -85.769 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -959.264663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.264663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.264663 (E_RNA) where: Base-Base interactions energy: -593.093 where: short stacking energy: -251.569 Base-Backbone interact. energy: -0.482 local terms energy: -230.689301 where: bonds (distance) C4'-P energy: -32.192 bonds (distance) P-C4' energy: -42.260 flat angles C4'-P-C4' energy: -47.197 flat angles P-C4'-P energy: -34.665 tors. eta vs tors. theta energy: -74.375 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -962.764051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.764051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.964051 (E_RNA) where: Base-Base interactions energy: -578.754 where: short stacking energy: -241.985 Base-Backbone interact. energy: 0.077 local terms energy: -247.286746 where: bonds (distance) C4'-P energy: -32.856 bonds (distance) P-C4' energy: -48.087 flat angles C4'-P-C4' energy: -61.177 flat angles P-C4'-P energy: -31.800 tors. eta vs tors. theta energy: -73.368 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -900.893529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.893529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.093529 (E_RNA) where: Base-Base interactions energy: -517.903 where: short stacking energy: -205.433 Base-Backbone interact. energy: -0.549 local terms energy: -245.641613 where: bonds (distance) C4'-P energy: -48.951 bonds (distance) P-C4' energy: -42.450 flat angles C4'-P-C4' energy: -57.887 flat angles P-C4'-P energy: -41.002 tors. eta vs tors. theta energy: -55.352 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -825.820932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.820932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.220932 (E_RNA) where: Base-Base interactions energy: -478.906 where: short stacking energy: -203.906 Base-Backbone interact. energy: 0.411 local terms energy: -217.725802 where: bonds (distance) C4'-P energy: -31.839 bonds (distance) P-C4' energy: -37.943 flat angles C4'-P-C4' energy: -47.113 flat angles P-C4'-P energy: -40.444 tors. eta vs tors. theta energy: -60.386 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -800.740780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.740780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.740780 (E_RNA) where: Base-Base interactions energy: -452.546 where: short stacking energy: -196.083 Base-Backbone interact. energy: -1.554 local terms energy: -211.640680 where: bonds (distance) C4'-P energy: -44.898 bonds (distance) P-C4' energy: -42.823 flat angles C4'-P-C4' energy: -49.581 flat angles P-C4'-P energy: -25.353 tors. eta vs tors. theta energy: -48.985 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -764.481308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.481308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.481308 (E_RNA) where: Base-Base interactions energy: -427.341 where: short stacking energy: -179.971 Base-Backbone interact. energy: 0.478 local terms energy: -202.618137 where: bonds (distance) C4'-P energy: -40.475 bonds (distance) P-C4' energy: -45.902 flat angles C4'-P-C4' energy: -42.913 flat angles P-C4'-P energy: -21.487 tors. eta vs tors. theta energy: -51.841 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -1081.984077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.984077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.184077 (E_RNA) where: Base-Base interactions energy: -660.962 where: short stacking energy: -275.767 Base-Backbone interact. energy: -0.641 local terms energy: -283.581363 where: bonds (distance) C4'-P energy: -52.336 bonds (distance) P-C4' energy: -47.283 flat angles C4'-P-C4' energy: -58.507 flat angles P-C4'-P energy: -43.239 tors. eta vs tors. theta energy: -82.217 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -1068.174841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.174841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.174841 (E_RNA) where: Base-Base interactions energy: -654.375 where: short stacking energy: -282.654 Base-Backbone interact. energy: -0.350 local terms energy: -278.450267 where: bonds (distance) C4'-P energy: -49.685 bonds (distance) P-C4' energy: -45.887 flat angles C4'-P-C4' energy: -57.023 flat angles P-C4'-P energy: -44.841 tors. eta vs tors. theta energy: -81.015 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -1052.174018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.174018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.374018 (E_RNA) where: Base-Base interactions energy: -631.660 where: short stacking energy: -274.698 Base-Backbone interact. energy: -0.547 local terms energy: -283.167206 where: bonds (distance) C4'-P energy: -44.800 bonds (distance) P-C4' energy: -58.791 flat angles C4'-P-C4' energy: -59.935 flat angles P-C4'-P energy: -35.654 tors. eta vs tors. theta energy: -83.986 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -1028.176224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.176224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.176224 (E_RNA) where: Base-Base interactions energy: -617.359 where: short stacking energy: -271.031 Base-Backbone interact. energy: -0.667 local terms energy: -275.150737 where: bonds (distance) C4'-P energy: -50.215 bonds (distance) P-C4' energy: -44.827 flat angles C4'-P-C4' energy: -54.011 flat angles P-C4'-P energy: -42.666 tors. eta vs tors. theta energy: -83.433 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -984.143882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.143882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.743882 (E_RNA) where: Base-Base interactions energy: -595.009 where: short stacking energy: -263.663 Base-Backbone interact. energy: -0.389 local terms energy: -257.345674 where: bonds (distance) C4'-P energy: -35.286 bonds (distance) P-C4' energy: -53.660 flat angles C4'-P-C4' energy: -56.519 flat angles P-C4'-P energy: -40.167 tors. eta vs tors. theta energy: -71.713 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -957.593244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.593244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.593244 (E_RNA) where: Base-Base interactions energy: -569.572 where: short stacking energy: -250.179 Base-Backbone interact. energy: 0.236 local terms energy: -253.256671 where: bonds (distance) C4'-P energy: -42.020 bonds (distance) P-C4' energy: -46.330 flat angles C4'-P-C4' energy: -60.659 flat angles P-C4'-P energy: -32.681 tors. eta vs tors. theta energy: -71.567 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -850.820277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.820277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.820277 (E_RNA) where: Base-Base interactions energy: -486.212 where: short stacking energy: -195.394 Base-Backbone interact. energy: 1.132 local terms energy: -230.740299 where: bonds (distance) C4'-P energy: -51.603 bonds (distance) P-C4' energy: -52.088 flat angles C4'-P-C4' energy: -48.440 flat angles P-C4'-P energy: -32.048 tors. eta vs tors. theta energy: -46.562 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -891.989772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.989772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.789772 (E_RNA) where: Base-Base interactions energy: -532.206 where: short stacking energy: -226.966 Base-Backbone interact. energy: 0.947 local terms energy: -227.530838 where: bonds (distance) C4'-P energy: -39.098 bonds (distance) P-C4' energy: -39.262 flat angles C4'-P-C4' energy: -49.211 flat angles P-C4'-P energy: -40.332 tors. eta vs tors. theta energy: -59.626 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -806.638311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.638311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.438311 (E_RNA) where: Base-Base interactions energy: -458.766 where: short stacking energy: -188.060 Base-Backbone interact. energy: -1.136 local terms energy: -213.536402 where: bonds (distance) C4'-P energy: -36.191 bonds (distance) P-C4' energy: -51.101 flat angles C4'-P-C4' energy: -49.599 flat angles P-C4'-P energy: -26.470 tors. eta vs tors. theta energy: -50.176 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -748.375879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.375879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.375879 (E_RNA) where: Base-Base interactions energy: -410.811 where: short stacking energy: -174.257 Base-Backbone interact. energy: -1.505 local terms energy: -201.060307 where: bonds (distance) C4'-P energy: -56.223 bonds (distance) P-C4' energy: -41.061 flat angles C4'-P-C4' energy: -49.508 flat angles P-C4'-P energy: -20.778 tors. eta vs tors. theta energy: -33.491 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -1113.477053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.477053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.477053 (E_RNA) where: Base-Base interactions energy: -697.271 where: short stacking energy: -294.116 Base-Backbone interact. energy: -0.875 local terms energy: -280.331196 where: bonds (distance) C4'-P energy: -46.510 bonds (distance) P-C4' energy: -49.700 flat angles C4'-P-C4' energy: -58.404 flat angles P-C4'-P energy: -41.331 tors. eta vs tors. theta energy: -84.387 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -1059.714835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.714835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.914835 (E_RNA) where: Base-Base interactions energy: -640.677 where: short stacking energy: -262.396 Base-Backbone interact. energy: -0.553 local terms energy: -281.684217 where: bonds (distance) C4'-P energy: -54.100 bonds (distance) P-C4' energy: -59.690 flat angles C4'-P-C4' energy: -58.230 flat angles P-C4'-P energy: -42.434 tors. eta vs tors. theta energy: -67.230 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -1058.038631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.038631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.038631 (E_RNA) where: Base-Base interactions energy: -653.749 where: short stacking energy: -269.836 Base-Backbone interact. energy: 0.404 local terms energy: -269.693589 where: bonds (distance) C4'-P energy: -41.017 bonds (distance) P-C4' energy: -49.158 flat angles C4'-P-C4' energy: -56.222 flat angles P-C4'-P energy: -39.720 tors. eta vs tors. theta energy: -83.576 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -1031.225524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.225524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.225524 (E_RNA) where: Base-Base interactions energy: -619.162 where: short stacking energy: -269.082 Base-Backbone interact. energy: -0.103 local terms energy: -276.960397 where: bonds (distance) C4'-P energy: -49.725 bonds (distance) P-C4' energy: -50.207 flat angles C4'-P-C4' energy: -53.891 flat angles P-C4'-P energy: -42.237 tors. eta vs tors. theta energy: -80.901 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -977.943066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.943066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.743066 (E_RNA) where: Base-Base interactions energy: -590.228 where: short stacking energy: -261.429 Base-Backbone interact. energy: -0.242 local terms energy: -254.273208 where: bonds (distance) C4'-P energy: -49.983 bonds (distance) P-C4' energy: -35.993 flat angles C4'-P-C4' energy: -57.994 flat angles P-C4'-P energy: -38.485 tors. eta vs tors. theta energy: -71.817 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -945.599111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.599111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.599111 (E_RNA) where: Base-Base interactions energy: -545.533 where: short stacking energy: -227.369 Base-Backbone interact. energy: -0.604 local terms energy: -264.462037 where: bonds (distance) C4'-P energy: -47.442 bonds (distance) P-C4' energy: -44.692 flat angles C4'-P-C4' energy: -59.841 flat angles P-C4'-P energy: -37.200 tors. eta vs tors. theta energy: -75.288 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -860.560155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.560155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.560155 (E_RNA) where: Base-Base interactions energy: -484.191 where: short stacking energy: -213.670 Base-Backbone interact. energy: -0.306 local terms energy: -241.062910 where: bonds (distance) C4'-P energy: -39.496 bonds (distance) P-C4' energy: -46.880 flat angles C4'-P-C4' energy: -49.367 flat angles P-C4'-P energy: -44.145 tors. eta vs tors. theta energy: -61.175 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -842.977360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.977360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.577360 (E_RNA) where: Base-Base interactions energy: -476.760 where: short stacking energy: -209.405 Base-Backbone interact. energy: 1.804 local terms energy: -236.620977 where: bonds (distance) C4'-P energy: -35.700 bonds (distance) P-C4' energy: -47.306 flat angles C4'-P-C4' energy: -57.598 flat angles P-C4'-P energy: -38.521 tors. eta vs tors. theta energy: -57.496 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -850.183525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.183525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.383525 (E_RNA) where: Base-Base interactions energy: -502.443 where: short stacking energy: -204.200 Base-Backbone interact. energy: 0.140 local terms energy: -211.080968 where: bonds (distance) C4'-P energy: -36.871 bonds (distance) P-C4' energy: -50.686 flat angles C4'-P-C4' energy: -44.918 flat angles P-C4'-P energy: -15.217 tors. eta vs tors. theta energy: -63.389 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -723.595659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.595659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.195659 (E_RNA) where: Base-Base interactions energy: -402.317 where: short stacking energy: -172.446 Base-Backbone interact. energy: -0.255 local terms energy: -189.623484 where: bonds (distance) C4'-P energy: -42.685 bonds (distance) P-C4' energy: -43.056 flat angles C4'-P-C4' energy: -43.846 flat angles P-C4'-P energy: -21.529 tors. eta vs tors. theta energy: -38.508 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -1082.596247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.596247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.396247 (E_RNA) where: Base-Base interactions energy: -675.627 where: short stacking energy: -294.492 Base-Backbone interact. energy: -0.054 local terms energy: -273.715729 where: bonds (distance) C4'-P energy: -48.038 bonds (distance) P-C4' energy: -49.328 flat angles C4'-P-C4' energy: -58.835 flat angles P-C4'-P energy: -36.330 tors. eta vs tors. theta energy: -81.184 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -1055.431097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.431097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.431097 (E_RNA) where: Base-Base interactions energy: -643.436 where: short stacking energy: -282.788 Base-Backbone interact. energy: -0.749 local terms energy: -276.245778 where: bonds (distance) C4'-P energy: -51.216 bonds (distance) P-C4' energy: -51.460 flat angles C4'-P-C4' energy: -57.362 flat angles P-C4'-P energy: -36.105 tors. eta vs tors. theta energy: -80.103 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -1049.020888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.020888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.020888 (E_RNA) where: Base-Base interactions energy: -641.841 where: short stacking energy: -274.729 Base-Backbone interact. energy: 0.442 local terms energy: -272.622537 where: bonds (distance) C4'-P energy: -53.194 bonds (distance) P-C4' energy: -44.781 flat angles C4'-P-C4' energy: -50.688 flat angles P-C4'-P energy: -40.512 tors. eta vs tors. theta energy: -83.447 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -1040.577914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.577914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.577914 (E_RNA) where: Base-Base interactions energy: -626.759 where: short stacking energy: -273.265 Base-Backbone interact. energy: 0.776 local terms energy: -279.594798 where: bonds (distance) C4'-P energy: -51.475 bonds (distance) P-C4' energy: -50.875 flat angles C4'-P-C4' energy: -58.199 flat angles P-C4'-P energy: -34.625 tors. eta vs tors. theta energy: -84.421 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -961.193625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.193625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.993625 (E_RNA) where: Base-Base interactions energy: -582.013 where: short stacking energy: -234.964 Base-Backbone interact. energy: -0.162 local terms energy: -245.818430 where: bonds (distance) C4'-P energy: -48.656 bonds (distance) P-C4' energy: -43.153 flat angles C4'-P-C4' energy: -55.099 flat angles P-C4'-P energy: -30.621 tors. eta vs tors. theta energy: -68.289 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -949.064734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.064734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.064734 (E_RNA) where: Base-Base interactions energy: -547.255 where: short stacking energy: -248.538 Base-Backbone interact. energy: -0.246 local terms energy: -266.563976 where: bonds (distance) C4'-P energy: -55.832 bonds (distance) P-C4' energy: -50.365 flat angles C4'-P-C4' energy: -50.697 flat angles P-C4'-P energy: -36.074 tors. eta vs tors. theta energy: -73.595 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -885.194532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.194532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.794532 (E_RNA) where: Base-Base interactions energy: -501.821 where: short stacking energy: -212.540 Base-Backbone interact. energy: 0.582 local terms energy: -252.555969 where: bonds (distance) C4'-P energy: -44.103 bonds (distance) P-C4' energy: -54.620 flat angles C4'-P-C4' energy: -48.577 flat angles P-C4'-P energy: -39.164 tors. eta vs tors. theta energy: -66.092 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -844.815145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.815145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.615145 (E_RNA) where: Base-Base interactions energy: -481.114 where: short stacking energy: -206.842 Base-Backbone interact. energy: 0.751 local terms energy: -231.251503 where: bonds (distance) C4'-P energy: -45.400 bonds (distance) P-C4' energy: -52.843 flat angles C4'-P-C4' energy: -54.137 flat angles P-C4'-P energy: -27.653 tors. eta vs tors. theta energy: -51.217 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -834.620931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.620931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.220931 (E_RNA) where: Base-Base interactions energy: -473.729 where: short stacking energy: -207.441 Base-Backbone interact. energy: 0.197 local terms energy: -229.688864 where: bonds (distance) C4'-P energy: -38.558 bonds (distance) P-C4' energy: -46.649 flat angles C4'-P-C4' energy: -47.338 flat angles P-C4'-P energy: -37.092 tors. eta vs tors. theta energy: -60.052 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -792.039609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.039609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.239609 (E_RNA) where: Base-Base interactions energy: -434.607 where: short stacking energy: -169.254 Base-Backbone interact. energy: -0.425 local terms energy: -220.207397 where: bonds (distance) C4'-P energy: -41.150 bonds (distance) P-C4' energy: -39.273 flat angles C4'-P-C4' energy: -46.030 flat angles P-C4'-P energy: -42.113 tors. eta vs tors. theta energy: -51.641 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -1076.920299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.920299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.720299 (E_RNA) where: Base-Base interactions energy: -657.386 where: short stacking energy: -273.374 Base-Backbone interact. energy: 1.219 local terms energy: -287.553016 where: bonds (distance) C4'-P energy: -58.042 bonds (distance) P-C4' energy: -50.772 flat angles C4'-P-C4' energy: -61.126 flat angles P-C4'-P energy: -43.634 tors. eta vs tors. theta energy: -73.979 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -1060.277743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.277743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.477743 (E_RNA) where: Base-Base interactions energy: -637.234 where: short stacking energy: -280.540 Base-Backbone interact. energy: -0.394 local terms energy: -285.849404 where: bonds (distance) C4'-P energy: -48.803 bonds (distance) P-C4' energy: -50.011 flat angles C4'-P-C4' energy: -62.782 flat angles P-C4'-P energy: -35.618 tors. eta vs tors. theta energy: -88.636 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -1043.073989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.073989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.273989 (E_RNA) where: Base-Base interactions energy: -627.107 where: short stacking energy: -266.411 Base-Backbone interact. energy: -0.563 local terms energy: -278.603412 where: bonds (distance) C4'-P energy: -51.266 bonds (distance) P-C4' energy: -47.159 flat angles C4'-P-C4' energy: -60.913 flat angles P-C4'-P energy: -41.518 tors. eta vs tors. theta energy: -77.747 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -1043.352437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.352437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.552437 (E_RNA) where: Base-Base interactions energy: -628.151 where: short stacking energy: -270.415 Base-Backbone interact. energy: -0.390 local terms energy: -278.011552 where: bonds (distance) C4'-P energy: -42.995 bonds (distance) P-C4' energy: -55.625 flat angles C4'-P-C4' energy: -55.847 flat angles P-C4'-P energy: -45.591 tors. eta vs tors. theta energy: -77.955 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -943.023693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.023693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.023693 (E_RNA) where: Base-Base interactions energy: -568.131 where: short stacking energy: -235.428 Base-Backbone interact. energy: 0.064 local terms energy: -239.957628 where: bonds (distance) C4'-P energy: -43.034 bonds (distance) P-C4' energy: -50.987 flat angles C4'-P-C4' energy: -41.145 flat angles P-C4'-P energy: -32.835 tors. eta vs tors. theta energy: -71.957 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -938.137918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.137918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.137918 (E_RNA) where: Base-Base interactions energy: -538.951 where: short stacking energy: -241.602 Base-Backbone interact. energy: 0.021 local terms energy: -264.207992 where: bonds (distance) C4'-P energy: -51.691 bonds (distance) P-C4' energy: -49.601 flat angles C4'-P-C4' energy: -52.569 flat angles P-C4'-P energy: -36.190 tors. eta vs tors. theta energy: -74.157 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -855.269394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.269394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.069394 (E_RNA) where: Base-Base interactions energy: -487.580 where: short stacking energy: -198.619 Base-Backbone interact. energy: -0.818 local terms energy: -233.671286 where: bonds (distance) C4'-P energy: -44.070 bonds (distance) P-C4' energy: -49.558 flat angles C4'-P-C4' energy: -52.380 flat angles P-C4'-P energy: -35.759 tors. eta vs tors. theta energy: -51.904 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -856.727968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.727968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.927968 (E_RNA) where: Base-Base interactions energy: -485.166 where: short stacking energy: -220.154 Base-Backbone interact. energy: -1.300 local terms energy: -233.461944 where: bonds (distance) C4'-P energy: -42.742 bonds (distance) P-C4' energy: -49.707 flat angles C4'-P-C4' energy: -48.659 flat angles P-C4'-P energy: -28.774 tors. eta vs tors. theta energy: -63.580 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -841.959702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.959702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.759702 (E_RNA) where: Base-Base interactions energy: -488.078 where: short stacking energy: -200.653 Base-Backbone interact. energy: 0.734 local terms energy: -221.415457 where: bonds (distance) C4'-P energy: -37.921 bonds (distance) P-C4' energy: -41.768 flat angles C4'-P-C4' energy: -50.061 flat angles P-C4'-P energy: -36.228 tors. eta vs tors. theta energy: -55.438 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -781.419886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.419886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.419886 (E_RNA) where: Base-Base interactions energy: -425.143 where: short stacking energy: -187.116 Base-Backbone interact. energy: -0.871 local terms energy: -220.406105 where: bonds (distance) C4'-P energy: -38.417 bonds (distance) P-C4' energy: -50.243 flat angles C4'-P-C4' energy: -45.543 flat angles P-C4'-P energy: -33.735 tors. eta vs tors. theta energy: -52.469 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -1071.611805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.611805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.411805 (E_RNA) where: Base-Base interactions energy: -654.349 where: short stacking energy: -276.088 Base-Backbone interact. energy: -0.084 local terms energy: -283.978771 where: bonds (distance) C4'-P energy: -56.948 bonds (distance) P-C4' energy: -49.749 flat angles C4'-P-C4' energy: -55.883 flat angles P-C4'-P energy: -38.695 tors. eta vs tors. theta energy: -82.702 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -1060.185849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.185849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.985849 (E_RNA) where: Base-Base interactions energy: -652.916 where: short stacking energy: -267.845 Base-Backbone interact. energy: 3.219 local terms energy: -277.288196 where: bonds (distance) C4'-P energy: -49.408 bonds (distance) P-C4' energy: -57.038 flat angles C4'-P-C4' energy: -58.394 flat angles P-C4'-P energy: -38.028 tors. eta vs tors. theta energy: -74.421 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -1061.646877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.646877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.846877 (E_RNA) where: Base-Base interactions energy: -643.834 where: short stacking energy: -275.392 Base-Backbone interact. energy: -0.171 local terms energy: -280.841397 where: bonds (distance) C4'-P energy: -53.764 bonds (distance) P-C4' energy: -47.677 flat angles C4'-P-C4' energy: -57.127 flat angles P-C4'-P energy: -42.691 tors. eta vs tors. theta energy: -79.583 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -1041.979864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.979864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.179864 (E_RNA) where: Base-Base interactions energy: -627.850 where: short stacking energy: -279.490 Base-Backbone interact. energy: -0.210 local terms energy: -277.119254 where: bonds (distance) C4'-P energy: -48.746 bonds (distance) P-C4' energy: -52.586 flat angles C4'-P-C4' energy: -58.997 flat angles P-C4'-P energy: -41.583 tors. eta vs tors. theta energy: -75.208 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -961.820676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.820676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.620676 (E_RNA) where: Base-Base interactions energy: -576.548 where: short stacking energy: -239.225 Base-Backbone interact. energy: 0.100 local terms energy: -252.172794 where: bonds (distance) C4'-P energy: -45.879 bonds (distance) P-C4' energy: -45.897 flat angles C4'-P-C4' energy: -53.841 flat angles P-C4'-P energy: -38.392 tors. eta vs tors. theta energy: -68.164 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -921.771011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.771011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.171011 (E_RNA) where: Base-Base interactions energy: -537.096 where: short stacking energy: -245.467 Base-Backbone interact. energy: -0.932 local terms energy: -254.143851 where: bonds (distance) C4'-P energy: -52.933 bonds (distance) P-C4' energy: -44.654 flat angles C4'-P-C4' energy: -52.691 flat angles P-C4'-P energy: -30.811 tors. eta vs tors. theta energy: -73.054 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -937.431518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.431518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.631518 (E_RNA) where: Base-Base interactions energy: -572.940 where: short stacking energy: -238.850 Base-Backbone interact. energy: -0.742 local terms energy: -226.950417 where: bonds (distance) C4'-P energy: -51.592 bonds (distance) P-C4' energy: -38.437 flat angles C4'-P-C4' energy: -51.559 flat angles P-C4'-P energy: -23.015 tors. eta vs tors. theta energy: -62.347 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -851.446686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.446686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.846686 (E_RNA) where: Base-Base interactions energy: -497.876 where: short stacking energy: -207.913 Base-Backbone interact. energy: -0.513 local terms energy: -223.457437 where: bonds (distance) C4'-P energy: -45.351 bonds (distance) P-C4' energy: -51.632 flat angles C4'-P-C4' energy: -48.378 flat angles P-C4'-P energy: -26.953 tors. eta vs tors. theta energy: -51.144 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -859.304962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.304962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.304962 (E_RNA) where: Base-Base interactions energy: -503.629 where: short stacking energy: -210.108 Base-Backbone interact. energy: -0.697 local terms energy: -219.979038 where: bonds (distance) C4'-P energy: -41.070 bonds (distance) P-C4' energy: -44.864 flat angles C4'-P-C4' energy: -49.809 flat angles P-C4'-P energy: -30.480 tors. eta vs tors. theta energy: -53.756 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -767.838773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.838773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.838773 (E_RNA) where: Base-Base interactions energy: -416.069 where: short stacking energy: -172.132 Base-Backbone interact. energy: 0.520 local terms energy: -217.290218 where: bonds (distance) C4'-P energy: -52.279 bonds (distance) P-C4' energy: -37.830 flat angles C4'-P-C4' energy: -53.075 flat angles P-C4'-P energy: -33.830 tors. eta vs tors. theta energy: -40.276 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -1092.208603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.208603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.208603 (E_RNA) where: Base-Base interactions energy: -658.700 where: short stacking energy: -278.481 Base-Backbone interact. energy: -1.073 local terms energy: -297.435793 where: bonds (distance) C4'-P energy: -50.914 bonds (distance) P-C4' energy: -56.935 flat angles C4'-P-C4' energy: -60.410 flat angles P-C4'-P energy: -42.418 tors. eta vs tors. theta energy: -86.759 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -1077.450442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.450442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.450442 (E_RNA) where: Base-Base interactions energy: -661.155 where: short stacking energy: -278.316 Base-Backbone interact. energy: -0.401 local terms energy: -280.894335 where: bonds (distance) C4'-P energy: -51.400 bonds (distance) P-C4' energy: -50.797 flat angles C4'-P-C4' energy: -56.289 flat angles P-C4'-P energy: -40.293 tors. eta vs tors. theta energy: -82.115 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -1033.634719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.634719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.634719 (E_RNA) where: Base-Base interactions energy: -644.442 where: short stacking energy: -268.795 Base-Backbone interact. energy: -0.547 local terms energy: -253.646302 where: bonds (distance) C4'-P energy: -38.235 bonds (distance) P-C4' energy: -48.096 flat angles C4'-P-C4' energy: -56.164 flat angles P-C4'-P energy: -34.381 tors. eta vs tors. theta energy: -76.771 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -1039.210190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.210190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.210190 (E_RNA) where: Base-Base interactions energy: -631.970 where: short stacking energy: -270.509 Base-Backbone interact. energy: -0.262 local terms energy: -271.978294 where: bonds (distance) C4'-P energy: -48.110 bonds (distance) P-C4' energy: -49.291 flat angles C4'-P-C4' energy: -48.730 flat angles P-C4'-P energy: -41.060 tors. eta vs tors. theta energy: -84.787 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -948.742045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.742045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.942045 (E_RNA) where: Base-Base interactions energy: -577.388 where: short stacking energy: -241.034 Base-Backbone interact. energy: -0.246 local terms energy: -234.307274 where: bonds (distance) C4'-P energy: -37.410 bonds (distance) P-C4' energy: -46.940 flat angles C4'-P-C4' energy: -46.512 flat angles P-C4'-P energy: -34.197 tors. eta vs tors. theta energy: -69.248 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -965.220158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.220158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.620158 (E_RNA) where: Base-Base interactions energy: -576.743 where: short stacking energy: -245.592 Base-Backbone interact. energy: -0.795 local terms energy: -258.082356 where: bonds (distance) C4'-P energy: -41.815 bonds (distance) P-C4' energy: -49.725 flat angles C4'-P-C4' energy: -59.515 flat angles P-C4'-P energy: -37.883 tors. eta vs tors. theta energy: -69.144 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -874.069436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.069436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.069436 (E_RNA) where: Base-Base interactions energy: -501.059 where: short stacking energy: -212.165 Base-Backbone interact. energy: -1.622 local terms energy: -236.388541 where: bonds (distance) C4'-P energy: -44.844 bonds (distance) P-C4' energy: -49.604 flat angles C4'-P-C4' energy: -55.126 flat angles P-C4'-P energy: -27.748 tors. eta vs tors. theta energy: -59.068 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -859.702970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.702970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.502970 (E_RNA) where: Base-Base interactions energy: -493.501 where: short stacking energy: -225.934 Base-Backbone interact. energy: -1.755 local terms energy: -231.246813 where: bonds (distance) C4'-P energy: -49.322 bonds (distance) P-C4' energy: -44.567 flat angles C4'-P-C4' energy: -46.270 flat angles P-C4'-P energy: -32.462 tors. eta vs tors. theta energy: -58.626 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -847.282162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.282162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.282162 (E_RNA) where: Base-Base interactions energy: -483.333 where: short stacking energy: -228.342 Base-Backbone interact. energy: -0.441 local terms energy: -228.508269 where: bonds (distance) C4'-P energy: -39.816 bonds (distance) P-C4' energy: -46.336 flat angles C4'-P-C4' energy: -61.330 flat angles P-C4'-P energy: -19.841 tors. eta vs tors. theta energy: -61.186 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -780.475395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.475395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.475395 (E_RNA) where: Base-Base interactions energy: -437.298 where: short stacking energy: -182.454 Base-Backbone interact. energy: -0.360 local terms energy: -207.817653 where: bonds (distance) C4'-P energy: -49.605 bonds (distance) P-C4' energy: -32.149 flat angles C4'-P-C4' energy: -44.195 flat angles P-C4'-P energy: -36.205 tors. eta vs tors. theta energy: -45.664 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -1090.475613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.475613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.675613 (E_RNA) where: Base-Base interactions energy: -652.760 where: short stacking energy: -267.553 Base-Backbone interact. energy: -0.894 local terms energy: -300.021899 where: bonds (distance) C4'-P energy: -55.766 bonds (distance) P-C4' energy: -60.464 flat angles C4'-P-C4' energy: -54.952 flat angles P-C4'-P energy: -46.737 tors. eta vs tors. theta energy: -82.102 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -1092.250653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.250653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.250653 (E_RNA) where: Base-Base interactions energy: -654.922 where: short stacking energy: -289.780 Base-Backbone interact. energy: -0.525 local terms energy: -301.803475 where: bonds (distance) C4'-P energy: -54.567 bonds (distance) P-C4' energy: -55.171 flat angles C4'-P-C4' energy: -61.368 flat angles P-C4'-P energy: -47.339 tors. eta vs tors. theta energy: -83.359 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -1051.843152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.843152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.043152 (E_RNA) where: Base-Base interactions energy: -639.226 where: short stacking energy: -269.269 Base-Backbone interact. energy: -0.534 local terms energy: -275.283110 where: bonds (distance) C4'-P energy: -47.475 bonds (distance) P-C4' energy: -53.621 flat angles C4'-P-C4' energy: -53.782 flat angles P-C4'-P energy: -43.269 tors. eta vs tors. theta energy: -77.137 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -1030.554421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.554421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.754421 (E_RNA) where: Base-Base interactions energy: -618.635 where: short stacking energy: -244.566 Base-Backbone interact. energy: -1.175 local terms energy: -273.944807 where: bonds (distance) C4'-P energy: -46.314 bonds (distance) P-C4' energy: -54.418 flat angles C4'-P-C4' energy: -62.554 flat angles P-C4'-P energy: -36.542 tors. eta vs tors. theta energy: -74.116 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -986.813147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.813147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.413147 (E_RNA) where: Base-Base interactions energy: -603.815 where: short stacking energy: -250.566 Base-Backbone interact. energy: -1.007 local terms energy: -250.590695 where: bonds (distance) C4'-P energy: -47.153 bonds (distance) P-C4' energy: -46.248 flat angles C4'-P-C4' energy: -54.958 flat angles P-C4'-P energy: -34.264 tors. eta vs tors. theta energy: -67.968 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -944.044366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.044366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.244366 (E_RNA) where: Base-Base interactions energy: -561.319 where: short stacking energy: -226.433 Base-Backbone interact. energy: -0.791 local terms energy: -245.135009 where: bonds (distance) C4'-P energy: -38.968 bonds (distance) P-C4' energy: -47.778 flat angles C4'-P-C4' energy: -53.918 flat angles P-C4'-P energy: -37.028 tors. eta vs tors. theta energy: -67.442 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -851.983824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.983824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.183824 (E_RNA) where: Base-Base interactions energy: -495.680 where: short stacking energy: -212.249 Base-Backbone interact. energy: -0.724 local terms energy: -218.779822 where: bonds (distance) C4'-P energy: -40.558 bonds (distance) P-C4' energy: -43.031 flat angles C4'-P-C4' energy: -49.187 flat angles P-C4'-P energy: -28.955 tors. eta vs tors. theta energy: -57.049 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -873.402281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.402281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.402281 (E_RNA) where: Base-Base interactions energy: -518.156 where: short stacking energy: -219.442 Base-Backbone interact. energy: -0.356 local terms energy: -219.890012 where: bonds (distance) C4'-P energy: -42.856 bonds (distance) P-C4' energy: -40.015 flat angles C4'-P-C4' energy: -46.193 flat angles P-C4'-P energy: -33.522 tors. eta vs tors. theta energy: -57.305 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -838.599196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.599196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.199196 (E_RNA) where: Base-Base interactions energy: -489.823 where: short stacking energy: -198.408 Base-Backbone interact. energy: -1.026 local terms energy: -216.350552 where: bonds (distance) C4'-P energy: -41.196 bonds (distance) P-C4' energy: -46.357 flat angles C4'-P-C4' energy: -49.278 flat angles P-C4'-P energy: -28.609 tors. eta vs tors. theta energy: -50.910 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -755.153625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.153625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.553625 (E_RNA) where: Base-Base interactions energy: -438.533 where: short stacking energy: -171.582 Base-Backbone interact. energy: -0.141 local terms energy: -186.880007 where: bonds (distance) C4'-P energy: -37.466 bonds (distance) P-C4' energy: -33.936 flat angles C4'-P-C4' energy: -47.853 flat angles P-C4'-P energy: -32.622 tors. eta vs tors. theta energy: -35.002 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -1101.736275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.736275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.736275 (E_RNA) where: Base-Base interactions energy: -668.592 where: short stacking energy: -281.425 Base-Backbone interact. energy: -0.443 local terms energy: -297.701164 where: bonds (distance) C4'-P energy: -60.742 bonds (distance) P-C4' energy: -56.061 flat angles C4'-P-C4' energy: -59.474 flat angles P-C4'-P energy: -36.068 tors. eta vs tors. theta energy: -85.356 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -1061.159369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.159369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.359369 (E_RNA) where: Base-Base interactions energy: -637.600 where: short stacking energy: -288.638 Base-Backbone interact. energy: -0.599 local terms energy: -286.160965 where: bonds (distance) C4'-P energy: -48.450 bonds (distance) P-C4' energy: -53.537 flat angles C4'-P-C4' energy: -60.210 flat angles P-C4'-P energy: -39.965 tors. eta vs tors. theta energy: -83.999 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -1061.972939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.972939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.972939 (E_RNA) where: Base-Base interactions energy: -644.308 where: short stacking energy: -282.842 Base-Backbone interact. energy: -0.102 local terms energy: -282.563866 where: bonds (distance) C4'-P energy: -56.281 bonds (distance) P-C4' energy: -49.472 flat angles C4'-P-C4' energy: -56.940 flat angles P-C4'-P energy: -41.019 tors. eta vs tors. theta energy: -78.852 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -999.957089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.957089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.357089 (E_RNA) where: Base-Base interactions energy: -605.648 where: short stacking energy: -252.444 Base-Backbone interact. energy: 0.417 local terms energy: -265.125942 where: bonds (distance) C4'-P energy: -52.037 bonds (distance) P-C4' energy: -36.855 flat angles C4'-P-C4' energy: -56.263 flat angles P-C4'-P energy: -43.371 tors. eta vs tors. theta energy: -76.599 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -987.453289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.453289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.453289 (E_RNA) where: Base-Base interactions energy: -602.239 where: short stacking energy: -253.726 Base-Backbone interact. energy: 0.550 local terms energy: -250.764604 where: bonds (distance) C4'-P energy: -46.701 bonds (distance) P-C4' energy: -42.760 flat angles C4'-P-C4' energy: -54.128 flat angles P-C4'-P energy: -35.638 tors. eta vs tors. theta energy: -71.537 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -906.141532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.141532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.341532 (E_RNA) where: Base-Base interactions energy: -545.012 where: short stacking energy: -226.261 Base-Backbone interact. energy: -0.284 local terms energy: -224.045423 where: bonds (distance) C4'-P energy: -45.274 bonds (distance) P-C4' energy: -44.676 flat angles C4'-P-C4' energy: -48.137 flat angles P-C4'-P energy: -30.024 tors. eta vs tors. theta energy: -55.934 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -855.060148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.060148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.860148 (E_RNA) where: Base-Base interactions energy: -480.906 where: short stacking energy: -213.553 Base-Backbone interact. energy: -0.166 local terms energy: -240.788942 where: bonds (distance) C4'-P energy: -45.477 bonds (distance) P-C4' energy: -46.664 flat angles C4'-P-C4' energy: -51.890 flat angles P-C4'-P energy: -39.450 tors. eta vs tors. theta energy: -57.309 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -840.317690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.317690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.117690 (E_RNA) where: Base-Base interactions energy: -484.584 where: short stacking energy: -200.908 Base-Backbone interact. energy: -0.560 local terms energy: -221.973641 where: bonds (distance) C4'-P energy: -40.649 bonds (distance) P-C4' energy: -45.339 flat angles C4'-P-C4' energy: -46.697 flat angles P-C4'-P energy: -34.544 tors. eta vs tors. theta energy: -54.745 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -865.437783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.437783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.637783 (E_RNA) where: Base-Base interactions energy: -520.788 where: short stacking energy: -219.603 Base-Backbone interact. energy: -0.742 local terms energy: -216.107774 where: bonds (distance) C4'-P energy: -44.313 bonds (distance) P-C4' energy: -40.863 flat angles C4'-P-C4' energy: -41.817 flat angles P-C4'-P energy: -32.260 tors. eta vs tors. theta energy: -56.854 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -757.967221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.967221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.367221 (E_RNA) where: Base-Base interactions energy: -431.911 where: short stacking energy: -178.259 Base-Backbone interact. energy: 0.931 local terms energy: -197.386370 where: bonds (distance) C4'-P energy: -34.899 bonds (distance) P-C4' energy: -40.768 flat angles C4'-P-C4' energy: -45.391 flat angles P-C4'-P energy: -33.009 tors. eta vs tors. theta energy: -43.319 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -1087.349697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.349697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.549697 (E_RNA) where: Base-Base interactions energy: -659.986 where: short stacking energy: -285.154 Base-Backbone interact. energy: 0.162 local terms energy: -290.726253 where: bonds (distance) C4'-P energy: -46.522 bonds (distance) P-C4' energy: -57.832 flat angles C4'-P-C4' energy: -56.478 flat angles P-C4'-P energy: -46.292 tors. eta vs tors. theta energy: -83.602 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -1070.353860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.353860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.553860 (E_RNA) where: Base-Base interactions energy: -640.224 where: short stacking energy: -276.135 Base-Backbone interact. energy: -0.310 local terms energy: -293.019531 where: bonds (distance) C4'-P energy: -55.113 bonds (distance) P-C4' energy: -51.922 flat angles C4'-P-C4' energy: -62.484 flat angles P-C4'-P energy: -40.985 tors. eta vs tors. theta energy: -82.517 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -1078.033066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.033066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.033066 (E_RNA) where: Base-Base interactions energy: -656.504 where: short stacking energy: -292.685 Base-Backbone interact. energy: 0.793 local terms energy: -287.322009 where: bonds (distance) C4'-P energy: -50.346 bonds (distance) P-C4' energy: -53.809 flat angles C4'-P-C4' energy: -56.660 flat angles P-C4'-P energy: -43.580 tors. eta vs tors. theta energy: -82.926 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -995.041623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.041623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.041623 (E_RNA) where: Base-Base interactions energy: -582.527 where: short stacking energy: -249.190 Base-Backbone interact. energy: -0.480 local terms energy: -277.034402 where: bonds (distance) C4'-P energy: -52.415 bonds (distance) P-C4' energy: -50.802 flat angles C4'-P-C4' energy: -58.240 flat angles P-C4'-P energy: -38.296 tors. eta vs tors. theta energy: -77.281 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -1026.285862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.285862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.885862 (E_RNA) where: Base-Base interactions energy: -617.806 where: short stacking energy: -277.601 Base-Backbone interact. energy: 1.684 local terms energy: -278.763745 where: bonds (distance) C4'-P energy: -50.456 bonds (distance) P-C4' energy: -49.162 flat angles C4'-P-C4' energy: -52.247 flat angles P-C4'-P energy: -42.136 tors. eta vs tors. theta energy: -84.762 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -904.200411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.200411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.000411 (E_RNA) where: Base-Base interactions energy: -541.678 where: short stacking energy: -226.144 Base-Backbone interact. energy: -1.367 local terms energy: -227.955502 where: bonds (distance) C4'-P energy: -48.447 bonds (distance) P-C4' energy: -47.174 flat angles C4'-P-C4' energy: -47.159 flat angles P-C4'-P energy: -31.090 tors. eta vs tors. theta energy: -54.086 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -840.050601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.050601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.250601 (E_RNA) where: Base-Base interactions energy: -478.341 where: short stacking energy: -206.571 Base-Backbone interact. energy: -0.494 local terms energy: -224.414879 where: bonds (distance) C4'-P energy: -46.929 bonds (distance) P-C4' energy: -46.785 flat angles C4'-P-C4' energy: -49.318 flat angles P-C4'-P energy: -32.443 tors. eta vs tors. theta energy: -48.939 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -859.205341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.205341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.205341 (E_RNA) where: Base-Base interactions energy: -503.513 where: short stacking energy: -221.001 Base-Backbone interact. energy: -0.075 local terms energy: -220.617784 where: bonds (distance) C4'-P energy: -36.706 bonds (distance) P-C4' energy: -41.737 flat angles C4'-P-C4' energy: -47.095 flat angles P-C4'-P energy: -30.504 tors. eta vs tors. theta energy: -64.576 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -838.859858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.859858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.859858 (E_RNA) where: Base-Base interactions energy: -467.955 where: short stacking energy: -202.738 Base-Backbone interact. energy: 0.331 local terms energy: -236.236387 where: bonds (distance) C4'-P energy: -43.765 bonds (distance) P-C4' energy: -51.014 flat angles C4'-P-C4' energy: -46.801 flat angles P-C4'-P energy: -32.542 tors. eta vs tors. theta energy: -62.114 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -770.494965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.494965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.494965 (E_RNA) where: Base-Base interactions energy: -415.684 where: short stacking energy: -171.558 Base-Backbone interact. energy: -1.699 local terms energy: -218.111894 where: bonds (distance) C4'-P energy: -47.753 bonds (distance) P-C4' energy: -40.995 flat angles C4'-P-C4' energy: -51.029 flat angles P-C4'-P energy: -37.140 tors. eta vs tors. theta energy: -41.195 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -1093.039086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.039086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.239086 (E_RNA) where: Base-Base interactions energy: -678.535 where: short stacking energy: -293.264 Base-Backbone interact. energy: -0.764 local terms energy: -276.939957 where: bonds (distance) C4'-P energy: -48.369 bonds (distance) P-C4' energy: -52.190 flat angles C4'-P-C4' energy: -50.828 flat angles P-C4'-P energy: -44.888 tors. eta vs tors. theta energy: -80.664 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -1060.346799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.346799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.546799 (E_RNA) where: Base-Base interactions energy: -641.541 where: short stacking energy: -275.468 Base-Backbone interact. energy: -0.085 local terms energy: -281.921322 where: bonds (distance) C4'-P energy: -50.985 bonds (distance) P-C4' energy: -56.378 flat angles C4'-P-C4' energy: -53.584 flat angles P-C4'-P energy: -38.784 tors. eta vs tors. theta energy: -82.189 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -1053.278193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.278193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.278193 (E_RNA) where: Base-Base interactions energy: -639.223 where: short stacking energy: -272.818 Base-Backbone interact. energy: -0.646 local terms energy: -278.409655 where: bonds (distance) C4'-P energy: -42.964 bonds (distance) P-C4' energy: -57.522 flat angles C4'-P-C4' energy: -57.621 flat angles P-C4'-P energy: -34.095 tors. eta vs tors. theta energy: -86.207 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -1033.395707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.395707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.995707 (E_RNA) where: Base-Base interactions energy: -622.178 where: short stacking energy: -257.413 Base-Backbone interact. energy: -1.225 local terms energy: -278.592209 where: bonds (distance) C4'-P energy: -50.693 bonds (distance) P-C4' energy: -47.344 flat angles C4'-P-C4' energy: -60.328 flat angles P-C4'-P energy: -39.660 tors. eta vs tors. theta energy: -80.567 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -1009.134949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.134949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.134949 (E_RNA) where: Base-Base interactions energy: -621.543 where: short stacking energy: -261.777 Base-Backbone interact. energy: -0.787 local terms energy: -251.804503 where: bonds (distance) C4'-P energy: -35.054 bonds (distance) P-C4' energy: -46.797 flat angles C4'-P-C4' energy: -51.532 flat angles P-C4'-P energy: -43.758 tors. eta vs tors. theta energy: -74.664 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -918.394314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.394314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.994314 (E_RNA) where: Base-Base interactions energy: -557.445 where: short stacking energy: -239.140 Base-Backbone interact. energy: -1.570 local terms energy: -227.979213 where: bonds (distance) C4'-P energy: -38.753 bonds (distance) P-C4' energy: -48.051 flat angles C4'-P-C4' energy: -52.904 flat angles P-C4'-P energy: -23.618 tors. eta vs tors. theta energy: -64.653 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -855.728182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.728182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.728182 (E_RNA) where: Base-Base interactions energy: -498.873 where: short stacking energy: -216.577 Base-Backbone interact. energy: -0.631 local terms energy: -221.224214 where: bonds (distance) C4'-P energy: -33.567 bonds (distance) P-C4' energy: -43.235 flat angles C4'-P-C4' energy: -54.054 flat angles P-C4'-P energy: -36.364 tors. eta vs tors. theta energy: -54.004 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -881.150162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.150162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.350162 (E_RNA) where: Base-Base interactions energy: -507.990 where: short stacking energy: -197.200 Base-Backbone interact. energy: -0.700 local terms energy: -235.660315 where: bonds (distance) C4'-P energy: -44.600 bonds (distance) P-C4' energy: -50.890 flat angles C4'-P-C4' energy: -47.217 flat angles P-C4'-P energy: -36.472 tors. eta vs tors. theta energy: -56.481 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -811.975634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.975634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.775634 (E_RNA) where: Base-Base interactions energy: -445.609 where: short stacking energy: -185.452 Base-Backbone interact. energy: -1.353 local terms energy: -231.813892 where: bonds (distance) C4'-P energy: -44.564 bonds (distance) P-C4' energy: -49.044 flat angles C4'-P-C4' energy: -48.263 flat angles P-C4'-P energy: -37.997 tors. eta vs tors. theta energy: -51.946 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -759.315147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.315147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.315147 (E_RNA) where: Base-Base interactions energy: -422.227 where: short stacking energy: -168.343 Base-Backbone interact. energy: -0.807 local terms energy: -201.281337 where: bonds (distance) C4'-P energy: -39.068 bonds (distance) P-C4' energy: -43.857 flat angles C4'-P-C4' energy: -51.322 flat angles P-C4'-P energy: -26.328 tors. eta vs tors. theta energy: -40.706 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -1094.732595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.732595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.732595 (E_RNA) where: Base-Base interactions energy: -674.228 where: short stacking energy: -289.268 Base-Backbone interact. energy: -0.742 local terms energy: -284.761969 where: bonds (distance) C4'-P energy: -53.152 bonds (distance) P-C4' energy: -49.816 flat angles C4'-P-C4' energy: -58.053 flat angles P-C4'-P energy: -41.710 tors. eta vs tors. theta energy: -82.030 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -1092.065402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.065402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.265402 (E_RNA) where: Base-Base interactions energy: -658.131 where: short stacking energy: -292.109 Base-Backbone interact. energy: 0.141 local terms energy: -297.276260 where: bonds (distance) C4'-P energy: -49.585 bonds (distance) P-C4' energy: -56.952 flat angles C4'-P-C4' energy: -58.556 flat angles P-C4'-P energy: -47.940 tors. eta vs tors. theta energy: -84.243 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -1052.903986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.903986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.903986 (E_RNA) where: Base-Base interactions energy: -645.840 where: short stacking energy: -268.993 Base-Backbone interact. energy: -0.159 local terms energy: -271.905067 where: bonds (distance) C4'-P energy: -43.054 bonds (distance) P-C4' energy: -51.382 flat angles C4'-P-C4' energy: -59.595 flat angles P-C4'-P energy: -36.414 tors. eta vs tors. theta energy: -81.460 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -1030.464998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.464998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.664998 (E_RNA) where: Base-Base interactions energy: -624.387 where: short stacking energy: -273.005 Base-Backbone interact. energy: 0.027 local terms energy: -269.305670 where: bonds (distance) C4'-P energy: -45.953 bonds (distance) P-C4' energy: -55.338 flat angles C4'-P-C4' energy: -51.819 flat angles P-C4'-P energy: -33.218 tors. eta vs tors. theta energy: -82.978 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -1005.927300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.927300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.927300 (E_RNA) where: Base-Base interactions energy: -615.479 where: short stacking energy: -269.767 Base-Backbone interact. energy: -0.337 local terms energy: -255.111383 where: bonds (distance) C4'-P energy: -50.626 bonds (distance) P-C4' energy: -50.594 flat angles C4'-P-C4' energy: -52.995 flat angles P-C4'-P energy: -25.571 tors. eta vs tors. theta energy: -75.325 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -916.716436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.716436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.516436 (E_RNA) where: Base-Base interactions energy: -527.756 where: short stacking energy: -223.263 Base-Backbone interact. energy: -0.529 local terms energy: -255.230955 where: bonds (distance) C4'-P energy: -53.158 bonds (distance) P-C4' energy: -51.615 flat angles C4'-P-C4' energy: -49.218 flat angles P-C4'-P energy: -35.958 tors. eta vs tors. theta energy: -65.283 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -869.644677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.644677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.644677 (E_RNA) where: Base-Base interactions energy: -500.854 where: short stacking energy: -211.606 Base-Backbone interact. energy: -0.541 local terms energy: -233.250364 where: bonds (distance) C4'-P energy: -44.321 bonds (distance) P-C4' energy: -44.196 flat angles C4'-P-C4' energy: -48.744 flat angles P-C4'-P energy: -32.681 tors. eta vs tors. theta energy: -63.309 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -842.614278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.614278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.414278 (E_RNA) where: Base-Base interactions energy: -484.337 where: short stacking energy: -208.434 Base-Backbone interact. energy: -0.250 local terms energy: -224.826972 where: bonds (distance) C4'-P energy: -46.569 bonds (distance) P-C4' energy: -44.339 flat angles C4'-P-C4' energy: -43.525 flat angles P-C4'-P energy: -30.704 tors. eta vs tors. theta energy: -59.690 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -808.681558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.681558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.681558 (E_RNA) where: Base-Base interactions energy: -451.896 where: short stacking energy: -185.541 Base-Backbone interact. energy: -0.684 local terms energy: -221.101070 where: bonds (distance) C4'-P energy: -45.229 bonds (distance) P-C4' energy: -50.297 flat angles C4'-P-C4' energy: -48.422 flat angles P-C4'-P energy: -30.350 tors. eta vs tors. theta energy: -46.803 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -808.916290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.916290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.716290 (E_RNA) where: Base-Base interactions energy: -467.385 where: short stacking energy: -202.026 Base-Backbone interact. energy: -1.189 local terms energy: -207.142017 where: bonds (distance) C4'-P energy: -41.226 bonds (distance) P-C4' energy: -37.049 flat angles C4'-P-C4' energy: -45.008 flat angles P-C4'-P energy: -32.200 tors. eta vs tors. theta energy: -51.659 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -1083.955123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.955123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.755123 (E_RNA) where: Base-Base interactions energy: -657.662 where: short stacking energy: -288.546 Base-Backbone interact. energy: -0.768 local terms energy: -292.324413 where: bonds (distance) C4'-P energy: -59.589 bonds (distance) P-C4' energy: -51.081 flat angles C4'-P-C4' energy: -60.428 flat angles P-C4'-P energy: -34.142 tors. eta vs tors. theta energy: -87.084 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -1074.441705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.441705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.241705 (E_RNA) where: Base-Base interactions energy: -652.554 where: short stacking energy: -279.399 Base-Backbone interact. energy: -0.097 local terms energy: -288.589738 where: bonds (distance) C4'-P energy: -50.175 bonds (distance) P-C4' energy: -57.190 flat angles C4'-P-C4' energy: -55.658 flat angles P-C4'-P energy: -42.747 tors. eta vs tors. theta energy: -82.820 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -1066.991005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.991005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.191005 (E_RNA) where: Base-Base interactions energy: -649.530 where: short stacking energy: -281.899 Base-Backbone interact. energy: -0.079 local terms energy: -280.581502 where: bonds (distance) C4'-P energy: -46.740 bonds (distance) P-C4' energy: -54.246 flat angles C4'-P-C4' energy: -54.422 flat angles P-C4'-P energy: -38.380 tors. eta vs tors. theta energy: -86.794 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -1031.591914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.591914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.791914 (E_RNA) where: Base-Base interactions energy: -625.057 where: short stacking energy: -271.758 Base-Backbone interact. energy: 1.350 local terms energy: -271.085065 where: bonds (distance) C4'-P energy: -52.342 bonds (distance) P-C4' energy: -55.104 flat angles C4'-P-C4' energy: -54.288 flat angles P-C4'-P energy: -36.841 tors. eta vs tors. theta energy: -72.511 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -1005.737801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.737801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.537801 (E_RNA) where: Base-Base interactions energy: -607.440 where: short stacking energy: -260.521 Base-Backbone interact. energy: -0.285 local terms energy: -264.813208 where: bonds (distance) C4'-P energy: -43.118 bonds (distance) P-C4' energy: -47.607 flat angles C4'-P-C4' energy: -55.840 flat angles P-C4'-P energy: -40.248 tors. eta vs tors. theta energy: -78.000 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -896.232696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.232696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.832696 (E_RNA) where: Base-Base interactions energy: -523.302 where: short stacking energy: -226.559 Base-Backbone interact. energy: -0.701 local terms energy: -240.829633 where: bonds (distance) C4'-P energy: -49.493 bonds (distance) P-C4' energy: -49.383 flat angles C4'-P-C4' energy: -47.352 flat angles P-C4'-P energy: -28.644 tors. eta vs tors. theta energy: -65.957 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -862.029170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.029170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.229170 (E_RNA) where: Base-Base interactions energy: -495.933 where: short stacking energy: -184.980 Base-Backbone interact. energy: 2.866 local terms energy: -232.162674 where: bonds (distance) C4'-P energy: -42.476 bonds (distance) P-C4' energy: -51.370 flat angles C4'-P-C4' energy: -47.740 flat angles P-C4'-P energy: -31.724 tors. eta vs tors. theta energy: -58.852 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -847.278681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.278681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.278681 (E_RNA) where: Base-Base interactions energy: -488.359 where: short stacking energy: -210.646 Base-Backbone interact. energy: -0.596 local terms energy: -223.323764 where: bonds (distance) C4'-P energy: -41.017 bonds (distance) P-C4' energy: -54.150 flat angles C4'-P-C4' energy: -42.704 flat angles P-C4'-P energy: -28.954 tors. eta vs tors. theta energy: -56.498 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -787.298993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.298993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.298993 (E_RNA) where: Base-Base interactions energy: -447.056 where: short stacking energy: -186.865 Base-Backbone interact. energy: 0.505 local terms energy: -205.748164 where: bonds (distance) C4'-P energy: -43.016 bonds (distance) P-C4' energy: -41.822 flat angles C4'-P-C4' energy: -46.514 flat angles P-C4'-P energy: -31.798 tors. eta vs tors. theta energy: -42.598 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -773.138141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.138141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.138141 (E_RNA) where: Base-Base interactions energy: -428.580 where: short stacking energy: -152.579 Base-Backbone interact. energy: -0.381 local terms energy: -209.178084 where: bonds (distance) C4'-P energy: -35.675 bonds (distance) P-C4' energy: -46.364 flat angles C4'-P-C4' energy: -57.682 flat angles P-C4'-P energy: -30.476 tors. eta vs tors. theta energy: -38.981 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -1099.626404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.626404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.626404 (E_RNA) where: Base-Base interactions energy: -661.328 where: short stacking energy: -289.369 Base-Backbone interact. energy: -0.306 local terms energy: -302.992619 where: bonds (distance) C4'-P energy: -51.152 bonds (distance) P-C4' energy: -53.845 flat angles C4'-P-C4' energy: -63.951 flat angles P-C4'-P energy: -48.586 tors. eta vs tors. theta energy: -85.458 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -1082.699451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.699451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.499451 (E_RNA) where: Base-Base interactions energy: -650.911 where: short stacking energy: -278.968 Base-Backbone interact. energy: -0.665 local terms energy: -297.923403 where: bonds (distance) C4'-P energy: -51.827 bonds (distance) P-C4' energy: -55.115 flat angles C4'-P-C4' energy: -67.070 flat angles P-C4'-P energy: -35.699 tors. eta vs tors. theta energy: -88.212 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -1051.449927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.449927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.649927 (E_RNA) where: Base-Base interactions energy: -634.681 where: short stacking energy: -277.164 Base-Backbone interact. energy: -0.203 local terms energy: -279.766058 where: bonds (distance) C4'-P energy: -50.761 bonds (distance) P-C4' energy: -50.397 flat angles C4'-P-C4' energy: -56.375 flat angles P-C4'-P energy: -36.533 tors. eta vs tors. theta energy: -85.700 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -1005.979654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.979654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.179654 (E_RNA) where: Base-Base interactions energy: -612.755 where: short stacking energy: -258.513 Base-Backbone interact. energy: 0.032 local terms energy: -256.456304 where: bonds (distance) C4'-P energy: -44.858 bonds (distance) P-C4' energy: -57.889 flat angles C4'-P-C4' energy: -43.374 flat angles P-C4'-P energy: -42.808 tors. eta vs tors. theta energy: -67.528 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -993.769251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.769251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.569251 (E_RNA) where: Base-Base interactions energy: -591.725 where: short stacking energy: -253.251 Base-Backbone interact. energy: 0.252 local terms energy: -269.096514 where: bonds (distance) C4'-P energy: -51.703 bonds (distance) P-C4' energy: -56.195 flat angles C4'-P-C4' energy: -56.645 flat angles P-C4'-P energy: -29.716 tors. eta vs tors. theta energy: -74.837 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -939.361286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.361286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.561286 (E_RNA) where: Base-Base interactions energy: -554.255 where: short stacking energy: -225.419 Base-Backbone interact. energy: -0.663 local terms energy: -247.643294 where: bonds (distance) C4'-P energy: -48.414 bonds (distance) P-C4' energy: -42.360 flat angles C4'-P-C4' energy: -53.097 flat angles P-C4'-P energy: -37.322 tors. eta vs tors. theta energy: -66.451 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -873.728561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.728561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.328561 (E_RNA) where: Base-Base interactions energy: -501.148 where: short stacking energy: -208.998 Base-Backbone interact. energy: -0.648 local terms energy: -240.532397 where: bonds (distance) C4'-P energy: -42.425 bonds (distance) P-C4' energy: -58.486 flat angles C4'-P-C4' energy: -44.298 flat angles P-C4'-P energy: -38.945 tors. eta vs tors. theta energy: -56.377 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -854.821392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.821392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.821392 (E_RNA) where: Base-Base interactions energy: -515.936 where: short stacking energy: -206.494 Base-Backbone interact. energy: -1.105 local terms energy: -202.780431 where: bonds (distance) C4'-P energy: -49.120 bonds (distance) P-C4' energy: -37.761 flat angles C4'-P-C4' energy: -40.707 flat angles P-C4'-P energy: -29.205 tors. eta vs tors. theta energy: -45.987 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -791.709405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.709405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.509405 (E_RNA) where: Base-Base interactions energy: -455.692 where: short stacking energy: -198.330 Base-Backbone interact. energy: -0.474 local terms energy: -202.342993 where: bonds (distance) C4'-P energy: -42.259 bonds (distance) P-C4' energy: -41.024 flat angles C4'-P-C4' energy: -47.166 flat angles P-C4'-P energy: -25.423 tors. eta vs tors. theta energy: -46.472 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -774.773615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.773615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.973615 (E_RNA) where: Base-Base interactions energy: -426.256 where: short stacking energy: -168.528 Base-Backbone interact. energy: 0.419 local terms energy: -212.136339 where: bonds (distance) C4'-P energy: -41.734 bonds (distance) P-C4' energy: -42.674 flat angles C4'-P-C4' energy: -51.975 flat angles P-C4'-P energy: -33.282 tors. eta vs tors. theta energy: -42.472 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -1098.513516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.513516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.713516 (E_RNA) where: Base-Base interactions energy: -657.472 where: short stacking energy: -282.124 Base-Backbone interact. energy: -0.198 local terms energy: -304.043445 where: bonds (distance) C4'-P energy: -59.849 bonds (distance) P-C4' energy: -53.518 flat angles C4'-P-C4' energy: -63.283 flat angles P-C4'-P energy: -43.553 tors. eta vs tors. theta energy: -83.840 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -1068.043496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.043496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.243496 (E_RNA) where: Base-Base interactions energy: -653.864 where: short stacking energy: -282.551 Base-Backbone interact. energy: -0.051 local terms energy: -277.328139 where: bonds (distance) C4'-P energy: -43.781 bonds (distance) P-C4' energy: -44.944 flat angles C4'-P-C4' energy: -59.343 flat angles P-C4'-P energy: -41.136 tors. eta vs tors. theta energy: -88.125 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -1063.681660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.681660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.481660 (E_RNA) where: Base-Base interactions energy: -635.842 where: short stacking energy: -273.936 Base-Backbone interact. energy: -0.122 local terms energy: -294.517274 where: bonds (distance) C4'-P energy: -55.667 bonds (distance) P-C4' energy: -49.456 flat angles C4'-P-C4' energy: -60.055 flat angles P-C4'-P energy: -44.302 tors. eta vs tors. theta energy: -85.037 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -1013.175393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.175393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.375393 (E_RNA) where: Base-Base interactions energy: -610.704 where: short stacking energy: -256.747 Base-Backbone interact. energy: -1.001 local terms energy: -264.670868 where: bonds (distance) C4'-P energy: -47.527 bonds (distance) P-C4' energy: -51.264 flat angles C4'-P-C4' energy: -47.701 flat angles P-C4'-P energy: -47.384 tors. eta vs tors. theta energy: -70.795 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -988.195945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.195945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.195945 (E_RNA) where: Base-Base interactions energy: -598.922 where: short stacking energy: -256.490 Base-Backbone interact. energy: -0.741 local terms energy: -253.532486 where: bonds (distance) C4'-P energy: -41.861 bonds (distance) P-C4' energy: -48.829 flat angles C4'-P-C4' energy: -53.570 flat angles P-C4'-P energy: -37.499 tors. eta vs tors. theta energy: -71.773 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -910.689503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.689503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.889503 (E_RNA) where: Base-Base interactions energy: -537.957 where: short stacking energy: -230.477 Base-Backbone interact. energy: 0.481 local terms energy: -236.414252 where: bonds (distance) C4'-P energy: -42.886 bonds (distance) P-C4' energy: -48.366 flat angles C4'-P-C4' energy: -48.578 flat angles P-C4'-P energy: -31.651 tors. eta vs tors. theta energy: -64.935 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -890.260432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.260432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.460432 (E_RNA) where: Base-Base interactions energy: -515.121 where: short stacking energy: -218.506 Base-Backbone interact. energy: -0.561 local terms energy: -237.778169 where: bonds (distance) C4'-P energy: -37.814 bonds (distance) P-C4' energy: -48.439 flat angles C4'-P-C4' energy: -53.935 flat angles P-C4'-P energy: -34.559 tors. eta vs tors. theta energy: -63.030 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -869.987267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.987267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.587267 (E_RNA) where: Base-Base interactions energy: -511.959 where: short stacking energy: -203.347 Base-Backbone interact. energy: 0.774 local terms energy: -227.402053 where: bonds (distance) C4'-P energy: -48.909 bonds (distance) P-C4' energy: -50.122 flat angles C4'-P-C4' energy: -43.554 flat angles P-C4'-P energy: -30.785 tors. eta vs tors. theta energy: -54.033 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -776.377983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.377983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.777983 (E_RNA) where: Base-Base interactions energy: -432.902 where: short stacking energy: -177.914 Base-Backbone interact. energy: 0.244 local terms energy: -223.120694 where: bonds (distance) C4'-P energy: -46.310 bonds (distance) P-C4' energy: -53.989 flat angles C4'-P-C4' energy: -46.258 flat angles P-C4'-P energy: -36.546 tors. eta vs tors. theta energy: -40.018 Dist. restrs. and SS energy: -120.600 (S_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: 303 Temperature: 1.350000 Total energy: -796.026835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.026835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.026835 (E_RNA) where: Base-Base interactions energy: -457.615 where: short stacking energy: -194.613 Base-Backbone interact. energy: -0.414 local terms energy: -202.997190 where: bonds (distance) C4'-P energy: -40.027 bonds (distance) P-C4' energy: -30.857 flat angles C4'-P-C4' energy: -53.490 flat angles P-C4'-P energy: -27.915 tors. eta vs tors. theta energy: -50.709 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -1070.464093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.464093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.464093 (E_RNA) where: Base-Base interactions energy: -649.289 where: short stacking energy: -282.029 Base-Backbone interact. energy: -0.589 local terms energy: -285.586649 where: bonds (distance) C4'-P energy: -48.178 bonds (distance) P-C4' energy: -50.814 flat angles C4'-P-C4' energy: -60.952 flat angles P-C4'-P energy: -36.581 tors. eta vs tors. theta energy: -89.061 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -1092.088294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.088294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.088294 (E_RNA) where: Base-Base interactions energy: -664.310 where: short stacking energy: -284.365 Base-Backbone interact. energy: -0.471 local terms energy: -292.307137 where: bonds (distance) C4'-P energy: -50.324 bonds (distance) P-C4' energy: -50.720 flat angles C4'-P-C4' energy: -62.275 flat angles P-C4'-P energy: -50.161 tors. eta vs tors. theta energy: -78.827 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -1055.574977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.574977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.774977 (E_RNA) where: Base-Base interactions energy: -640.342 where: short stacking energy: -264.303 Base-Backbone interact. energy: -0.615 local terms energy: -277.818102 where: bonds (distance) C4'-P energy: -49.122 bonds (distance) P-C4' energy: -42.976 flat angles C4'-P-C4' energy: -59.685 flat angles P-C4'-P energy: -43.140 tors. eta vs tors. theta energy: -82.896 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -1006.895136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.895136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.895136 (E_RNA) where: Base-Base interactions energy: -614.001 where: short stacking energy: -256.345 Base-Backbone interact. energy: -0.498 local terms energy: -257.396843 where: bonds (distance) C4'-P energy: -49.732 bonds (distance) P-C4' energy: -44.551 flat angles C4'-P-C4' energy: -52.313 flat angles P-C4'-P energy: -37.646 tors. eta vs tors. theta energy: -73.154 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -942.133333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.133333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.333333 (E_RNA) where: Base-Base interactions energy: -571.518 where: short stacking energy: -235.365 Base-Backbone interact. energy: -0.961 local terms energy: -232.854326 where: bonds (distance) C4'-P energy: -39.689 bonds (distance) P-C4' energy: -47.546 flat angles C4'-P-C4' energy: -57.089 flat angles P-C4'-P energy: -30.385 tors. eta vs tors. theta energy: -58.145 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -962.598586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.598586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.798586 (E_RNA) where: Base-Base interactions energy: -575.731 where: short stacking energy: -236.775 Base-Backbone interact. energy: -1.435 local terms energy: -248.632283 where: bonds (distance) C4'-P energy: -50.266 bonds (distance) P-C4' energy: -49.452 flat angles C4'-P-C4' energy: -48.540 flat angles P-C4'-P energy: -37.440 tors. eta vs tors. theta energy: -62.935 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -917.066112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.066112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.866112 (E_RNA) where: Base-Base interactions energy: -528.414 where: short stacking energy: -237.370 Base-Backbone interact. energy: 0.294 local terms energy: -255.745840 where: bonds (distance) C4'-P energy: -49.143 bonds (distance) P-C4' energy: -47.159 flat angles C4'-P-C4' energy: -57.465 flat angles P-C4'-P energy: -27.440 tors. eta vs tors. theta energy: -74.540 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -881.081344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.081344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.881344 (E_RNA) where: Base-Base interactions energy: -522.193 where: short stacking energy: -208.339 Base-Backbone interact. energy: 0.678 local terms energy: -226.365990 where: bonds (distance) C4'-P energy: -34.501 bonds (distance) P-C4' energy: -49.187 flat angles C4'-P-C4' energy: -56.934 flat angles P-C4'-P energy: -25.176 tors. eta vs tors. theta energy: -60.567 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -780.457005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.457005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.257005 (E_RNA) where: Base-Base interactions energy: -437.621 where: short stacking energy: -177.482 Base-Backbone interact. energy: -0.404 local terms energy: -209.231580 where: bonds (distance) C4'-P energy: -45.830 bonds (distance) P-C4' energy: -43.765 flat angles C4'-P-C4' energy: -49.506 flat angles P-C4'-P energy: -25.478 tors. eta vs tors. theta energy: -44.653 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -748.916128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.916128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.916128 (E_RNA) where: Base-Base interactions energy: -410.639 where: short stacking energy: -170.772 Base-Backbone interact. energy: -0.894 local terms energy: -211.383105 where: bonds (distance) C4'-P energy: -51.649 bonds (distance) P-C4' energy: -51.756 flat angles C4'-P-C4' energy: -36.869 flat angles P-C4'-P energy: -18.049 tors. eta vs tors. theta energy: -53.060 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -1092.804943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.804943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.404943 (E_RNA) where: Base-Base interactions energy: -663.756 where: short stacking energy: -298.118 Base-Backbone interact. energy: -0.139 local terms energy: -297.510405 where: bonds (distance) C4'-P energy: -52.893 bonds (distance) P-C4' energy: -51.634 flat angles C4'-P-C4' energy: -58.035 flat angles P-C4'-P energy: -46.741 tors. eta vs tors. theta energy: -88.208 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -1092.289686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.289686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.289686 (E_RNA) where: Base-Base interactions energy: -659.856 where: short stacking energy: -284.726 Base-Backbone interact. energy: 0.046 local terms energy: -297.479625 where: bonds (distance) C4'-P energy: -50.519 bonds (distance) P-C4' energy: -57.526 flat angles C4'-P-C4' energy: -57.771 flat angles P-C4'-P energy: -45.533 tors. eta vs tors. theta energy: -86.131 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -1064.905348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.905348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.905348 (E_RNA) where: Base-Base interactions energy: -638.648 where: short stacking energy: -281.954 Base-Backbone interact. energy: -1.211 local terms energy: -290.046596 where: bonds (distance) C4'-P energy: -46.018 bonds (distance) P-C4' energy: -59.268 flat angles C4'-P-C4' energy: -59.990 flat angles P-C4'-P energy: -41.982 tors. eta vs tors. theta energy: -82.789 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -963.487243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.487243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.287243 (E_RNA) where: Base-Base interactions energy: -574.127 where: short stacking energy: -249.802 Base-Backbone interact. energy: -0.252 local terms energy: -255.908613 where: bonds (distance) C4'-P energy: -50.445 bonds (distance) P-C4' energy: -51.437 flat angles C4'-P-C4' energy: -48.693 flat angles P-C4'-P energy: -37.052 tors. eta vs tors. theta energy: -68.282 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -1015.137868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.137868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.337868 (E_RNA) where: Base-Base interactions energy: -616.490 where: short stacking energy: -257.361 Base-Backbone interact. energy: 0.273 local terms energy: -262.121480 where: bonds (distance) C4'-P energy: -48.929 bonds (distance) P-C4' energy: -44.335 flat angles C4'-P-C4' energy: -54.491 flat angles P-C4'-P energy: -40.039 tors. eta vs tors. theta energy: -74.327 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -955.331378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.331378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.531378 (E_RNA) where: Base-Base interactions energy: -567.584 where: short stacking energy: -241.100 Base-Backbone interact. energy: -1.184 local terms energy: -249.762819 where: bonds (distance) C4'-P energy: -43.307 bonds (distance) P-C4' energy: -48.216 flat angles C4'-P-C4' energy: -47.021 flat angles P-C4'-P energy: -39.606 tors. eta vs tors. theta energy: -71.613 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -936.137204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.137204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.937205 (E_RNA) where: Base-Base interactions energy: -574.622 where: short stacking energy: -241.217 Base-Backbone interact. energy: -0.363 local terms energy: -227.952667 where: bonds (distance) C4'-P energy: -25.864 bonds (distance) P-C4' energy: -36.140 flat angles C4'-P-C4' energy: -61.742 flat angles P-C4'-P energy: -37.382 tors. eta vs tors. theta energy: -66.825 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -875.072093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.072093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.272093 (E_RNA) where: Base-Base interactions energy: -502.765 where: short stacking energy: -213.090 Base-Backbone interact. energy: -0.231 local terms energy: -235.276237 where: bonds (distance) C4'-P energy: -46.863 bonds (distance) P-C4' energy: -44.874 flat angles C4'-P-C4' energy: -48.605 flat angles P-C4'-P energy: -33.935 tors. eta vs tors. theta energy: -61.000 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -768.641993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.641993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.641993 (E_RNA) where: Base-Base interactions energy: -432.121 where: short stacking energy: -183.999 Base-Backbone interact. energy: -0.343 local terms energy: -201.177870 where: bonds (distance) C4'-P energy: -28.188 bonds (distance) P-C4' energy: -40.919 flat angles C4'-P-C4' energy: -48.350 flat angles P-C4'-P energy: -35.044 tors. eta vs tors. theta energy: -48.677 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -769.724512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.724512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.924512 (E_RNA) where: Base-Base interactions energy: -431.801 where: short stacking energy: -180.166 Base-Backbone interact. energy: -0.027 local terms energy: -201.096265 where: bonds (distance) C4'-P energy: -41.968 bonds (distance) P-C4' energy: -39.297 flat angles C4'-P-C4' energy: -41.065 flat angles P-C4'-P energy: -29.131 tors. eta vs tors. theta energy: -49.635 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -1096.190933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.190933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.390933 (E_RNA) where: Base-Base interactions energy: -652.092 where: short stacking energy: -288.027 Base-Backbone interact. energy: -0.306 local terms energy: -306.992774 where: bonds (distance) C4'-P energy: -56.460 bonds (distance) P-C4' energy: -52.247 flat angles C4'-P-C4' energy: -59.595 flat angles P-C4'-P energy: -48.526 tors. eta vs tors. theta energy: -90.165 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -1079.298415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.298415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.898415 (E_RNA) where: Base-Base interactions energy: -657.735 where: short stacking energy: -276.999 Base-Backbone interact. energy: -0.868 local terms energy: -289.295885 where: bonds (distance) C4'-P energy: -54.401 bonds (distance) P-C4' energy: -53.516 flat angles C4'-P-C4' energy: -53.170 flat angles P-C4'-P energy: -48.147 tors. eta vs tors. theta energy: -80.061 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -1048.623695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.623695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.623695 (E_RNA) where: Base-Base interactions energy: -642.737 where: short stacking energy: -273.249 Base-Backbone interact. energy: 0.108 local terms energy: -270.993935 where: bonds (distance) C4'-P energy: -43.834 bonds (distance) P-C4' energy: -47.156 flat angles C4'-P-C4' energy: -63.016 flat angles P-C4'-P energy: -39.163 tors. eta vs tors. theta energy: -77.825 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -957.815476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.815476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.815476 (E_RNA) where: Base-Base interactions energy: -577.024 where: short stacking energy: -234.011 Base-Backbone interact. energy: -1.346 local terms energy: -244.445193 where: bonds (distance) C4'-P energy: -47.898 bonds (distance) P-C4' energy: -47.693 flat angles C4'-P-C4' energy: -53.392 flat angles P-C4'-P energy: -33.675 tors. eta vs tors. theta energy: -61.787 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -1003.084847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.084847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.884847 (E_RNA) where: Base-Base interactions energy: -609.134 where: short stacking energy: -270.818 Base-Backbone interact. energy: -0.649 local terms energy: -260.101332 where: bonds (distance) C4'-P energy: -44.667 bonds (distance) P-C4' energy: -47.902 flat angles C4'-P-C4' energy: -49.382 flat angles P-C4'-P energy: -40.519 tors. eta vs tors. theta energy: -77.631 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -959.464278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.464278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.664278 (E_RNA) where: Base-Base interactions energy: -580.712 where: short stacking energy: -244.832 Base-Backbone interact. energy: -0.363 local terms energy: -241.589251 where: bonds (distance) C4'-P energy: -38.452 bonds (distance) P-C4' energy: -46.937 flat angles C4'-P-C4' energy: -46.244 flat angles P-C4'-P energy: -31.882 tors. eta vs tors. theta energy: -78.075 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -912.854620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.854620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.654620 (E_RNA) where: Base-Base interactions energy: -549.154 where: short stacking energy: -249.523 Base-Backbone interact. energy: -1.709 local terms energy: -228.791142 where: bonds (distance) C4'-P energy: -42.639 bonds (distance) P-C4' energy: -31.254 flat angles C4'-P-C4' energy: -50.520 flat angles P-C4'-P energy: -33.623 tors. eta vs tors. theta energy: -70.756 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -861.449368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.449368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.649368 (E_RNA) where: Base-Base interactions energy: -494.370 where: short stacking energy: -204.659 Base-Backbone interact. energy: 0.652 local terms energy: -230.930927 where: bonds (distance) C4'-P energy: -45.347 bonds (distance) P-C4' energy: -52.888 flat angles C4'-P-C4' energy: -43.160 flat angles P-C4'-P energy: -32.712 tors. eta vs tors. theta energy: -56.825 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -781.738310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.738310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.938310 (E_RNA) where: Base-Base interactions energy: -463.807 where: short stacking energy: -186.988 Base-Backbone interact. energy: -0.734 local terms energy: -189.397328 where: bonds (distance) C4'-P energy: -27.115 bonds (distance) P-C4' energy: -38.436 flat angles C4'-P-C4' energy: -50.645 flat angles P-C4'-P energy: -28.253 tors. eta vs tors. theta energy: -44.947 Dist. restrs. and SS energy: -127.800 (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: 306 Temperature: 1.350000 Total energy: -793.042955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.042955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.242955 (E_RNA) where: Base-Base interactions energy: -455.556 where: short stacking energy: -189.758 Base-Backbone interact. energy: -0.724 local terms energy: -199.963321 where: bonds (distance) C4'-P energy: -40.123 bonds (distance) P-C4' energy: -40.795 flat angles C4'-P-C4' energy: -52.665 flat angles P-C4'-P energy: -23.786 tors. eta vs tors. theta energy: -42.594 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -1088.736343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.736343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.936343 (E_RNA) where: Base-Base interactions energy: -656.688 where: short stacking energy: -279.786 Base-Backbone interact. energy: -0.076 local terms energy: -295.173218 where: bonds (distance) C4'-P energy: -62.751 bonds (distance) P-C4' energy: -46.278 flat angles C4'-P-C4' energy: -59.041 flat angles P-C4'-P energy: -37.881 tors. eta vs tors. theta energy: -89.221 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -1072.676958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.676958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.876958 (E_RNA) where: Base-Base interactions energy: -653.479 where: short stacking energy: -289.436 Base-Backbone interact. energy: -1.096 local terms energy: -281.301787 where: bonds (distance) C4'-P energy: -48.193 bonds (distance) P-C4' energy: -51.432 flat angles C4'-P-C4' energy: -49.119 flat angles P-C4'-P energy: -45.211 tors. eta vs tors. theta energy: -87.347 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -1060.013861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.013861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.013861 (E_RNA) where: Base-Base interactions energy: -638.014 where: short stacking energy: -272.447 Base-Backbone interact. energy: -0.303 local terms energy: -286.696374 where: bonds (distance) C4'-P energy: -45.198 bonds (distance) P-C4' energy: -53.856 flat angles C4'-P-C4' energy: -64.628 flat angles P-C4'-P energy: -39.479 tors. eta vs tors. theta energy: -83.535 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -1029.053101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.053101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.853101 (E_RNA) where: Base-Base interactions energy: -609.959 where: short stacking energy: -265.774 Base-Backbone interact. energy: -0.979 local terms energy: -284.915041 where: bonds (distance) C4'-P energy: -49.518 bonds (distance) P-C4' energy: -47.456 flat angles C4'-P-C4' energy: -62.172 flat angles P-C4'-P energy: -47.898 tors. eta vs tors. theta energy: -77.871 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -969.100809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.100809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.100809 (E_RNA) where: Base-Base interactions energy: -582.932 where: short stacking energy: -244.163 Base-Backbone interact. energy: -0.420 local terms energy: -250.749058 where: bonds (distance) C4'-P energy: -50.596 bonds (distance) P-C4' energy: -46.826 flat angles C4'-P-C4' energy: -49.943 flat angles P-C4'-P energy: -33.412 tors. eta vs tors. theta energy: -69.973 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -987.644008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.644008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.844008 (E_RNA) where: Base-Base interactions energy: -581.766 where: short stacking energy: -240.307 Base-Backbone interact. energy: -0.680 local terms energy: -268.398618 where: bonds (distance) C4'-P energy: -44.302 bonds (distance) P-C4' energy: -53.625 flat angles C4'-P-C4' energy: -49.223 flat angles P-C4'-P energy: -45.525 tors. eta vs tors. theta energy: -75.723 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -916.146399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.146399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.346399 (E_RNA) where: Base-Base interactions energy: -546.672 where: short stacking energy: -230.434 Base-Backbone interact. energy: -0.900 local terms energy: -231.773982 where: bonds (distance) C4'-P energy: -38.423 bonds (distance) P-C4' energy: -52.949 flat angles C4'-P-C4' energy: -49.171 flat angles P-C4'-P energy: -24.385 tors. eta vs tors. theta energy: -66.846 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -816.174591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.174591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.174591 (E_RNA) where: Base-Base interactions energy: -478.636 where: short stacking energy: -200.582 Base-Backbone interact. energy: -0.529 local terms energy: -202.009423 where: bonds (distance) C4'-P energy: -45.658 bonds (distance) P-C4' energy: -40.075 flat angles C4'-P-C4' energy: -37.741 flat angles P-C4'-P energy: -31.333 tors. eta vs tors. theta energy: -47.203 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -821.722692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.722692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.522692 (E_RNA) where: Base-Base interactions energy: -469.361 where: short stacking energy: -199.640 Base-Backbone interact. energy: -0.892 local terms energy: -218.269648 where: bonds (distance) C4'-P energy: -46.663 bonds (distance) P-C4' energy: -35.320 flat angles C4'-P-C4' energy: -49.954 flat angles P-C4'-P energy: -31.058 tors. eta vs tors. theta energy: -55.274 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -775.469620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.469620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.469620 (E_RNA) where: Base-Base interactions energy: -426.249 where: short stacking energy: -186.797 Base-Backbone interact. energy: -0.649 local terms energy: -213.570686 where: bonds (distance) C4'-P energy: -40.644 bonds (distance) P-C4' energy: -51.319 flat angles C4'-P-C4' energy: -38.030 flat angles P-C4'-P energy: -36.238 tors. eta vs tors. theta energy: -47.340 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -1074.798393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.798393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.998393 (E_RNA) where: Base-Base interactions energy: -648.493 where: short stacking energy: -290.157 Base-Backbone interact. energy: -0.904 local terms energy: -288.601915 where: bonds (distance) C4'-P energy: -59.990 bonds (distance) P-C4' energy: -52.523 flat angles C4'-P-C4' energy: -55.817 flat angles P-C4'-P energy: -34.126 tors. eta vs tors. theta energy: -86.145 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -1089.249641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.249641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.449641 (E_RNA) where: Base-Base interactions energy: -666.193 where: short stacking energy: -290.045 Base-Backbone interact. energy: 0.395 local terms energy: -286.651463 where: bonds (distance) C4'-P energy: -52.817 bonds (distance) P-C4' energy: -48.632 flat angles C4'-P-C4' energy: -60.442 flat angles P-C4'-P energy: -43.374 tors. eta vs tors. theta energy: -81.387 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -1061.686402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.686402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.486402 (E_RNA) where: Base-Base interactions energy: -650.516 where: short stacking energy: -269.461 Base-Backbone interact. energy: -0.323 local terms energy: -277.646942 where: bonds (distance) C4'-P energy: -56.164 bonds (distance) P-C4' energy: -49.373 flat angles C4'-P-C4' energy: -57.271 flat angles P-C4'-P energy: -41.914 tors. eta vs tors. theta energy: -72.924 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -1018.414920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.414920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.614920 (E_RNA) where: Base-Base interactions energy: -623.114 where: short stacking energy: -263.444 Base-Backbone interact. energy: -1.087 local terms energy: -257.414644 where: bonds (distance) C4'-P energy: -45.420 bonds (distance) P-C4' energy: -48.341 flat angles C4'-P-C4' energy: -51.776 flat angles P-C4'-P energy: -37.661 tors. eta vs tors. theta energy: -74.216 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -984.707077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.707077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.707077 (E_RNA) where: Base-Base interactions energy: -594.477 where: short stacking energy: -251.929 Base-Backbone interact. energy: -0.252 local terms energy: -254.978652 where: bonds (distance) C4'-P energy: -43.163 bonds (distance) P-C4' energy: -46.768 flat angles C4'-P-C4' energy: -55.922 flat angles P-C4'-P energy: -38.741 tors. eta vs tors. theta energy: -70.385 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -931.396989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.396989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.596989 (E_RNA) where: Base-Base interactions energy: -538.455 where: short stacking energy: -214.075 Base-Backbone interact. energy: -0.255 local terms energy: -255.887406 where: bonds (distance) C4'-P energy: -56.197 bonds (distance) P-C4' energy: -52.380 flat angles C4'-P-C4' energy: -52.128 flat angles P-C4'-P energy: -35.279 tors. eta vs tors. theta energy: -59.902 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -903.398842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.398842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.198842 (E_RNA) where: Base-Base interactions energy: -535.476 where: short stacking energy: -215.731 Base-Backbone interact. energy: -1.505 local terms energy: -233.217511 where: bonds (distance) C4'-P energy: -53.075 bonds (distance) P-C4' energy: -49.737 flat angles C4'-P-C4' energy: -40.650 flat angles P-C4'-P energy: -31.791 tors. eta vs tors. theta energy: -57.963 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -778.848372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.848372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.248372 (E_RNA) where: Base-Base interactions energy: -432.092 where: short stacking energy: -164.842 Base-Backbone interact. energy: -0.038 local terms energy: -217.118564 where: bonds (distance) C4'-P energy: -46.415 bonds (distance) P-C4' energy: -43.032 flat angles C4'-P-C4' energy: -46.756 flat angles P-C4'-P energy: -36.229 tors. eta vs tors. theta energy: -44.686 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -817.726663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.726663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.726663 (E_RNA) where: Base-Base interactions energy: -487.088 where: short stacking energy: -209.195 Base-Backbone interact. energy: -0.005 local terms energy: -204.633500 where: bonds (distance) C4'-P energy: -43.892 bonds (distance) P-C4' energy: -33.970 flat angles C4'-P-C4' energy: -43.604 flat angles P-C4'-P energy: -30.760 tors. eta vs tors. theta energy: -52.407 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -790.932293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.932293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.132293 (E_RNA) where: Base-Base interactions energy: -448.719 where: short stacking energy: -175.954 Base-Backbone interact. energy: 0.544 local terms energy: -205.956995 where: bonds (distance) C4'-P energy: -38.352 bonds (distance) P-C4' energy: -45.638 flat angles C4'-P-C4' energy: -44.569 flat angles P-C4'-P energy: -30.883 tors. eta vs tors. theta energy: -46.514 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -1081.221737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.221737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.221737 (E_RNA) where: Base-Base interactions energy: -651.644 where: short stacking energy: -288.805 Base-Backbone interact. energy: -0.071 local terms energy: -294.505970 where: bonds (distance) C4'-P energy: -39.256 bonds (distance) P-C4' energy: -59.948 flat angles C4'-P-C4' energy: -63.271 flat angles P-C4'-P energy: -41.733 tors. eta vs tors. theta energy: -90.299 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -1077.121813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.121813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.321813 (E_RNA) where: Base-Base interactions energy: -650.068 where: short stacking energy: -292.529 Base-Backbone interact. energy: -0.571 local terms energy: -289.682185 where: bonds (distance) C4'-P energy: -49.452 bonds (distance) P-C4' energy: -56.199 flat angles C4'-P-C4' energy: -55.746 flat angles P-C4'-P energy: -42.775 tors. eta vs tors. theta energy: -85.510 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -1052.838860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.838860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.638860 (E_RNA) where: Base-Base interactions energy: -646.824 where: short stacking energy: -265.162 Base-Backbone interact. energy: -0.215 local terms energy: -272.600028 where: bonds (distance) C4'-P energy: -43.403 bonds (distance) P-C4' energy: -48.092 flat angles C4'-P-C4' energy: -57.753 flat angles P-C4'-P energy: -45.105 tors. eta vs tors. theta energy: -78.248 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -998.457556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.457556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.657556 (E_RNA) where: Base-Base interactions energy: -612.872 where: short stacking energy: -266.338 Base-Backbone interact. energy: -0.019 local terms energy: -248.767021 where: bonds (distance) C4'-P energy: -44.881 bonds (distance) P-C4' energy: -46.549 flat angles C4'-P-C4' energy: -55.214 flat angles P-C4'-P energy: -27.724 tors. eta vs tors. theta energy: -74.399 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -1020.633839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.633839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.633839 (E_RNA) where: Base-Base interactions energy: -626.854 where: short stacking energy: -269.439 Base-Backbone interact. energy: -0.536 local terms energy: -258.243466 where: bonds (distance) C4'-P energy: -44.034 bonds (distance) P-C4' energy: -42.915 flat angles C4'-P-C4' energy: -55.210 flat angles P-C4'-P energy: -39.440 tors. eta vs tors. theta energy: -76.645 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -921.245606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.245606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.045606 (E_RNA) where: Base-Base interactions energy: -551.536 where: short stacking energy: -228.419 Base-Backbone interact. energy: -0.162 local terms energy: -236.347720 where: bonds (distance) C4'-P energy: -47.097 bonds (distance) P-C4' energy: -47.265 flat angles C4'-P-C4' energy: -57.449 flat angles P-C4'-P energy: -23.756 tors. eta vs tors. theta energy: -60.781 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -952.064839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.064839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.664839 (E_RNA) where: Base-Base interactions energy: -577.669 where: short stacking energy: -241.656 Base-Backbone interact. energy: -0.427 local terms energy: -242.568713 where: bonds (distance) C4'-P energy: -43.322 bonds (distance) P-C4' energy: -47.837 flat angles C4'-P-C4' energy: -50.152 flat angles P-C4'-P energy: -30.023 tors. eta vs tors. theta energy: -71.235 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -845.203448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.203448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.003448 (E_RNA) where: Base-Base interactions energy: -475.326 where: short stacking energy: -212.787 Base-Backbone interact. energy: -0.112 local terms energy: -236.565868 where: bonds (distance) C4'-P energy: -45.877 bonds (distance) P-C4' energy: -46.635 flat angles C4'-P-C4' energy: -46.907 flat angles P-C4'-P energy: -38.534 tors. eta vs tors. theta energy: -58.613 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -789.023020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.023020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.023020 (E_RNA) where: Base-Base interactions energy: -427.140 where: short stacking energy: -182.690 Base-Backbone interact. energy: -0.012 local terms energy: -226.870629 where: bonds (distance) C4'-P energy: -42.538 bonds (distance) P-C4' energy: -50.017 flat angles C4'-P-C4' energy: -54.573 flat angles P-C4'-P energy: -30.764 tors. eta vs tors. theta energy: -48.979 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -766.785710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.785710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.385710 (E_RNA) where: Base-Base interactions energy: -427.700 where: short stacking energy: -177.550 Base-Backbone interact. energy: -0.820 local terms energy: -206.865817 where: bonds (distance) C4'-P energy: -39.909 bonds (distance) P-C4' energy: -52.626 flat angles C4'-P-C4' energy: -48.389 flat angles P-C4'-P energy: -27.453 tors. eta vs tors. theta energy: -38.489 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -1083.931344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.931344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.931344 (E_RNA) where: Base-Base interactions energy: -657.627 where: short stacking energy: -289.846 Base-Backbone interact. energy: -1.439 local terms energy: -289.866319 where: bonds (distance) C4'-P energy: -52.120 bonds (distance) P-C4' energy: -51.584 flat angles C4'-P-C4' energy: -50.989 flat angles P-C4'-P energy: -46.328 tors. eta vs tors. theta energy: -88.846 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -1061.207954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.207954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.207954 (E_RNA) where: Base-Base interactions energy: -638.364 where: short stacking energy: -281.477 Base-Backbone interact. energy: -2.124 local terms energy: -285.720064 where: bonds (distance) C4'-P energy: -46.824 bonds (distance) P-C4' energy: -57.594 flat angles C4'-P-C4' energy: -56.037 flat angles P-C4'-P energy: -44.403 tors. eta vs tors. theta energy: -80.862 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -1072.633765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.633765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.633765 (E_RNA) where: Base-Base interactions energy: -657.426 where: short stacking energy: -275.162 Base-Backbone interact. energy: -0.860 local terms energy: -279.347477 where: bonds (distance) C4'-P energy: -48.489 bonds (distance) P-C4' energy: -51.744 flat angles C4'-P-C4' energy: -48.460 flat angles P-C4'-P energy: -44.427 tors. eta vs tors. theta energy: -86.228 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -975.064948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.064948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.264948 (E_RNA) where: Base-Base interactions energy: -578.692 where: short stacking energy: -246.525 Base-Backbone interact. energy: 0.457 local terms energy: -260.030276 where: bonds (distance) C4'-P energy: -45.235 bonds (distance) P-C4' energy: -47.035 flat angles C4'-P-C4' energy: -57.873 flat angles P-C4'-P energy: -37.872 tors. eta vs tors. theta energy: -72.016 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -977.584700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.584700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.784700 (E_RNA) where: Base-Base interactions energy: -599.923 where: short stacking energy: -246.344 Base-Backbone interact. energy: 1.808 local terms energy: -242.670132 where: bonds (distance) C4'-P energy: -43.526 bonds (distance) P-C4' energy: -46.122 flat angles C4'-P-C4' energy: -52.642 flat angles P-C4'-P energy: -36.954 tors. eta vs tors. theta energy: -63.426 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -892.117939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.117939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.117939 (E_RNA) where: Base-Base interactions energy: -540.608 where: short stacking energy: -215.538 Base-Backbone interact. energy: -0.474 local terms energy: -216.036733 where: bonds (distance) C4'-P energy: -42.310 bonds (distance) P-C4' energy: -45.601 flat angles C4'-P-C4' energy: -45.686 flat angles P-C4'-P energy: -27.105 tors. eta vs tors. theta energy: -55.335 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -962.356744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.356744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.956744 (E_RNA) where: Base-Base interactions energy: -590.976 where: short stacking energy: -240.869 Base-Backbone interact. energy: -0.597 local terms energy: -239.383511 where: bonds (distance) C4'-P energy: -44.487 bonds (distance) P-C4' energy: -42.739 flat angles C4'-P-C4' energy: -46.983 flat angles P-C4'-P energy: -34.204 tors. eta vs tors. theta energy: -70.970 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -826.056620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.056620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.056620 (E_RNA) where: Base-Base interactions energy: -470.891 where: short stacking energy: -216.350 Base-Backbone interact. energy: -0.466 local terms energy: -228.699714 where: bonds (distance) C4'-P energy: -41.252 bonds (distance) P-C4' energy: -44.382 flat angles C4'-P-C4' energy: -54.137 flat angles P-C4'-P energy: -32.359 tors. eta vs tors. theta energy: -56.569 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -796.018333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.018333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.818333 (E_RNA) where: Base-Base interactions energy: -457.726 where: short stacking energy: -188.853 Base-Backbone interact. energy: -1.576 local terms energy: -203.516017 where: bonds (distance) C4'-P energy: -39.203 bonds (distance) P-C4' energy: -41.526 flat angles C4'-P-C4' energy: -45.529 flat angles P-C4'-P energy: -26.319 tors. eta vs tors. theta energy: -50.940 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -787.520490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.520490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.720490 (E_RNA) where: Base-Base interactions energy: -451.829 where: short stacking energy: -172.755 Base-Backbone interact. energy: -1.754 local terms energy: -197.137296 where: bonds (distance) C4'-P energy: -35.413 bonds (distance) P-C4' energy: -41.563 flat angles C4'-P-C4' energy: -44.780 flat angles P-C4'-P energy: -26.521 tors. eta vs tors. theta energy: -48.860 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -1087.283457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.283457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.283457 (E_RNA) where: Base-Base interactions energy: -651.626 where: short stacking energy: -288.501 Base-Backbone interact. energy: -0.473 local terms energy: -300.184965 where: bonds (distance) C4'-P energy: -54.896 bonds (distance) P-C4' energy: -53.969 flat angles C4'-P-C4' energy: -56.916 flat angles P-C4'-P energy: -44.410 tors. eta vs tors. theta energy: -89.994 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -1086.730699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.730699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.930699 (E_RNA) where: Base-Base interactions energy: -658.602 where: short stacking energy: -278.798 Base-Backbone interact. energy: -0.427 local terms energy: -290.901512 where: bonds (distance) C4'-P energy: -50.001 bonds (distance) P-C4' energy: -48.084 flat angles C4'-P-C4' energy: -64.209 flat angles P-C4'-P energy: -41.522 tors. eta vs tors. theta energy: -87.086 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -1053.915916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.915916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.715916 (E_RNA) where: Base-Base interactions energy: -629.026 where: short stacking energy: -265.125 Base-Backbone interact. energy: -1.062 local terms energy: -290.627998 where: bonds (distance) C4'-P energy: -54.816 bonds (distance) P-C4' energy: -55.325 flat angles C4'-P-C4' energy: -52.717 flat angles P-C4'-P energy: -48.948 tors. eta vs tors. theta energy: -78.822 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -983.481490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.481490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.481490 (E_RNA) where: Base-Base interactions energy: -588.328 where: short stacking energy: -227.976 Base-Backbone interact. energy: -0.681 local terms energy: -259.472470 where: bonds (distance) C4'-P energy: -59.106 bonds (distance) P-C4' energy: -46.977 flat angles C4'-P-C4' energy: -57.038 flat angles P-C4'-P energy: -37.611 tors. eta vs tors. theta energy: -58.740 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -991.912053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.912053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.112053 (E_RNA) where: Base-Base interactions energy: -613.530 where: short stacking energy: -258.186 Base-Backbone interact. energy: -0.592 local terms energy: -240.989986 where: bonds (distance) C4'-P energy: -42.561 bonds (distance) P-C4' energy: -45.034 flat angles C4'-P-C4' energy: -53.018 flat angles P-C4'-P energy: -38.123 tors. eta vs tors. theta energy: -62.255 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -981.776633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.776633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.776633 (E_RNA) where: Base-Base interactions energy: -599.351 where: short stacking energy: -233.955 Base-Backbone interact. energy: -0.610 local terms energy: -246.815900 where: bonds (distance) C4'-P energy: -48.144 bonds (distance) P-C4' energy: -40.239 flat angles C4'-P-C4' energy: -50.478 flat angles P-C4'-P energy: -37.972 tors. eta vs tors. theta energy: -69.983 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -907.637119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.637119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.637119 (E_RNA) where: Base-Base interactions energy: -540.376 where: short stacking energy: -232.286 Base-Backbone interact. energy: -0.632 local terms energy: -231.629751 where: bonds (distance) C4'-P energy: -40.420 bonds (distance) P-C4' energy: -48.505 flat angles C4'-P-C4' energy: -46.610 flat angles P-C4'-P energy: -32.690 tors. eta vs tors. theta energy: -63.405 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -830.982081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.982081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.982081 (E_RNA) where: Base-Base interactions energy: -468.586 where: short stacking energy: -194.839 Base-Backbone interact. energy: -0.322 local terms energy: -227.074635 where: bonds (distance) C4'-P energy: -47.682 bonds (distance) P-C4' energy: -45.748 flat angles C4'-P-C4' energy: -49.779 flat angles P-C4'-P energy: -27.008 tors. eta vs tors. theta energy: -56.858 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -825.092065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.092065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.092065 (E_RNA) where: Base-Base interactions energy: -463.444 where: short stacking energy: -198.625 Base-Backbone interact. energy: 1.451 local terms energy: -228.099413 where: bonds (distance) C4'-P energy: -43.583 bonds (distance) P-C4' energy: -49.113 flat angles C4'-P-C4' energy: -51.556 flat angles P-C4'-P energy: -31.549 tors. eta vs tors. theta energy: -52.300 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -762.465494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.465494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.065494 (E_RNA) where: Base-Base interactions energy: -432.885 where: short stacking energy: -187.165 Base-Backbone interact. energy: -0.736 local terms energy: -197.444605 where: bonds (distance) C4'-P energy: -48.734 bonds (distance) P-C4' energy: -33.003 flat angles C4'-P-C4' energy: -49.797 flat angles P-C4'-P energy: -23.977 tors. eta vs tors. theta energy: -41.933 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -1093.084621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.084621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.284621 (E_RNA) where: Base-Base interactions energy: -662.843 where: short stacking energy: -281.318 Base-Backbone interact. energy: -0.509 local terms energy: -292.932958 where: bonds (distance) C4'-P energy: -52.054 bonds (distance) P-C4' energy: -59.037 flat angles C4'-P-C4' energy: -56.869 flat angles P-C4'-P energy: -44.103 tors. eta vs tors. theta energy: -80.869 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -1069.511833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.511833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.711833 (E_RNA) where: Base-Base interactions energy: -641.926 where: short stacking energy: -283.159 Base-Backbone interact. energy: -0.296 local terms energy: -290.490082 where: bonds (distance) C4'-P energy: -50.697 bonds (distance) P-C4' energy: -53.174 flat angles C4'-P-C4' energy: -56.657 flat angles P-C4'-P energy: -42.746 tors. eta vs tors. theta energy: -87.217 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -1053.411529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.411529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.611529 (E_RNA) where: Base-Base interactions energy: -622.169 where: short stacking energy: -280.486 Base-Backbone interact. energy: -0.149 local terms energy: -294.293410 where: bonds (distance) C4'-P energy: -57.361 bonds (distance) P-C4' energy: -56.648 flat angles C4'-P-C4' energy: -63.520 flat angles P-C4'-P energy: -37.290 tors. eta vs tors. theta energy: -79.474 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -996.538484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.538484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.938484 (E_RNA) where: Base-Base interactions energy: -621.784 where: short stacking energy: -251.240 Base-Backbone interact. energy: -1.183 local terms energy: -243.971857 where: bonds (distance) C4'-P energy: -50.424 bonds (distance) P-C4' energy: -45.516 flat angles C4'-P-C4' energy: -51.859 flat angles P-C4'-P energy: -27.160 tors. eta vs tors. theta energy: -69.012 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -995.174980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.174980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.974980 (E_RNA) where: Base-Base interactions energy: -598.737 where: short stacking energy: -239.903 Base-Backbone interact. energy: -0.363 local terms energy: -262.874393 where: bonds (distance) C4'-P energy: -49.474 bonds (distance) P-C4' energy: -55.721 flat angles C4'-P-C4' energy: -51.144 flat angles P-C4'-P energy: -36.329 tors. eta vs tors. theta energy: -70.205 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -991.925291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.925291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.125291 (E_RNA) where: Base-Base interactions energy: -606.089 where: short stacking energy: -249.047 Base-Backbone interact. energy: -0.747 local terms energy: -248.288876 where: bonds (distance) C4'-P energy: -53.528 bonds (distance) P-C4' energy: -49.428 flat angles C4'-P-C4' energy: -54.084 flat angles P-C4'-P energy: -27.883 tors. eta vs tors. theta energy: -63.366 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -922.846851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.846851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.846851 (E_RNA) where: Base-Base interactions energy: -552.289 where: short stacking energy: -220.691 Base-Backbone interact. energy: -0.724 local terms energy: -234.833221 where: bonds (distance) C4'-P energy: -39.236 bonds (distance) P-C4' energy: -53.573 flat angles C4'-P-C4' energy: -46.477 flat angles P-C4'-P energy: -30.248 tors. eta vs tors. theta energy: -65.299 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -793.182460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.182460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.582460 (E_RNA) where: Base-Base interactions energy: -454.556 where: short stacking energy: -178.196 Base-Backbone interact. energy: -1.094 local terms energy: -207.931842 where: bonds (distance) C4'-P energy: -35.168 bonds (distance) P-C4' energy: -49.278 flat angles C4'-P-C4' energy: -49.613 flat angles P-C4'-P energy: -29.580 tors. eta vs tors. theta energy: -44.292 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -791.796130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.796130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.796130 (E_RNA) where: Base-Base interactions energy: -443.184 where: short stacking energy: -183.678 Base-Backbone interact. energy: -0.579 local terms energy: -213.033328 where: bonds (distance) C4'-P energy: -35.635 bonds (distance) P-C4' energy: -44.945 flat angles C4'-P-C4' energy: -46.574 flat angles P-C4'-P energy: -34.749 tors. eta vs tors. theta energy: -51.131 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -747.692451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.692451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.692451 (E_RNA) where: Base-Base interactions energy: -431.763 where: short stacking energy: -168.997 Base-Backbone interact. energy: -0.505 local terms energy: -180.423686 where: bonds (distance) C4'-P energy: -43.321 bonds (distance) P-C4' energy: -42.038 flat angles C4'-P-C4' energy: -39.223 flat angles P-C4'-P energy: -15.901 tors. eta vs tors. theta energy: -39.941 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -1090.934671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.934671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.134671 (E_RNA) where: Base-Base interactions energy: -666.381 where: short stacking energy: -279.112 Base-Backbone interact. energy: -0.753 local terms energy: -287.000782 where: bonds (distance) C4'-P energy: -47.510 bonds (distance) P-C4' energy: -49.512 flat angles C4'-P-C4' energy: -64.835 flat angles P-C4'-P energy: -45.674 tors. eta vs tors. theta energy: -79.470 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -1057.356686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.356686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.156686 (E_RNA) where: Base-Base interactions energy: -645.833 where: short stacking energy: -282.071 Base-Backbone interact. energy: -0.578 local terms energy: -277.746071 where: bonds (distance) C4'-P energy: -45.991 bonds (distance) P-C4' energy: -54.117 flat angles C4'-P-C4' energy: -60.075 flat angles P-C4'-P energy: -36.234 tors. eta vs tors. theta energy: -81.328 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -1028.314781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.314781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.114781 (E_RNA) where: Base-Base interactions energy: -627.983 where: short stacking energy: -264.799 Base-Backbone interact. energy: -0.344 local terms energy: -266.788104 where: bonds (distance) C4'-P energy: -46.283 bonds (distance) P-C4' energy: -44.890 flat angles C4'-P-C4' energy: -55.799 flat angles P-C4'-P energy: -42.478 tors. eta vs tors. theta energy: -77.338 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -1002.545384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.545384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.345384 (E_RNA) where: Base-Base interactions energy: -618.492 where: short stacking energy: -253.286 Base-Backbone interact. energy: 1.082 local terms energy: -251.935012 where: bonds (distance) C4'-P energy: -43.999 bonds (distance) P-C4' energy: -42.718 flat angles C4'-P-C4' energy: -59.539 flat angles P-C4'-P energy: -32.869 tors. eta vs tors. theta energy: -72.810 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -993.631211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.631211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.631211 (E_RNA) where: Base-Base interactions energy: -596.204 where: short stacking energy: -246.374 Base-Backbone interact. energy: 0.857 local terms energy: -263.283530 where: bonds (distance) C4'-P energy: -39.459 bonds (distance) P-C4' energy: -51.840 flat angles C4'-P-C4' energy: -59.318 flat angles P-C4'-P energy: -38.828 tors. eta vs tors. theta energy: -73.839 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -934.777734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.777734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.777734 (E_RNA) where: Base-Base interactions energy: -556.773 where: short stacking energy: -222.816 Base-Backbone interact. energy: -0.655 local terms energy: -242.350647 where: bonds (distance) C4'-P energy: -47.768 bonds (distance) P-C4' energy: -53.909 flat angles C4'-P-C4' energy: -49.874 flat angles P-C4'-P energy: -26.069 tors. eta vs tors. theta energy: -64.730 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -959.238254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.238254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.238254 (E_RNA) where: Base-Base interactions energy: -583.244 where: short stacking energy: -222.936 Base-Backbone interact. energy: -2.266 local terms energy: -238.728407 where: bonds (distance) C4'-P energy: -38.430 bonds (distance) P-C4' energy: -40.018 flat angles C4'-P-C4' energy: -60.619 flat angles P-C4'-P energy: -42.934 tors. eta vs tors. theta energy: -56.728 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -806.882598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.882598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.482598 (E_RNA) where: Base-Base interactions energy: -446.698 where: short stacking energy: -180.742 Base-Backbone interact. energy: 4.639 local terms energy: -233.423445 where: bonds (distance) C4'-P energy: -46.210 bonds (distance) P-C4' energy: -54.034 flat angles C4'-P-C4' energy: -54.685 flat angles P-C4'-P energy: -30.468 tors. eta vs tors. theta energy: -48.027 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -795.079806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.079806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.279806 (E_RNA) where: Base-Base interactions energy: -442.271 where: short stacking energy: -183.613 Base-Backbone interact. energy: 1.297 local terms energy: -217.306218 where: bonds (distance) C4'-P energy: -45.207 bonds (distance) P-C4' energy: -39.963 flat angles C4'-P-C4' energy: -49.349 flat angles P-C4'-P energy: -35.935 tors. eta vs tors. theta energy: -46.852 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -768.247807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.247807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.247807 (E_RNA) where: Base-Base interactions energy: -433.340 where: short stacking energy: -173.644 Base-Backbone interact. energy: -0.463 local terms energy: -199.444548 where: bonds (distance) C4'-P energy: -40.053 bonds (distance) P-C4' energy: -50.730 flat angles C4'-P-C4' energy: -30.197 flat angles P-C4'-P energy: -37.277 tors. eta vs tors. theta energy: -41.187 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -1084.600614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.600614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.600614 (E_RNA) where: Base-Base interactions energy: -656.538 where: short stacking energy: -295.628 Base-Backbone interact. energy: -1.359 local terms energy: -291.703181 where: bonds (distance) C4'-P energy: -48.483 bonds (distance) P-C4' energy: -49.768 flat angles C4'-P-C4' energy: -60.967 flat angles P-C4'-P energy: -44.272 tors. eta vs tors. theta energy: -88.213 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -1071.542825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.542825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.742825 (E_RNA) where: Base-Base interactions energy: -653.475 where: short stacking energy: -275.769 Base-Backbone interact. energy: 0.577 local terms energy: -290.844445 where: bonds (distance) C4'-P energy: -48.772 bonds (distance) P-C4' energy: -52.081 flat angles C4'-P-C4' energy: -60.580 flat angles P-C4'-P energy: -46.695 tors. eta vs tors. theta energy: -82.716 Dist. restrs. and SS energy: -127.800 (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: 314 Temperature: 1.000000 Total energy: -1025.878980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.878980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.078980 (E_RNA) where: Base-Base interactions energy: -628.627 where: short stacking energy: -260.685 Base-Backbone interact. energy: 0.128 local terms energy: -260.580008 where: bonds (distance) C4'-P energy: -30.615 bonds (distance) P-C4' energy: -52.278 flat angles C4'-P-C4' energy: -57.299 flat angles P-C4'-P energy: -43.404 tors. eta vs tors. theta energy: -76.984 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -1021.594945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.594945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.594945 (E_RNA) where: Base-Base interactions energy: -610.913 where: short stacking energy: -257.876 Base-Backbone interact. energy: -0.240 local terms energy: -275.441502 where: bonds (distance) C4'-P energy: -52.808 bonds (distance) P-C4' energy: -50.306 flat angles C4'-P-C4' energy: -58.516 flat angles P-C4'-P energy: -36.167 tors. eta vs tors. theta energy: -77.644 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -990.390617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.390617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.590617 (E_RNA) where: Base-Base interactions energy: -589.420 where: short stacking energy: -243.406 Base-Backbone interact. energy: -0.374 local terms energy: -263.797497 where: bonds (distance) C4'-P energy: -59.605 bonds (distance) P-C4' energy: -44.693 flat angles C4'-P-C4' energy: -54.251 flat angles P-C4'-P energy: -34.990 tors. eta vs tors. theta energy: -70.258 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -936.693820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.693820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.893820 (E_RNA) where: Base-Base interactions energy: -541.924 where: short stacking energy: -232.418 Base-Backbone interact. energy: 5.232 local terms energy: -263.201114 where: bonds (distance) C4'-P energy: -47.869 bonds (distance) P-C4' energy: -52.109 flat angles C4'-P-C4' energy: -49.519 flat angles P-C4'-P energy: -42.878 tors. eta vs tors. theta energy: -70.827 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -937.759159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.759159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.159159 (E_RNA) where: Base-Base interactions energy: -579.472 where: short stacking energy: -228.793 Base-Backbone interact. energy: 0.784 local terms energy: -229.471598 where: bonds (distance) C4'-P energy: -45.254 bonds (distance) P-C4' energy: -45.514 flat angles C4'-P-C4' energy: -51.279 flat angles P-C4'-P energy: -34.140 tors. eta vs tors. theta energy: -53.284 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -822.470885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.470885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.470885 (E_RNA) where: Base-Base interactions energy: -462.221 where: short stacking energy: -199.703 Base-Backbone interact. energy: -1.026 local terms energy: -224.223941 where: bonds (distance) C4'-P energy: -46.855 bonds (distance) P-C4' energy: -46.925 flat angles C4'-P-C4' energy: -51.184 flat angles P-C4'-P energy: -27.697 tors. eta vs tors. theta energy: -51.563 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -787.909548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.909548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.909548 (E_RNA) where: Base-Base interactions energy: -472.706 where: short stacking energy: -193.563 Base-Backbone interact. energy: 0.006 local terms energy: -180.210177 where: bonds (distance) C4'-P energy: -33.190 bonds (distance) P-C4' energy: -50.350 flat angles C4'-P-C4' energy: -33.369 flat angles P-C4'-P energy: -17.335 tors. eta vs tors. theta energy: -45.966 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -769.516556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.516556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.516556 (E_RNA) where: Base-Base interactions energy: -439.847 where: short stacking energy: -171.311 Base-Backbone interact. energy: -0.043 local terms energy: -194.626633 where: bonds (distance) C4'-P energy: -37.911 bonds (distance) P-C4' energy: -44.474 flat angles C4'-P-C4' energy: -39.042 flat angles P-C4'-P energy: -30.178 tors. eta vs tors. theta energy: -43.022 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -1103.102218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.102218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.302218 (E_RNA) where: Base-Base interactions energy: -675.354 where: short stacking energy: -283.267 Base-Backbone interact. energy: -0.460 local terms energy: -290.488914 where: bonds (distance) C4'-P energy: -47.981 bonds (distance) P-C4' energy: -55.961 flat angles C4'-P-C4' energy: -57.325 flat angles P-C4'-P energy: -44.263 tors. eta vs tors. theta energy: -84.960 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -1093.644902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.644902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.644902 (E_RNA) where: Base-Base interactions energy: -668.110 where: short stacking energy: -292.610 Base-Backbone interact. energy: -0.933 local terms energy: -289.601641 where: bonds (distance) C4'-P energy: -41.922 bonds (distance) P-C4' energy: -56.082 flat angles C4'-P-C4' energy: -64.278 flat angles P-C4'-P energy: -41.437 tors. eta vs tors. theta energy: -85.881 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -1037.912172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.912172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.912172 (E_RNA) where: Base-Base interactions energy: -628.180 where: short stacking energy: -268.820 Base-Backbone interact. energy: -0.323 local terms energy: -274.409096 where: bonds (distance) C4'-P energy: -51.643 bonds (distance) P-C4' energy: -53.045 flat angles C4'-P-C4' energy: -54.821 flat angles P-C4'-P energy: -40.158 tors. eta vs tors. theta energy: -74.742 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -1016.033602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.033602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.233602 (E_RNA) where: Base-Base interactions energy: -614.228 where: short stacking energy: -255.247 Base-Backbone interact. energy: -0.421 local terms energy: -264.583706 where: bonds (distance) C4'-P energy: -44.362 bonds (distance) P-C4' energy: -49.426 flat angles C4'-P-C4' energy: -53.528 flat angles P-C4'-P energy: -37.446 tors. eta vs tors. theta energy: -79.822 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -992.609260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.609260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.809260 (E_RNA) where: Base-Base interactions energy: -608.775 where: short stacking energy: -258.248 Base-Backbone interact. energy: -0.501 local terms energy: -246.533955 where: bonds (distance) C4'-P energy: -45.191 bonds (distance) P-C4' energy: -35.467 flat angles C4'-P-C4' energy: -55.417 flat angles P-C4'-P energy: -40.701 tors. eta vs tors. theta energy: -69.758 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -952.162124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.162124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.962124 (E_RNA) where: Base-Base interactions energy: -573.108 where: short stacking energy: -254.561 Base-Backbone interact. energy: -0.631 local terms energy: -245.223191 where: bonds (distance) C4'-P energy: -50.594 bonds (distance) P-C4' energy: -52.715 flat angles C4'-P-C4' energy: -48.987 flat angles P-C4'-P energy: -29.203 tors. eta vs tors. theta energy: -63.725 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -914.570196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.570196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.770196 (E_RNA) where: Base-Base interactions energy: -558.593 where: short stacking energy: -212.688 Base-Backbone interact. energy: -0.210 local terms energy: -218.967377 where: bonds (distance) C4'-P energy: -51.063 bonds (distance) P-C4' energy: -44.005 flat angles C4'-P-C4' energy: -46.682 flat angles P-C4'-P energy: -25.789 tors. eta vs tors. theta energy: -51.428 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -829.307611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.307611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.307611 (E_RNA) where: Base-Base interactions energy: -474.322 where: short stacking energy: -206.310 Base-Backbone interact. energy: -0.664 local terms energy: -219.321223 where: bonds (distance) C4'-P energy: -42.316 bonds (distance) P-C4' energy: -47.646 flat angles C4'-P-C4' energy: -49.574 flat angles P-C4'-P energy: -27.927 tors. eta vs tors. theta energy: -51.858 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -777.475819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.475819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.275819 (E_RNA) where: Base-Base interactions energy: -431.759 where: short stacking energy: -184.414 Base-Backbone interact. energy: 0.374 local terms energy: -212.890651 where: bonds (distance) C4'-P energy: -38.700 bonds (distance) P-C4' energy: -42.173 flat angles C4'-P-C4' energy: -45.500 flat angles P-C4'-P energy: -34.877 tors. eta vs tors. theta energy: -51.640 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -755.992099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.992099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.992099 (E_RNA) where: Base-Base interactions energy: -425.878 where: short stacking energy: -166.231 Base-Backbone interact. energy: -0.574 local terms energy: -194.539833 where: bonds (distance) C4'-P energy: -43.311 bonds (distance) P-C4' energy: -43.797 flat angles C4'-P-C4' energy: -43.360 flat angles P-C4'-P energy: -21.725 tors. eta vs tors. theta energy: -42.347 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -1096.399823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.399823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.399823 (E_RNA) where: Base-Base interactions energy: -674.389 where: short stacking energy: -290.174 Base-Backbone interact. energy: -1.117 local terms energy: -285.893162 where: bonds (distance) C4'-P energy: -53.142 bonds (distance) P-C4' energy: -44.506 flat angles C4'-P-C4' energy: -59.364 flat angles P-C4'-P energy: -40.555 tors. eta vs tors. theta energy: -88.327 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -1093.942436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.942436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.942436 (E_RNA) where: Base-Base interactions energy: -660.423 where: short stacking energy: -285.016 Base-Backbone interact. energy: -0.274 local terms energy: -298.246219 where: bonds (distance) C4'-P energy: -48.501 bonds (distance) P-C4' energy: -60.703 flat angles C4'-P-C4' energy: -57.745 flat angles P-C4'-P energy: -43.908 tors. eta vs tors. theta energy: -87.390 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -1054.144751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.144751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.344751 (E_RNA) where: Base-Base interactions energy: -648.512 where: short stacking energy: -273.991 Base-Backbone interact. energy: -1.421 local terms energy: -267.411740 where: bonds (distance) C4'-P energy: -43.655 bonds (distance) P-C4' energy: -45.405 flat angles C4'-P-C4' energy: -58.943 flat angles P-C4'-P energy: -38.817 tors. eta vs tors. theta energy: -80.592 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -995.484491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.484491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.084491 (E_RNA) where: Base-Base interactions energy: -616.153 where: short stacking energy: -253.461 Base-Backbone interact. energy: 0.157 local terms energy: -248.087820 where: bonds (distance) C4'-P energy: -50.238 bonds (distance) P-C4' energy: -47.372 flat angles C4'-P-C4' energy: -45.921 flat angles P-C4'-P energy: -38.087 tors. eta vs tors. theta energy: -66.471 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -991.471679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.471679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.471679 (E_RNA) where: Base-Base interactions energy: -603.638 where: short stacking energy: -235.241 Base-Backbone interact. energy: -0.790 local terms energy: -252.044116 where: bonds (distance) C4'-P energy: -48.585 bonds (distance) P-C4' energy: -50.990 flat angles C4'-P-C4' energy: -50.796 flat angles P-C4'-P energy: -34.205 tors. eta vs tors. theta energy: -67.469 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -913.221829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.221829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.221829 (E_RNA) where: Base-Base interactions energy: -531.643 where: short stacking energy: -213.754 Base-Backbone interact. energy: 1.212 local terms energy: -247.790440 where: bonds (distance) C4'-P energy: -51.679 bonds (distance) P-C4' energy: -40.391 flat angles C4'-P-C4' energy: -58.865 flat angles P-C4'-P energy: -35.824 tors. eta vs tors. theta energy: -61.030 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -899.883196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.883196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.483196 (E_RNA) where: Base-Base interactions energy: -530.955 where: short stacking energy: -213.021 Base-Backbone interact. energy: -0.897 local terms energy: -236.631043 where: bonds (distance) C4'-P energy: -56.717 bonds (distance) P-C4' energy: -53.255 flat angles C4'-P-C4' energy: -41.597 flat angles P-C4'-P energy: -26.519 tors. eta vs tors. theta energy: -58.544 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -837.029983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.029983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.029983 (E_RNA) where: Base-Base interactions energy: -471.102 where: short stacking energy: -194.598 Base-Backbone interact. energy: -1.282 local terms energy: -229.645866 where: bonds (distance) C4'-P energy: -39.378 bonds (distance) P-C4' energy: -48.613 flat angles C4'-P-C4' energy: -51.924 flat angles P-C4'-P energy: -33.363 tors. eta vs tors. theta energy: -56.367 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -799.224122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.224122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.024122 (E_RNA) where: Base-Base interactions energy: -454.893 where: short stacking energy: -164.302 Base-Backbone interact. energy: -0.687 local terms energy: -210.443833 where: bonds (distance) C4'-P energy: -46.938 bonds (distance) P-C4' energy: -45.033 flat angles C4'-P-C4' energy: -44.615 flat angles P-C4'-P energy: -30.477 tors. eta vs tors. theta energy: -43.380 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -763.191827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.191827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.391827 (E_RNA) where: Base-Base interactions energy: -436.662 where: short stacking energy: -169.201 Base-Backbone interact. energy: -0.582 local terms energy: -198.148260 where: bonds (distance) C4'-P energy: -36.303 bonds (distance) P-C4' energy: -49.918 flat angles C4'-P-C4' energy: -49.009 flat angles P-C4'-P energy: -27.185 tors. eta vs tors. theta energy: -35.734 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -1109.170968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.170968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.970968 (E_RNA) where: Base-Base interactions energy: -684.020 where: short stacking energy: -297.087 Base-Backbone interact. energy: 1.210 local terms energy: -293.161215 where: bonds (distance) C4'-P energy: -48.074 bonds (distance) P-C4' energy: -53.767 flat angles C4'-P-C4' energy: -58.220 flat angles P-C4'-P energy: -49.510 tors. eta vs tors. theta energy: -83.590 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -1069.554795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.554795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.754795 (E_RNA) where: Base-Base interactions energy: -636.801 where: short stacking energy: -287.250 Base-Backbone interact. energy: -0.057 local terms energy: -295.896868 where: bonds (distance) C4'-P energy: -53.265 bonds (distance) P-C4' energy: -49.994 flat angles C4'-P-C4' energy: -58.529 flat angles P-C4'-P energy: -47.010 tors. eta vs tors. theta energy: -87.099 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -1056.574966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.574966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.574966 (E_RNA) where: Base-Base interactions energy: -652.010 where: short stacking energy: -265.001 Base-Backbone interact. energy: -1.089 local terms energy: -268.475541 where: bonds (distance) C4'-P energy: -49.606 bonds (distance) P-C4' energy: -51.396 flat angles C4'-P-C4' energy: -47.161 flat angles P-C4'-P energy: -36.336 tors. eta vs tors. theta energy: -83.976 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -1005.861116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.861116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.661116 (E_RNA) where: Base-Base interactions energy: -608.025 where: short stacking energy: -248.536 Base-Backbone interact. energy: -0.513 local terms energy: -264.123680 where: bonds (distance) C4'-P energy: -48.094 bonds (distance) P-C4' energy: -53.150 flat angles C4'-P-C4' energy: -56.256 flat angles P-C4'-P energy: -35.148 tors. eta vs tors. theta energy: -71.475 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -971.316433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.316433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.516433 (E_RNA) where: Base-Base interactions energy: -591.109 where: short stacking energy: -248.178 Base-Backbone interact. energy: -0.975 local terms energy: -242.432042 where: bonds (distance) C4'-P energy: -42.074 bonds (distance) P-C4' energy: -38.389 flat angles C4'-P-C4' energy: -50.632 flat angles P-C4'-P energy: -44.933 tors. eta vs tors. theta energy: -66.404 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -930.394059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.394059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.394059 (E_RNA) where: Base-Base interactions energy: -544.072 where: short stacking energy: -227.694 Base-Backbone interact. energy: -0.405 local terms energy: -250.917151 where: bonds (distance) C4'-P energy: -51.512 bonds (distance) P-C4' energy: -42.705 flat angles C4'-P-C4' energy: -58.836 flat angles P-C4'-P energy: -32.945 tors. eta vs tors. theta energy: -64.918 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -896.616412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.616412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.616412 (E_RNA) where: Base-Base interactions energy: -526.244 where: short stacking energy: -218.399 Base-Backbone interact. energy: -0.549 local terms energy: -234.822503 where: bonds (distance) C4'-P energy: -52.596 bonds (distance) P-C4' energy: -47.162 flat angles C4'-P-C4' energy: -42.862 flat angles P-C4'-P energy: -32.447 tors. eta vs tors. theta energy: -59.756 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -815.886924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.886924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.886924 (E_RNA) where: Base-Base interactions energy: -470.352 where: short stacking energy: -197.245 Base-Backbone interact. energy: 0.573 local terms energy: -211.108472 where: bonds (distance) C4'-P energy: -48.899 bonds (distance) P-C4' energy: -33.085 flat angles C4'-P-C4' energy: -42.162 flat angles P-C4'-P energy: -33.362 tors. eta vs tors. theta energy: -53.600 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -877.324748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.324748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.324748 (E_RNA) where: Base-Base interactions energy: -503.622 where: short stacking energy: -206.679 Base-Backbone interact. energy: -1.016 local terms energy: -237.687440 where: bonds (distance) C4'-P energy: -45.019 bonds (distance) P-C4' energy: -54.580 flat angles C4'-P-C4' energy: -43.742 flat angles P-C4'-P energy: -38.002 tors. eta vs tors. theta energy: -56.344 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -777.953365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.953365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.953365 (E_RNA) where: Base-Base interactions energy: -433.258 where: short stacking energy: -178.136 Base-Backbone interact. energy: -0.836 local terms energy: -208.859210 where: bonds (distance) C4'-P energy: -41.115 bonds (distance) P-C4' energy: -47.204 flat angles C4'-P-C4' energy: -46.126 flat angles P-C4'-P energy: -25.860 tors. eta vs tors. theta energy: -48.554 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -1114.392735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.392735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.592735 (E_RNA) where: Base-Base interactions energy: -691.982 where: short stacking energy: -290.703 Base-Backbone interact. energy: -0.105 local terms energy: -285.505600 where: bonds (distance) C4'-P energy: -48.854 bonds (distance) P-C4' energy: -51.727 flat angles C4'-P-C4' energy: -58.526 flat angles P-C4'-P energy: -38.033 tors. eta vs tors. theta energy: -88.366 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -1088.376597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.376597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.576597 (E_RNA) where: Base-Base interactions energy: -657.650 where: short stacking energy: -281.606 Base-Backbone interact. energy: 0.305 local terms energy: -294.231642 where: bonds (distance) C4'-P energy: -47.716 bonds (distance) P-C4' energy: -55.372 flat angles C4'-P-C4' energy: -62.574 flat angles P-C4'-P energy: -44.596 tors. eta vs tors. theta energy: -83.973 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -1083.854972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.854972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.854972 (E_RNA) where: Base-Base interactions energy: -659.766 where: short stacking energy: -270.770 Base-Backbone interact. energy: -0.130 local terms energy: -288.958353 where: bonds (distance) C4'-P energy: -54.091 bonds (distance) P-C4' energy: -51.130 flat angles C4'-P-C4' energy: -57.222 flat angles P-C4'-P energy: -46.842 tors. eta vs tors. theta energy: -79.673 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -1036.392698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.392698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.392698 (E_RNA) where: Base-Base interactions energy: -609.545 where: short stacking energy: -261.458 Base-Backbone interact. energy: -0.202 local terms energy: -291.645610 where: bonds (distance) C4'-P energy: -52.267 bonds (distance) P-C4' energy: -57.974 flat angles C4'-P-C4' energy: -56.691 flat angles P-C4'-P energy: -42.733 tors. eta vs tors. theta energy: -81.982 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -945.780836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.780836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.980836 (E_RNA) where: Base-Base interactions energy: -546.215 where: short stacking energy: -238.098 Base-Backbone interact. energy: 0.414 local terms energy: -263.180231 where: bonds (distance) C4'-P energy: -48.044 bonds (distance) P-C4' energy: -53.453 flat angles C4'-P-C4' energy: -49.029 flat angles P-C4'-P energy: -39.427 tors. eta vs tors. theta energy: -73.228 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -956.782544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.782544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.582544 (E_RNA) where: Base-Base interactions energy: -585.630 where: short stacking energy: -243.118 Base-Backbone interact. energy: -0.047 local terms energy: -237.905871 where: bonds (distance) C4'-P energy: -46.112 bonds (distance) P-C4' energy: -53.694 flat angles C4'-P-C4' energy: -51.830 flat angles P-C4'-P energy: -21.745 tors. eta vs tors. theta energy: -64.524 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -907.561756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.561756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.761756 (E_RNA) where: Base-Base interactions energy: -525.866 where: short stacking energy: -221.818 Base-Backbone interact. energy: 0.050 local terms energy: -244.946633 where: bonds (distance) C4'-P energy: -49.078 bonds (distance) P-C4' energy: -48.911 flat angles C4'-P-C4' energy: -49.140 flat angles P-C4'-P energy: -42.106 tors. eta vs tors. theta energy: -55.712 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -811.973568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.973568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.973568 (E_RNA) where: Base-Base interactions energy: -458.271 where: short stacking energy: -198.504 Base-Backbone interact. energy: -1.419 local terms energy: -217.283437 where: bonds (distance) C4'-P energy: -40.921 bonds (distance) P-C4' energy: -40.659 flat angles C4'-P-C4' energy: -46.236 flat angles P-C4'-P energy: -22.106 tors. eta vs tors. theta energy: -67.361 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -810.388550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.388550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.988550 (E_RNA) where: Base-Base interactions energy: -459.050 where: short stacking energy: -196.539 Base-Backbone interact. energy: -0.924 local terms energy: -219.014705 where: bonds (distance) C4'-P energy: -35.470 bonds (distance) P-C4' energy: -41.119 flat angles C4'-P-C4' energy: -46.735 flat angles P-C4'-P energy: -38.341 tors. eta vs tors. theta energy: -57.349 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -754.378586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.378586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.178586 (E_RNA) where: Base-Base interactions energy: -435.703 where: short stacking energy: -181.692 Base-Backbone interact. energy: -1.277 local terms energy: -184.199145 where: bonds (distance) C4'-P energy: -32.592 bonds (distance) P-C4' energy: -42.846 flat angles C4'-P-C4' energy: -42.041 flat angles P-C4'-P energy: -23.387 tors. eta vs tors. theta energy: -43.334 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -1108.026365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.026365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.826365 (E_RNA) where: Base-Base interactions energy: -683.186 where: short stacking energy: -282.979 Base-Backbone interact. energy: 0.113 local terms energy: -291.753172 where: bonds (distance) C4'-P energy: -53.142 bonds (distance) P-C4' energy: -60.545 flat angles C4'-P-C4' energy: -54.067 flat angles P-C4'-P energy: -40.878 tors. eta vs tors. theta energy: -83.121 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -1084.936226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.936226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.136226 (E_RNA) where: Base-Base interactions energy: -644.048 where: short stacking energy: -283.224 Base-Backbone interact. energy: 0.473 local terms energy: -304.560875 where: bonds (distance) C4'-P energy: -50.355 bonds (distance) P-C4' energy: -60.604 flat angles C4'-P-C4' energy: -60.344 flat angles P-C4'-P energy: -43.466 tors. eta vs tors. theta energy: -89.792 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -1062.214149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.214149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.214149 (E_RNA) where: Base-Base interactions energy: -648.625 where: short stacking energy: -292.475 Base-Backbone interact. energy: -0.273 local terms energy: -278.316241 where: bonds (distance) C4'-P energy: -54.119 bonds (distance) P-C4' energy: -45.858 flat angles C4'-P-C4' energy: -57.862 flat angles P-C4'-P energy: -41.128 tors. eta vs tors. theta energy: -79.348 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -1025.420125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.420125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.220125 (E_RNA) where: Base-Base interactions energy: -619.292 where: short stacking energy: -268.510 Base-Backbone interact. energy: 1.401 local terms energy: -274.329380 where: bonds (distance) C4'-P energy: -43.104 bonds (distance) P-C4' energy: -58.079 flat angles C4'-P-C4' energy: -46.537 flat angles P-C4'-P energy: -38.597 tors. eta vs tors. theta energy: -88.012 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -947.893958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.893958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.893958 (E_RNA) where: Base-Base interactions energy: -560.665 where: short stacking energy: -240.732 Base-Backbone interact. energy: -0.771 local terms energy: -251.457919 where: bonds (distance) C4'-P energy: -48.780 bonds (distance) P-C4' energy: -51.538 flat angles C4'-P-C4' energy: -50.077 flat angles P-C4'-P energy: -43.105 tors. eta vs tors. theta energy: -57.958 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -977.220535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.220535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.620535 (E_RNA) where: Base-Base interactions energy: -585.887 where: short stacking energy: -252.134 Base-Backbone interact. energy: -0.080 local terms energy: -261.653737 where: bonds (distance) C4'-P energy: -52.432 bonds (distance) P-C4' energy: -45.162 flat angles C4'-P-C4' energy: -57.418 flat angles P-C4'-P energy: -30.447 tors. eta vs tors. theta energy: -76.194 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -919.118933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.118933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.918933 (E_RNA) where: Base-Base interactions energy: -531.765 where: short stacking energy: -234.689 Base-Backbone interact. energy: 0.402 local terms energy: -254.556117 where: bonds (distance) C4'-P energy: -43.462 bonds (distance) P-C4' energy: -54.669 flat angles C4'-P-C4' energy: -53.105 flat angles P-C4'-P energy: -39.841 tors. eta vs tors. theta energy: -63.479 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -826.751001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.751001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.551001 (E_RNA) where: Base-Base interactions energy: -461.448 where: short stacking energy: -203.285 Base-Backbone interact. energy: 0.483 local terms energy: -232.585413 where: bonds (distance) C4'-P energy: -47.363 bonds (distance) P-C4' energy: -43.612 flat angles C4'-P-C4' energy: -51.079 flat angles P-C4'-P energy: -37.208 tors. eta vs tors. theta energy: -53.324 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -808.034350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.034350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.634350 (E_RNA) where: Base-Base interactions energy: -465.406 where: short stacking energy: -190.769 Base-Backbone interact. energy: -0.897 local terms energy: -210.331372 where: bonds (distance) C4'-P energy: -39.976 bonds (distance) P-C4' energy: -34.454 flat angles C4'-P-C4' energy: -53.238 flat angles P-C4'-P energy: -29.983 tors. eta vs tors. theta energy: -52.680 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -737.977823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.977823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.777823 (E_RNA) where: Base-Base interactions energy: -430.439 where: short stacking energy: -177.141 Base-Backbone interact. energy: -0.522 local terms energy: -182.816696 where: bonds (distance) C4'-P energy: -31.185 bonds (distance) P-C4' energy: -43.911 flat angles C4'-P-C4' energy: -44.437 flat angles P-C4'-P energy: -24.827 tors. eta vs tors. theta energy: -38.457 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -1097.150220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.150220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.350220 (E_RNA) where: Base-Base interactions energy: -665.389 where: short stacking energy: -285.338 Base-Backbone interact. energy: -0.494 local terms energy: -294.466333 where: bonds (distance) C4'-P energy: -54.783 bonds (distance) P-C4' energy: -50.543 flat angles C4'-P-C4' energy: -60.929 flat angles P-C4'-P energy: -43.738 tors. eta vs tors. theta energy: -84.473 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -1087.426225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.426225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.626225 (E_RNA) where: Base-Base interactions energy: -658.293 where: short stacking energy: -292.113 Base-Backbone interact. energy: -0.690 local terms energy: -291.643167 where: bonds (distance) C4'-P energy: -55.025 bonds (distance) P-C4' energy: -49.713 flat angles C4'-P-C4' energy: -61.618 flat angles P-C4'-P energy: -38.675 tors. eta vs tors. theta energy: -86.612 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -1057.422459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.422459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.422459 (E_RNA) where: Base-Base interactions energy: -658.276 where: short stacking energy: -288.187 Base-Backbone interact. energy: -0.892 local terms energy: -263.254905 where: bonds (distance) C4'-P energy: -52.549 bonds (distance) P-C4' energy: -40.586 flat angles C4'-P-C4' energy: -52.787 flat angles P-C4'-P energy: -35.872 tors. eta vs tors. theta energy: -81.461 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -1024.206938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.206938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.006938 (E_RNA) where: Base-Base interactions energy: -621.987 where: short stacking energy: -264.904 Base-Backbone interact. energy: 0.882 local terms energy: -269.901801 where: bonds (distance) C4'-P energy: -48.168 bonds (distance) P-C4' energy: -47.902 flat angles C4'-P-C4' energy: -59.703 flat angles P-C4'-P energy: -36.989 tors. eta vs tors. theta energy: -77.140 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -992.317806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.317806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.317806 (E_RNA) where: Base-Base interactions energy: -598.213 where: short stacking energy: -250.454 Base-Backbone interact. energy: 0.195 local terms energy: -259.299174 where: bonds (distance) C4'-P energy: -45.666 bonds (distance) P-C4' energy: -47.530 flat angles C4'-P-C4' energy: -60.729 flat angles P-C4'-P energy: -33.121 tors. eta vs tors. theta energy: -72.253 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -935.863645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.863645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.663645 (E_RNA) where: Base-Base interactions energy: -577.027 where: short stacking energy: -248.656 Base-Backbone interact. energy: -0.434 local terms energy: -225.202727 where: bonds (distance) C4'-P energy: -31.427 bonds (distance) P-C4' energy: -45.886 flat angles C4'-P-C4' energy: -53.939 flat angles P-C4'-P energy: -29.172 tors. eta vs tors. theta energy: -64.779 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -870.445780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.445780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.845780 (E_RNA) where: Base-Base interactions energy: -510.971 where: short stacking energy: -210.000 Base-Backbone interact. energy: -1.017 local terms energy: -228.857797 where: bonds (distance) C4'-P energy: -37.701 bonds (distance) P-C4' energy: -52.264 flat angles C4'-P-C4' energy: -49.791 flat angles P-C4'-P energy: -32.175 tors. eta vs tors. theta energy: -56.927 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -836.831798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.831798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.031798 (E_RNA) where: Base-Base interactions energy: -477.031 where: short stacking energy: -206.337 Base-Backbone interact. energy: -0.478 local terms energy: -222.522760 where: bonds (distance) C4'-P energy: -43.079 bonds (distance) P-C4' energy: -51.648 flat angles C4'-P-C4' energy: -47.960 flat angles P-C4'-P energy: -26.456 tors. eta vs tors. theta energy: -53.379 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -816.311254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.311254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.311254 (E_RNA) where: Base-Base interactions energy: -479.615 where: short stacking energy: -194.330 Base-Backbone interact. energy: 1.712 local terms energy: -203.408135 where: bonds (distance) C4'-P energy: -38.810 bonds (distance) P-C4' energy: -43.963 flat angles C4'-P-C4' energy: -49.055 flat angles P-C4'-P energy: -24.891 tors. eta vs tors. theta energy: -46.689 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -754.577818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.577818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.777818 (E_RNA) where: Base-Base interactions energy: -440.491 where: short stacking energy: -179.965 Base-Backbone interact. energy: 1.426 local terms energy: -178.712318 where: bonds (distance) C4'-P energy: -40.372 bonds (distance) P-C4' energy: -36.078 flat angles C4'-P-C4' energy: -43.026 flat angles P-C4'-P energy: -18.899 tors. eta vs tors. theta energy: -40.337 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -1107.622973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.622973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.622973 (E_RNA) where: Base-Base interactions energy: -669.689 where: short stacking energy: -289.571 Base-Backbone interact. energy: -0.472 local terms energy: -302.461372 where: bonds (distance) C4'-P energy: -52.956 bonds (distance) P-C4' energy: -55.379 flat angles C4'-P-C4' energy: -58.794 flat angles P-C4'-P energy: -44.156 tors. eta vs tors. theta energy: -91.177 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -1089.349998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.349998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.349998 (E_RNA) where: Base-Base interactions energy: -662.164 where: short stacking energy: -299.787 Base-Backbone interact. energy: -0.197 local terms energy: -291.989153 where: bonds (distance) C4'-P energy: -50.642 bonds (distance) P-C4' energy: -50.319 flat angles C4'-P-C4' energy: -63.159 flat angles P-C4'-P energy: -40.928 tors. eta vs tors. theta energy: -86.941 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -1071.786179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.786179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.986179 (E_RNA) where: Base-Base interactions energy: -663.949 where: short stacking energy: -270.768 Base-Backbone interact. energy: -0.229 local terms energy: -270.808554 where: bonds (distance) C4'-P energy: -44.881 bonds (distance) P-C4' energy: -51.866 flat angles C4'-P-C4' energy: -50.907 flat angles P-C4'-P energy: -45.182 tors. eta vs tors. theta energy: -77.972 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -1007.934340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.934340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.134340 (E_RNA) where: Base-Base interactions energy: -618.036 where: short stacking energy: -265.530 Base-Backbone interact. energy: -0.256 local terms energy: -252.842464 where: bonds (distance) C4'-P energy: -41.831 bonds (distance) P-C4' energy: -44.767 flat angles C4'-P-C4' energy: -53.729 flat angles P-C4'-P energy: -37.117 tors. eta vs tors. theta energy: -75.399 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -1010.776305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.776305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.976305 (E_RNA) where: Base-Base interactions energy: -611.167 where: short stacking energy: -263.396 Base-Backbone interact. energy: -0.107 local terms energy: -262.702424 where: bonds (distance) C4'-P energy: -41.438 bonds (distance) P-C4' energy: -49.189 flat angles C4'-P-C4' energy: -54.852 flat angles P-C4'-P energy: -40.217 tors. eta vs tors. theta energy: -77.008 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -953.982175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.982175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.782175 (E_RNA) where: Base-Base interactions energy: -577.200 where: short stacking energy: -228.841 Base-Backbone interact. energy: -0.682 local terms energy: -242.900055 where: bonds (distance) C4'-P energy: -37.988 bonds (distance) P-C4' energy: -50.701 flat angles C4'-P-C4' energy: -51.707 flat angles P-C4'-P energy: -39.362 tors. eta vs tors. theta energy: -63.142 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -859.159178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.159178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.159178 (E_RNA) where: Base-Base interactions energy: -490.320 where: short stacking energy: -219.949 Base-Backbone interact. energy: -1.809 local terms energy: -232.030493 where: bonds (distance) C4'-P energy: -49.516 bonds (distance) P-C4' energy: -40.571 flat angles C4'-P-C4' energy: -53.453 flat angles P-C4'-P energy: -32.033 tors. eta vs tors. theta energy: -56.458 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -828.883393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.883393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.683393 (E_RNA) where: Base-Base interactions energy: -481.358 where: short stacking energy: -199.371 Base-Backbone interact. energy: -1.025 local terms energy: -213.299777 where: bonds (distance) C4'-P energy: -49.957 bonds (distance) P-C4' energy: -39.774 flat angles C4'-P-C4' energy: -47.840 flat angles P-C4'-P energy: -18.995 tors. eta vs tors. theta energy: -56.733 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -819.225685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.225685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.825685 (E_RNA) where: Base-Base interactions energy: -478.285 where: short stacking energy: -215.917 Base-Backbone interact. energy: -0.891 local terms energy: -208.650079 where: bonds (distance) C4'-P energy: -46.176 bonds (distance) P-C4' energy: -40.649 flat angles C4'-P-C4' energy: -50.971 flat angles P-C4'-P energy: -21.912 tors. eta vs tors. theta energy: -48.941 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -780.584922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.584922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.584922 (E_RNA) where: Base-Base interactions energy: -441.577 where: short stacking energy: -188.626 Base-Backbone interact. energy: 3.024 local terms energy: -207.032128 where: bonds (distance) C4'-P energy: -38.647 bonds (distance) P-C4' energy: -46.873 flat angles C4'-P-C4' energy: -47.694 flat angles P-C4'-P energy: -25.852 tors. eta vs tors. theta energy: -47.965 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -1087.034533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.034533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.034533 (E_RNA) where: Base-Base interactions energy: -663.928 where: short stacking energy: -286.806 Base-Backbone interact. energy: -1.054 local terms energy: -287.052524 where: bonds (distance) C4'-P energy: -47.456 bonds (distance) P-C4' energy: -50.961 flat angles C4'-P-C4' energy: -59.356 flat angles P-C4'-P energy: -43.636 tors. eta vs tors. theta energy: -85.644 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -1075.998274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.998274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.198274 (E_RNA) where: Base-Base interactions energy: -656.979 where: short stacking energy: -292.235 Base-Backbone interact. energy: 1.055 local terms energy: -283.273875 where: bonds (distance) C4'-P energy: -43.546 bonds (distance) P-C4' energy: -48.484 flat angles C4'-P-C4' energy: -60.008 flat angles P-C4'-P energy: -44.025 tors. eta vs tors. theta energy: -87.210 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -1063.409655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.409655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.409655 (E_RNA) where: Base-Base interactions energy: -646.865 where: short stacking energy: -278.718 Base-Backbone interact. energy: 0.009 local terms energy: -281.553594 where: bonds (distance) C4'-P energy: -48.589 bonds (distance) P-C4' energy: -49.393 flat angles C4'-P-C4' energy: -60.940 flat angles P-C4'-P energy: -40.418 tors. eta vs tors. theta energy: -82.214 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -1039.843973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.843973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.643973 (E_RNA) where: Base-Base interactions energy: -632.697 where: short stacking energy: -255.650 Base-Backbone interact. energy: -0.416 local terms energy: -273.530741 where: bonds (distance) C4'-P energy: -41.775 bonds (distance) P-C4' energy: -56.509 flat angles C4'-P-C4' energy: -58.595 flat angles P-C4'-P energy: -40.581 tors. eta vs tors. theta energy: -76.071 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -996.958105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.958105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.558105 (E_RNA) where: Base-Base interactions energy: -607.242 where: short stacking energy: -253.135 Base-Backbone interact. energy: -0.483 local terms energy: -257.833519 where: bonds (distance) C4'-P energy: -58.720 bonds (distance) P-C4' energy: -40.228 flat angles C4'-P-C4' energy: -47.767 flat angles P-C4'-P energy: -39.637 tors. eta vs tors. theta energy: -71.481 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -920.047216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.047216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.247216 (E_RNA) where: Base-Base interactions energy: -571.957 where: short stacking energy: -232.715 Base-Backbone interact. energy: -0.798 local terms energy: -210.491945 where: bonds (distance) C4'-P energy: -39.486 bonds (distance) P-C4' energy: -32.085 flat angles C4'-P-C4' energy: -52.215 flat angles P-C4'-P energy: -28.909 tors. eta vs tors. theta energy: -57.797 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -855.447407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.447407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.447407 (E_RNA) where: Base-Base interactions energy: -490.931 where: short stacking energy: -211.620 Base-Backbone interact. energy: -0.629 local terms energy: -228.887176 where: bonds (distance) C4'-P energy: -41.637 bonds (distance) P-C4' energy: -37.950 flat angles C4'-P-C4' energy: -56.001 flat angles P-C4'-P energy: -33.639 tors. eta vs tors. theta energy: -59.660 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -813.275298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.275298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.275298 (E_RNA) where: Base-Base interactions energy: -470.814 where: short stacking energy: -186.321 Base-Backbone interact. energy: -1.256 local terms energy: -206.205215 where: bonds (distance) C4'-P energy: -41.969 bonds (distance) P-C4' energy: -36.454 flat angles C4'-P-C4' energy: -48.539 flat angles P-C4'-P energy: -29.676 tors. eta vs tors. theta energy: -49.567 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -796.094643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.094643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.294643 (E_RNA) where: Base-Base interactions energy: -434.461 where: short stacking energy: -179.046 Base-Backbone interact. energy: -1.509 local terms energy: -223.325481 where: bonds (distance) C4'-P energy: -44.335 bonds (distance) P-C4' energy: -45.651 flat angles C4'-P-C4' energy: -53.954 flat angles P-C4'-P energy: -21.379 tors. eta vs tors. theta energy: -58.006 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -792.700489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.700489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.100489 (E_RNA) where: Base-Base interactions energy: -457.778 where: short stacking energy: -200.275 Base-Backbone interact. energy: -0.565 local terms energy: -204.757107 where: bonds (distance) C4'-P energy: -36.638 bonds (distance) P-C4' energy: -38.459 flat angles C4'-P-C4' energy: -43.424 flat angles P-C4'-P energy: -35.447 tors. eta vs tors. theta energy: -50.789 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -1088.845743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.845743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.845743 (E_RNA) where: Base-Base interactions energy: -660.166 where: short stacking energy: -289.823 Base-Backbone interact. energy: -0.147 local terms energy: -293.532556 where: bonds (distance) C4'-P energy: -49.092 bonds (distance) P-C4' energy: -53.038 flat angles C4'-P-C4' energy: -64.706 flat angles P-C4'-P energy: -43.563 tors. eta vs tors. theta energy: -83.134 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -1089.946844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.946844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.146844 (E_RNA) where: Base-Base interactions energy: -666.624 where: short stacking energy: -266.606 Base-Backbone interact. energy: -0.009 local terms energy: -286.513767 where: bonds (distance) C4'-P energy: -46.137 bonds (distance) P-C4' energy: -55.074 flat angles C4'-P-C4' energy: -60.580 flat angles P-C4'-P energy: -38.273 tors. eta vs tors. theta energy: -86.450 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -1051.660990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.660990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.460990 (E_RNA) where: Base-Base interactions energy: -638.628 where: short stacking energy: -291.366 Base-Backbone interact. energy: -0.113 local terms energy: -279.719957 where: bonds (distance) C4'-P energy: -46.620 bonds (distance) P-C4' energy: -48.439 flat angles C4'-P-C4' energy: -57.121 flat angles P-C4'-P energy: -40.825 tors. eta vs tors. theta energy: -86.715 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -1005.295256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.295256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.295256 (E_RNA) where: Base-Base interactions energy: -604.948 where: short stacking energy: -256.763 Base-Backbone interact. energy: -0.023 local terms energy: -265.324354 where: bonds (distance) C4'-P energy: -43.096 bonds (distance) P-C4' energy: -42.841 flat angles C4'-P-C4' energy: -64.147 flat angles P-C4'-P energy: -45.262 tors. eta vs tors. theta energy: -69.978 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -989.301866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.301866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.501866 (E_RNA) where: Base-Base interactions energy: -599.576 where: short stacking energy: -248.016 Base-Backbone interact. energy: -1.118 local terms energy: -251.807264 where: bonds (distance) C4'-P energy: -43.087 bonds (distance) P-C4' energy: -48.495 flat angles C4'-P-C4' energy: -57.120 flat angles P-C4'-P energy: -36.099 tors. eta vs tors. theta energy: -67.006 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -918.364820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.364820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.364820 (E_RNA) where: Base-Base interactions energy: -537.240 where: short stacking energy: -222.655 Base-Backbone interact. energy: 1.884 local terms energy: -248.008335 where: bonds (distance) C4'-P energy: -49.573 bonds (distance) P-C4' energy: -43.538 flat angles C4'-P-C4' energy: -55.050 flat angles P-C4'-P energy: -39.138 tors. eta vs tors. theta energy: -60.709 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -853.810929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.810929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.810929 (E_RNA) where: Base-Base interactions energy: -489.912 where: short stacking energy: -211.243 Base-Backbone interact. energy: -0.811 local terms energy: -228.088230 where: bonds (distance) C4'-P energy: -43.995 bonds (distance) P-C4' energy: -43.115 flat angles C4'-P-C4' energy: -51.040 flat angles P-C4'-P energy: -27.904 tors. eta vs tors. theta energy: -62.034 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -837.158871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.158871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.158871 (E_RNA) where: Base-Base interactions energy: -474.699 where: short stacking energy: -203.226 Base-Backbone interact. energy: 0.291 local terms energy: -227.750443 where: bonds (distance) C4'-P energy: -42.594 bonds (distance) P-C4' energy: -46.356 flat angles C4'-P-C4' energy: -54.275 flat angles P-C4'-P energy: -29.340 tors. eta vs tors. theta energy: -55.187 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -802.947181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.947181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.347181 (E_RNA) where: Base-Base interactions energy: -460.681 where: short stacking energy: -190.337 Base-Backbone interact. energy: -0.899 local terms energy: -211.767156 where: bonds (distance) C4'-P energy: -38.346 bonds (distance) P-C4' energy: -41.120 flat angles C4'-P-C4' energy: -51.744 flat angles P-C4'-P energy: -33.131 tors. eta vs tors. theta energy: -47.427 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -794.831620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.831620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.231620 (E_RNA) where: Base-Base interactions energy: -469.200 where: short stacking energy: -202.473 Base-Backbone interact. energy: -0.586 local terms energy: -195.445306 where: bonds (distance) C4'-P energy: -24.717 bonds (distance) P-C4' energy: -43.305 flat angles C4'-P-C4' energy: -43.170 flat angles P-C4'-P energy: -32.268 tors. eta vs tors. theta energy: -51.985 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -1090.126283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.126283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.326283 (E_RNA) where: Base-Base interactions energy: -652.150 where: short stacking energy: -287.392 Base-Backbone interact. energy: 0.704 local terms energy: -301.880780 where: bonds (distance) C4'-P energy: -58.683 bonds (distance) P-C4' energy: -63.083 flat angles C4'-P-C4' energy: -58.128 flat angles P-C4'-P energy: -37.006 tors. eta vs tors. theta energy: -84.981 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -1080.635526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.635526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.635526 (E_RNA) where: Base-Base interactions energy: -663.461 where: short stacking energy: -283.827 Base-Backbone interact. energy: -0.489 local terms energy: -281.684811 where: bonds (distance) C4'-P energy: -49.144 bonds (distance) P-C4' energy: -52.417 flat angles C4'-P-C4' energy: -58.733 flat angles P-C4'-P energy: -41.436 tors. eta vs tors. theta energy: -79.955 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -1043.045403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.045403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.045403 (E_RNA) where: Base-Base interactions energy: -640.837 where: short stacking energy: -263.387 Base-Backbone interact. energy: -0.753 local terms energy: -266.455767 where: bonds (distance) C4'-P energy: -40.813 bonds (distance) P-C4' energy: -53.773 flat angles C4'-P-C4' energy: -60.988 flat angles P-C4'-P energy: -39.076 tors. eta vs tors. theta energy: -71.805 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -1036.419091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.419091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.619091 (E_RNA) where: Base-Base interactions energy: -614.020 where: short stacking energy: -265.657 Base-Backbone interact. energy: 0.043 local terms energy: -285.642725 where: bonds (distance) C4'-P energy: -57.618 bonds (distance) P-C4' energy: -49.454 flat angles C4'-P-C4' energy: -62.703 flat angles P-C4'-P energy: -37.317 tors. eta vs tors. theta energy: -78.551 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -1004.675623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.675623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.875623 (E_RNA) where: Base-Base interactions energy: -616.520 where: short stacking energy: -249.767 Base-Backbone interact. energy: -0.691 local terms energy: -250.665017 where: bonds (distance) C4'-P energy: -47.394 bonds (distance) P-C4' energy: -38.123 flat angles C4'-P-C4' energy: -52.373 flat angles P-C4'-P energy: -39.409 tors. eta vs tors. theta energy: -73.365 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -936.179383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.179383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.379383 (E_RNA) where: Base-Base interactions energy: -552.778 where: short stacking energy: -240.617 Base-Backbone interact. energy: -0.122 local terms energy: -246.479304 where: bonds (distance) C4'-P energy: -49.221 bonds (distance) P-C4' energy: -39.402 flat angles C4'-P-C4' energy: -53.804 flat angles P-C4'-P energy: -35.017 tors. eta vs tors. theta energy: -69.035 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -855.444915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.444915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.644915 (E_RNA) where: Base-Base interactions energy: -469.908 where: short stacking energy: -205.718 Base-Backbone interact. energy: -0.384 local terms energy: -248.353037 where: bonds (distance) C4'-P energy: -44.339 bonds (distance) P-C4' energy: -53.247 flat angles C4'-P-C4' energy: -51.307 flat angles P-C4'-P energy: -37.692 tors. eta vs tors. theta energy: -61.768 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -816.108241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.108241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.108241 (E_RNA) where: Base-Base interactions energy: -472.107 where: short stacking energy: -207.591 Base-Backbone interact. energy: 3.355 local terms energy: -212.356770 where: bonds (distance) C4'-P energy: -38.249 bonds (distance) P-C4' energy: -39.682 flat angles C4'-P-C4' energy: -57.888 flat angles P-C4'-P energy: -30.735 tors. eta vs tors. theta energy: -45.803 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -796.614423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.614423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.614423 (E_RNA) where: Base-Base interactions energy: -444.281 where: short stacking energy: -182.420 Base-Backbone interact. energy: -0.402 local terms energy: -216.931630 where: bonds (distance) C4'-P energy: -50.233 bonds (distance) P-C4' energy: -35.800 flat angles C4'-P-C4' energy: -57.916 flat angles P-C4'-P energy: -32.862 tors. eta vs tors. theta energy: -40.120 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -742.537063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.537063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.337063 (E_RNA) where: Base-Base interactions energy: -435.327 where: short stacking energy: -174.365 Base-Backbone interact. energy: 0.864 local terms energy: -174.874604 where: bonds (distance) C4'-P energy: -33.782 bonds (distance) P-C4' energy: -37.645 flat angles C4'-P-C4' energy: -44.640 flat angles P-C4'-P energy: -22.823 tors. eta vs tors. theta energy: -35.984 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -1093.104666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.104666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.304666 (E_RNA) where: Base-Base interactions energy: -650.560 where: short stacking energy: -282.191 Base-Backbone interact. energy: 1.346 local terms energy: -307.090698 where: bonds (distance) C4'-P energy: -55.485 bonds (distance) P-C4' energy: -59.519 flat angles C4'-P-C4' energy: -64.984 flat angles P-C4'-P energy: -37.999 tors. eta vs tors. theta energy: -89.103 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -1073.207770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.207770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.407770 (E_RNA) where: Base-Base interactions energy: -646.400 where: short stacking energy: -279.475 Base-Backbone interact. energy: -0.195 local terms energy: -289.812535 where: bonds (distance) C4'-P energy: -45.228 bonds (distance) P-C4' energy: -47.512 flat angles C4'-P-C4' energy: -63.530 flat angles P-C4'-P energy: -44.728 tors. eta vs tors. theta energy: -88.815 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -1031.807599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.807599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.607599 (E_RNA) where: Base-Base interactions energy: -618.368 where: short stacking energy: -264.529 Base-Backbone interact. energy: 0.017 local terms energy: -280.256786 where: bonds (distance) C4'-P energy: -58.014 bonds (distance) P-C4' energy: -49.050 flat angles C4'-P-C4' energy: -52.586 flat angles P-C4'-P energy: -40.852 tors. eta vs tors. theta energy: -79.756 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -1037.824093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.824093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.824093 (E_RNA) where: Base-Base interactions energy: -622.044 where: short stacking energy: -266.226 Base-Backbone interact. energy: -0.669 local terms energy: -280.111677 where: bonds (distance) C4'-P energy: -54.855 bonds (distance) P-C4' energy: -50.689 flat angles C4'-P-C4' energy: -56.212 flat angles P-C4'-P energy: -44.121 tors. eta vs tors. theta energy: -74.234 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -1021.783930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.783930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.583930 (E_RNA) where: Base-Base interactions energy: -618.506 where: short stacking energy: -268.331 Base-Backbone interact. energy: -0.507 local terms energy: -269.571456 where: bonds (distance) C4'-P energy: -48.525 bonds (distance) P-C4' energy: -46.793 flat angles C4'-P-C4' energy: -56.434 flat angles P-C4'-P energy: -35.364 tors. eta vs tors. theta energy: -82.455 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -931.166791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.166791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.766791 (E_RNA) where: Base-Base interactions energy: -553.446 where: short stacking energy: -234.901 Base-Backbone interact. energy: 0.044 local terms energy: -246.364927 where: bonds (distance) C4'-P energy: -39.010 bonds (distance) P-C4' energy: -45.643 flat angles C4'-P-C4' energy: -56.981 flat angles P-C4'-P energy: -37.307 tors. eta vs tors. theta energy: -67.424 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -885.118839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.118839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.318839 (E_RNA) where: Base-Base interactions energy: -512.001 where: short stacking energy: -243.401 Base-Backbone interact. energy: 0.890 local terms energy: -237.208536 where: bonds (distance) C4'-P energy: -39.119 bonds (distance) P-C4' energy: -46.630 flat angles C4'-P-C4' energy: -49.616 flat angles P-C4'-P energy: -32.266 tors. eta vs tors. theta energy: -69.577 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -852.869923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.869923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.469923 (E_RNA) where: Base-Base interactions energy: -481.982 where: short stacking energy: -214.363 Base-Backbone interact. energy: -0.171 local terms energy: -239.317509 where: bonds (distance) C4'-P energy: -50.162 bonds (distance) P-C4' energy: -47.574 flat angles C4'-P-C4' energy: -47.954 flat angles P-C4'-P energy: -33.086 tors. eta vs tors. theta energy: -60.541 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -810.373353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.373353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.373353 (E_RNA) where: Base-Base interactions energy: -453.523 where: short stacking energy: -191.436 Base-Backbone interact. energy: 1.048 local terms energy: -222.898271 where: bonds (distance) C4'-P energy: -52.769 bonds (distance) P-C4' energy: -38.467 flat angles C4'-P-C4' energy: -47.237 flat angles P-C4'-P energy: -22.889 tors. eta vs tors. theta energy: -61.536 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -765.212458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.212458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.812458 (E_RNA) where: Base-Base interactions energy: -431.078 where: short stacking energy: -184.305 Base-Backbone interact. energy: -0.855 local terms energy: -201.879130 where: bonds (distance) C4'-P energy: -35.066 bonds (distance) P-C4' energy: -46.787 flat angles C4'-P-C4' energy: -46.206 flat angles P-C4'-P energy: -31.652 tors. eta vs tors. theta energy: -42.168 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -1088.560857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.560857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.760857 (E_RNA) where: Base-Base interactions energy: -667.382 where: short stacking energy: -275.593 Base-Backbone interact. energy: -0.819 local terms energy: -283.559935 where: bonds (distance) C4'-P energy: -52.661 bonds (distance) P-C4' energy: -49.734 flat angles C4'-P-C4' energy: -58.675 flat angles P-C4'-P energy: -42.143 tors. eta vs tors. theta energy: -80.347 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -1073.889634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.889634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.089634 (E_RNA) where: Base-Base interactions energy: -654.979 where: short stacking energy: -292.962 Base-Backbone interact. energy: -1.144 local terms energy: -280.967578 where: bonds (distance) C4'-P energy: -47.351 bonds (distance) P-C4' energy: -47.507 flat angles C4'-P-C4' energy: -65.442 flat angles P-C4'-P energy: -39.970 tors. eta vs tors. theta energy: -80.697 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -1081.572937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.572937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.772937 (E_RNA) where: Base-Base interactions energy: -676.512 where: short stacking energy: -273.838 Base-Backbone interact. energy: 0.306 local terms energy: -268.567573 where: bonds (distance) C4'-P energy: -49.203 bonds (distance) P-C4' energy: -49.729 flat angles C4'-P-C4' energy: -55.701 flat angles P-C4'-P energy: -34.919 tors. eta vs tors. theta energy: -79.016 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -998.575191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.575191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.375191 (E_RNA) where: Base-Base interactions energy: -616.789 where: short stacking energy: -247.293 Base-Backbone interact. energy: -0.890 local terms energy: -247.695920 where: bonds (distance) C4'-P energy: -41.803 bonds (distance) P-C4' energy: -45.099 flat angles C4'-P-C4' energy: -49.712 flat angles P-C4'-P energy: -40.201 tors. eta vs tors. theta energy: -70.881 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -1027.921769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.921769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.521769 (E_RNA) where: Base-Base interactions energy: -625.768 where: short stacking energy: -261.536 Base-Backbone interact. energy: -0.236 local terms energy: -270.517662 where: bonds (distance) C4'-P energy: -47.135 bonds (distance) P-C4' energy: -58.851 flat angles C4'-P-C4' energy: -53.362 flat angles P-C4'-P energy: -31.105 tors. eta vs tors. theta energy: -80.066 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -988.093673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.093673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.893673 (E_RNA) where: Base-Base interactions energy: -588.607 where: short stacking energy: -249.637 Base-Backbone interact. energy: -0.325 local terms energy: -265.962111 where: bonds (distance) C4'-P energy: -36.867 bonds (distance) P-C4' energy: -51.941 flat angles C4'-P-C4' energy: -62.515 flat angles P-C4'-P energy: -44.450 tors. eta vs tors. theta energy: -70.189 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -860.772043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.772043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.572043 (E_RNA) where: Base-Base interactions energy: -484.961 where: short stacking energy: -215.379 Base-Backbone interact. energy: -0.494 local terms energy: -242.116762 where: bonds (distance) C4'-P energy: -42.871 bonds (distance) P-C4' energy: -46.896 flat angles C4'-P-C4' energy: -53.262 flat angles P-C4'-P energy: -34.998 tors. eta vs tors. theta energy: -64.089 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -835.879974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.879974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.879974 (E_RNA) where: Base-Base interactions energy: -463.794 where: short stacking energy: -209.421 Base-Backbone interact. energy: 1.268 local terms energy: -238.354286 where: bonds (distance) C4'-P energy: -45.199 bonds (distance) P-C4' energy: -42.760 flat angles C4'-P-C4' energy: -53.760 flat angles P-C4'-P energy: -38.020 tors. eta vs tors. theta energy: -58.615 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -799.327582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.327582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.327582 (E_RNA) where: Base-Base interactions energy: -458.565 where: short stacking energy: -196.606 Base-Backbone interact. energy: -0.550 local terms energy: -205.212831 where: bonds (distance) C4'-P energy: -43.222 bonds (distance) P-C4' energy: -43.626 flat angles C4'-P-C4' energy: -39.171 flat angles P-C4'-P energy: -29.236 tors. eta vs tors. theta energy: -49.957 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -774.502309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.502309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.502309 (E_RNA) where: Base-Base interactions energy: -442.740 where: short stacking energy: -173.874 Base-Backbone interact. energy: 0.359 local terms energy: -197.121229 where: bonds (distance) C4'-P energy: -43.847 bonds (distance) P-C4' energy: -44.681 flat angles C4'-P-C4' energy: -35.528 flat angles P-C4'-P energy: -34.445 tors. eta vs tors. theta energy: -38.621 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -1098.910040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.910040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.710040 (E_RNA) where: Base-Base interactions energy: -690.210 where: short stacking energy: -278.377 Base-Backbone interact. energy: -0.453 local terms energy: -275.047094 where: bonds (distance) C4'-P energy: -50.433 bonds (distance) P-C4' energy: -47.101 flat angles C4'-P-C4' energy: -52.216 flat angles P-C4'-P energy: -43.905 tors. eta vs tors. theta energy: -81.393 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -1067.079104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.079104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.279104 (E_RNA) where: Base-Base interactions energy: -654.070 where: short stacking energy: -292.628 Base-Backbone interact. energy: -0.556 local terms energy: -275.652924 where: bonds (distance) C4'-P energy: -44.827 bonds (distance) P-C4' energy: -43.720 flat angles C4'-P-C4' energy: -61.714 flat angles P-C4'-P energy: -44.041 tors. eta vs tors. theta energy: -81.351 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -1066.509117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.509117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.709117 (E_RNA) where: Base-Base interactions energy: -658.716 where: short stacking energy: -272.859 Base-Backbone interact. energy: -0.722 local terms energy: -270.271611 where: bonds (distance) C4'-P energy: -45.495 bonds (distance) P-C4' energy: -50.288 flat angles C4'-P-C4' energy: -52.483 flat angles P-C4'-P energy: -44.196 tors. eta vs tors. theta energy: -77.810 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -1047.578999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.578999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.578999 (E_RNA) where: Base-Base interactions energy: -644.134 where: short stacking energy: -260.516 Base-Backbone interact. energy: 0.062 local terms energy: -268.506393 where: bonds (distance) C4'-P energy: -46.857 bonds (distance) P-C4' energy: -50.163 flat angles C4'-P-C4' energy: -56.749 flat angles P-C4'-P energy: -41.290 tors. eta vs tors. theta energy: -73.448 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -971.750268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.750268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.750268 (E_RNA) where: Base-Base interactions energy: -583.715 where: short stacking energy: -251.422 Base-Backbone interact. energy: -0.350 local terms energy: -252.685389 where: bonds (distance) C4'-P energy: -50.839 bonds (distance) P-C4' energy: -43.405 flat angles C4'-P-C4' energy: -52.981 flat angles P-C4'-P energy: -35.327 tors. eta vs tors. theta energy: -70.133 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -988.322700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.322700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.322700 (E_RNA) where: Base-Base interactions energy: -615.755 where: short stacking energy: -255.055 Base-Backbone interact. energy: 0.514 local terms energy: -238.081877 where: bonds (distance) C4'-P energy: -47.790 bonds (distance) P-C4' energy: -36.610 flat angles C4'-P-C4' energy: -53.929 flat angles P-C4'-P energy: -24.722 tors. eta vs tors. theta energy: -75.031 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -845.508652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.508652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.308652 (E_RNA) where: Base-Base interactions energy: -486.638 where: short stacking energy: -207.951 Base-Backbone interact. energy: -0.255 local terms energy: -225.415385 where: bonds (distance) C4'-P energy: -45.613 bonds (distance) P-C4' energy: -43.998 flat angles C4'-P-C4' energy: -46.145 flat angles P-C4'-P energy: -35.636 tors. eta vs tors. theta energy: -54.024 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -836.396690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.396690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.996690 (E_RNA) where: Base-Base interactions energy: -479.711 where: short stacking energy: -192.650 Base-Backbone interact. energy: 0.382 local terms energy: -225.667026 where: bonds (distance) C4'-P energy: -37.234 bonds (distance) P-C4' energy: -43.877 flat angles C4'-P-C4' energy: -50.860 flat angles P-C4'-P energy: -33.657 tors. eta vs tors. theta energy: -60.040 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -806.148518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.148518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.748518 (E_RNA) where: Base-Base interactions energy: -463.960 where: short stacking energy: -197.823 Base-Backbone interact. energy: 1.275 local terms energy: -212.064013 where: bonds (distance) C4'-P energy: -44.660 bonds (distance) P-C4' energy: -48.448 flat angles C4'-P-C4' energy: -37.272 flat angles P-C4'-P energy: -31.102 tors. eta vs tors. theta energy: -50.581 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -770.419058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.419058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.019058 (E_RNA) where: Base-Base interactions energy: -435.996 where: short stacking energy: -175.582 Base-Backbone interact. energy: 1.637 local terms energy: -204.660513 where: bonds (distance) C4'-P energy: -36.508 bonds (distance) P-C4' energy: -46.251 flat angles C4'-P-C4' energy: -35.784 flat angles P-C4'-P energy: -37.692 tors. eta vs tors. theta energy: -48.425 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -1085.809250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.809250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.009250 (E_RNA) where: Base-Base interactions energy: -651.276 where: short stacking energy: -278.511 Base-Backbone interact. energy: -1.193 local terms energy: -296.541048 where: bonds (distance) C4'-P energy: -52.609 bonds (distance) P-C4' energy: -57.441 flat angles C4'-P-C4' energy: -61.872 flat angles P-C4'-P energy: -42.444 tors. eta vs tors. theta energy: -82.175 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -1098.428753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.428753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.628753 (E_RNA) where: Base-Base interactions energy: -680.473 where: short stacking energy: -284.664 Base-Backbone interact. energy: -0.384 local terms energy: -280.772427 where: bonds (distance) C4'-P energy: -44.450 bonds (distance) P-C4' energy: -51.097 flat angles C4'-P-C4' energy: -55.146 flat angles P-C4'-P energy: -46.673 tors. eta vs tors. theta energy: -83.407 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -1046.639213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.639213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.639213 (E_RNA) where: Base-Base interactions energy: -638.667 where: short stacking energy: -268.684 Base-Backbone interact. energy: -0.729 local terms energy: -272.242831 where: bonds (distance) C4'-P energy: -46.442 bonds (distance) P-C4' energy: -48.920 flat angles C4'-P-C4' energy: -53.515 flat angles P-C4'-P energy: -45.709 tors. eta vs tors. theta energy: -77.657 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -1033.469877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.469877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.469877 (E_RNA) where: Base-Base interactions energy: -625.707 where: short stacking energy: -272.880 Base-Backbone interact. energy: -0.358 local terms energy: -272.405605 where: bonds (distance) C4'-P energy: -49.565 bonds (distance) P-C4' energy: -46.535 flat angles C4'-P-C4' energy: -57.583 flat angles P-C4'-P energy: -39.708 tors. eta vs tors. theta energy: -79.014 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -1006.650854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.650854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.650854 (E_RNA) where: Base-Base interactions energy: -616.295 where: short stacking energy: -259.557 Base-Backbone interact. energy: -0.368 local terms energy: -254.987496 where: bonds (distance) C4'-P energy: -41.182 bonds (distance) P-C4' energy: -42.755 flat angles C4'-P-C4' energy: -52.128 flat angles P-C4'-P energy: -41.808 tors. eta vs tors. theta energy: -77.116 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -954.748894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.748894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.548894 (E_RNA) where: Base-Base interactions energy: -571.171 where: short stacking energy: -237.729 Base-Backbone interact. energy: 1.434 local terms energy: -251.811987 where: bonds (distance) C4'-P energy: -45.901 bonds (distance) P-C4' energy: -49.019 flat angles C4'-P-C4' energy: -46.337 flat angles P-C4'-P energy: -37.138 tors. eta vs tors. theta energy: -73.417 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -835.232751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.232751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.232751 (E_RNA) where: Base-Base interactions energy: -497.571 where: short stacking energy: -202.844 Base-Backbone interact. energy: -0.589 local terms energy: -211.073328 where: bonds (distance) C4'-P energy: -36.462 bonds (distance) P-C4' energy: -42.102 flat angles C4'-P-C4' energy: -45.304 flat angles P-C4'-P energy: -32.778 tors. eta vs tors. theta energy: -54.427 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -819.236447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.236447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.236447 (E_RNA) where: Base-Base interactions energy: -452.612 where: short stacking energy: -195.058 Base-Backbone interact. energy: -1.836 local terms energy: -229.788919 where: bonds (distance) C4'-P energy: -53.731 bonds (distance) P-C4' energy: -47.842 flat angles C4'-P-C4' energy: -48.602 flat angles P-C4'-P energy: -27.225 tors. eta vs tors. theta energy: -52.390 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -805.644965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.644965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.244965 (E_RNA) where: Base-Base interactions energy: -456.944 where: short stacking energy: -191.662 Base-Backbone interact. energy: 0.515 local terms energy: -217.816024 where: bonds (distance) C4'-P energy: -54.104 bonds (distance) P-C4' energy: -51.614 flat angles C4'-P-C4' energy: -46.372 flat angles P-C4'-P energy: -18.893 tors. eta vs tors. theta energy: -46.832 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -753.106037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.106037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.106037 (E_RNA) where: Base-Base interactions energy: -410.536 where: short stacking energy: -169.337 Base-Backbone interact. energy: 0.766 local terms energy: -208.335531 where: bonds (distance) C4'-P energy: -46.710 bonds (distance) P-C4' energy: -52.311 flat angles C4'-P-C4' energy: -47.991 flat angles P-C4'-P energy: -26.143 tors. eta vs tors. theta energy: -35.181 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -1099.480762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.480762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.480762 (E_RNA) where: Base-Base interactions energy: -660.473 where: short stacking energy: -288.020 Base-Backbone interact. energy: -0.122 local terms energy: -303.885769 where: bonds (distance) C4'-P energy: -55.095 bonds (distance) P-C4' energy: -60.627 flat angles C4'-P-C4' energy: -60.939 flat angles P-C4'-P energy: -45.109 tors. eta vs tors. theta energy: -82.116 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -1085.374099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.374099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.174099 (E_RNA) where: Base-Base interactions energy: -687.329 where: short stacking energy: -286.977 Base-Backbone interact. energy: -0.341 local terms energy: -264.503445 where: bonds (distance) C4'-P energy: -48.439 bonds (distance) P-C4' energy: -38.301 flat angles C4'-P-C4' energy: -54.097 flat angles P-C4'-P energy: -46.020 tors. eta vs tors. theta energy: -77.646 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -1056.157495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.157495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.157495 (E_RNA) where: Base-Base interactions energy: -654.940 where: short stacking energy: -277.603 Base-Backbone interact. energy: -0.201 local terms energy: -266.016432 where: bonds (distance) C4'-P energy: -48.076 bonds (distance) P-C4' energy: -47.076 flat angles C4'-P-C4' energy: -57.242 flat angles P-C4'-P energy: -36.878 tors. eta vs tors. theta energy: -76.745 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -1030.917932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.917932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.117932 (E_RNA) where: Base-Base interactions energy: -622.230 where: short stacking energy: -259.302 Base-Backbone interact. energy: -0.423 local terms energy: -271.465571 where: bonds (distance) C4'-P energy: -42.230 bonds (distance) P-C4' energy: -52.226 flat angles C4'-P-C4' energy: -53.800 flat angles P-C4'-P energy: -44.401 tors. eta vs tors. theta energy: -78.809 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -1012.856237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.856237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.856237 (E_RNA) where: Base-Base interactions energy: -638.084 where: short stacking energy: -274.960 Base-Backbone interact. energy: 0.266 local terms energy: -240.039071 where: bonds (distance) C4'-P energy: -40.783 bonds (distance) P-C4' energy: -56.399 flat angles C4'-P-C4' energy: -39.388 flat angles P-C4'-P energy: -29.814 tors. eta vs tors. theta energy: -73.656 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -956.740374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.740374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.740374 (E_RNA) where: Base-Base interactions energy: -586.506 where: short stacking energy: -246.516 Base-Backbone interact. energy: 0.198 local terms energy: -235.432201 where: bonds (distance) C4'-P energy: -32.769 bonds (distance) P-C4' energy: -51.594 flat angles C4'-P-C4' energy: -45.752 flat angles P-C4'-P energy: -35.756 tors. eta vs tors. theta energy: -69.562 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -846.373537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.373537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.573537 (E_RNA) where: Base-Base interactions energy: -487.370 where: short stacking energy: -215.357 Base-Backbone interact. energy: -0.312 local terms energy: -221.891442 where: bonds (distance) C4'-P energy: -39.682 bonds (distance) P-C4' energy: -50.752 flat angles C4'-P-C4' energy: -39.108 flat angles P-C4'-P energy: -33.413 tors. eta vs tors. theta energy: -58.937 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -815.333722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.333722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.133722 (E_RNA) where: Base-Base interactions energy: -450.786 where: short stacking energy: -187.357 Base-Backbone interact. energy: 0.642 local terms energy: -231.989909 where: bonds (distance) C4'-P energy: -48.703 bonds (distance) P-C4' energy: -48.679 flat angles C4'-P-C4' energy: -50.074 flat angles P-C4'-P energy: -26.132 tors. eta vs tors. theta energy: -58.401 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -838.419585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.419585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.419585 (E_RNA) where: Base-Base interactions energy: -476.023 where: short stacking energy: -211.414 Base-Backbone interact. energy: -0.710 local terms energy: -226.685923 where: bonds (distance) C4'-P energy: -51.095 bonds (distance) P-C4' energy: -45.221 flat angles C4'-P-C4' energy: -49.304 flat angles P-C4'-P energy: -28.047 tors. eta vs tors. theta energy: -53.018 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -757.138592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.138592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.338592 (E_RNA) where: Base-Base interactions energy: -422.900 where: short stacking energy: -174.560 Base-Backbone interact. energy: 0.669 local terms energy: -198.108300 where: bonds (distance) C4'-P energy: -46.484 bonds (distance) P-C4' energy: -34.487 flat angles C4'-P-C4' energy: -43.867 flat angles P-C4'-P energy: -31.420 tors. eta vs tors. theta energy: -41.851 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -1105.665784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.665784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.865784 (E_RNA) where: Base-Base interactions energy: -669.657 where: short stacking energy: -289.884 Base-Backbone interact. energy: -0.948 local terms energy: -298.260339 where: bonds (distance) C4'-P energy: -54.133 bonds (distance) P-C4' energy: -53.353 flat angles C4'-P-C4' energy: -57.443 flat angles P-C4'-P energy: -42.010 tors. eta vs tors. theta energy: -91.321 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -1072.107036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.107036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.107036 (E_RNA) where: Base-Base interactions energy: -645.245 where: short stacking energy: -279.717 Base-Backbone interact. energy: -0.318 local terms energy: -291.544400 where: bonds (distance) C4'-P energy: -52.467 bonds (distance) P-C4' energy: -48.338 flat angles C4'-P-C4' energy: -57.997 flat angles P-C4'-P energy: -46.378 tors. eta vs tors. theta energy: -86.364 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -1068.530110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.530110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.530110 (E_RNA) where: Base-Base interactions energy: -658.916 where: short stacking energy: -276.469 Base-Backbone interact. energy: 1.088 local terms energy: -275.702827 where: bonds (distance) C4'-P energy: -42.482 bonds (distance) P-C4' energy: -51.550 flat angles C4'-P-C4' energy: -56.661 flat angles P-C4'-P energy: -43.291 tors. eta vs tors. theta energy: -81.720 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -1023.275196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.275196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.475196 (E_RNA) where: Base-Base interactions energy: -630.829 where: short stacking energy: -259.103 Base-Backbone interact. energy: 0.215 local terms energy: -255.861493 where: bonds (distance) C4'-P energy: -35.087 bonds (distance) P-C4' energy: -45.379 flat angles C4'-P-C4' energy: -56.457 flat angles P-C4'-P energy: -46.447 tors. eta vs tors. theta energy: -72.491 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -992.635129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.635129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.435129 (E_RNA) where: Base-Base interactions energy: -609.020 where: short stacking energy: -265.572 Base-Backbone interact. energy: 0.158 local terms energy: -250.573341 where: bonds (distance) C4'-P energy: -36.126 bonds (distance) P-C4' energy: -50.192 flat angles C4'-P-C4' energy: -54.222 flat angles P-C4'-P energy: -34.420 tors. eta vs tors. theta energy: -75.613 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -1001.527181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.527181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.527181 (E_RNA) where: Base-Base interactions energy: -613.620 where: short stacking energy: -257.283 Base-Backbone interact. energy: -1.007 local terms energy: -251.900504 where: bonds (distance) C4'-P energy: -39.351 bonds (distance) P-C4' energy: -43.135 flat angles C4'-P-C4' energy: -51.387 flat angles P-C4'-P energy: -41.303 tors. eta vs tors. theta energy: -76.725 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -830.073161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.073161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.073161 (E_RNA) where: Base-Base interactions energy: -475.959 where: short stacking energy: -201.492 Base-Backbone interact. energy: -0.227 local terms energy: -218.887824 where: bonds (distance) C4'-P energy: -53.124 bonds (distance) P-C4' energy: -36.637 flat angles C4'-P-C4' energy: -52.882 flat angles P-C4'-P energy: -23.534 tors. eta vs tors. theta energy: -52.712 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -836.097461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.097461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.897461 (E_RNA) where: Base-Base interactions energy: -481.279 where: short stacking energy: -203.563 Base-Backbone interact. energy: -0.073 local terms energy: -221.544813 where: bonds (distance) C4'-P energy: -35.218 bonds (distance) P-C4' energy: -44.040 flat angles C4'-P-C4' energy: -46.800 flat angles P-C4'-P energy: -33.940 tors. eta vs tors. theta energy: -61.547 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -798.403645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.403645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.203645 (E_RNA) where: Base-Base interactions energy: -460.519 where: short stacking energy: -199.870 Base-Backbone interact. energy: -1.227 local terms energy: -203.457580 where: bonds (distance) C4'-P energy: -30.220 bonds (distance) P-C4' energy: -40.933 flat angles C4'-P-C4' energy: -49.448 flat angles P-C4'-P energy: -31.539 tors. eta vs tors. theta energy: -51.317 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -759.874874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.874874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.874874 (E_RNA) where: Base-Base interactions energy: -420.329 where: short stacking energy: -180.868 Base-Backbone interact. energy: 5.526 local terms energy: -210.072477 where: bonds (distance) C4'-P energy: -43.919 bonds (distance) P-C4' energy: -34.790 flat angles C4'-P-C4' energy: -45.673 flat angles P-C4'-P energy: -41.907 tors. eta vs tors. theta energy: -43.784 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -1102.474981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.474981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.674981 (E_RNA) where: Base-Base interactions energy: -668.820 where: short stacking energy: -296.514 Base-Backbone interact. energy: -0.610 local terms energy: -296.245094 where: bonds (distance) C4'-P energy: -53.881 bonds (distance) P-C4' energy: -53.338 flat angles C4'-P-C4' energy: -58.409 flat angles P-C4'-P energy: -46.473 tors. eta vs tors. theta energy: -84.145 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -1075.071043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.071043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.271043 (E_RNA) where: Base-Base interactions energy: -658.854 where: short stacking energy: -279.345 Base-Backbone interact. energy: 2.682 local terms energy: -282.099282 where: bonds (distance) C4'-P energy: -44.122 bonds (distance) P-C4' energy: -58.239 flat angles C4'-P-C4' energy: -53.392 flat angles P-C4'-P energy: -42.936 tors. eta vs tors. theta energy: -83.410 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -1066.321139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.321139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.521139 (E_RNA) where: Base-Base interactions energy: -652.897 where: short stacking energy: -263.808 Base-Backbone interact. energy: -0.633 local terms energy: -275.991100 where: bonds (distance) C4'-P energy: -52.324 bonds (distance) P-C4' energy: -50.123 flat angles C4'-P-C4' energy: -58.089 flat angles P-C4'-P energy: -39.771 tors. eta vs tors. theta energy: -75.684 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -1024.965680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.965680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.165680 (E_RNA) where: Base-Base interactions energy: -627.043 where: short stacking energy: -267.256 Base-Backbone interact. energy: -0.553 local terms energy: -260.569124 where: bonds (distance) C4'-P energy: -34.381 bonds (distance) P-C4' energy: -50.314 flat angles C4'-P-C4' energy: -50.098 flat angles P-C4'-P energy: -46.415 tors. eta vs tors. theta energy: -79.362 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -1017.024083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.024083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.824083 (E_RNA) where: Base-Base interactions energy: -608.896 where: short stacking energy: -264.565 Base-Backbone interact. energy: -1.104 local terms energy: -273.824236 where: bonds (distance) C4'-P energy: -51.605 bonds (distance) P-C4' energy: -43.611 flat angles C4'-P-C4' energy: -60.077 flat angles P-C4'-P energy: -44.925 tors. eta vs tors. theta energy: -73.606 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -987.744694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.744694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.944694 (E_RNA) where: Base-Base interactions energy: -585.460 where: short stacking energy: -246.065 Base-Backbone interact. energy: 3.105 local terms energy: -268.589375 where: bonds (distance) C4'-P energy: -38.172 bonds (distance) P-C4' energy: -54.450 flat angles C4'-P-C4' energy: -63.724 flat angles P-C4'-P energy: -39.829 tors. eta vs tors. theta energy: -72.414 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -822.959958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.959958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.959958 (E_RNA) where: Base-Base interactions energy: -456.527 where: short stacking energy: -200.124 Base-Backbone interact. energy: -0.675 local terms energy: -230.758098 where: bonds (distance) C4'-P energy: -43.541 bonds (distance) P-C4' energy: -44.713 flat angles C4'-P-C4' energy: -53.921 flat angles P-C4'-P energy: -34.277 tors. eta vs tors. theta energy: -54.307 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -841.159197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.159197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.159197 (E_RNA) where: Base-Base interactions energy: -475.452 where: short stacking energy: -206.545 Base-Backbone interact. energy: -0.258 local terms energy: -230.449419 where: bonds (distance) C4'-P energy: -23.697 bonds (distance) P-C4' energy: -45.500 flat angles C4'-P-C4' energy: -55.411 flat angles P-C4'-P energy: -41.186 tors. eta vs tors. theta energy: -64.656 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -811.496726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.496726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.496726 (E_RNA) where: Base-Base interactions energy: -457.898 where: short stacking energy: -202.583 Base-Backbone interact. energy: -0.921 local terms energy: -217.676840 where: bonds (distance) C4'-P energy: -36.980 bonds (distance) P-C4' energy: -47.461 flat angles C4'-P-C4' energy: -43.225 flat angles P-C4'-P energy: -32.211 tors. eta vs tors. theta energy: -57.799 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -781.111671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.111671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.111671 (E_RNA) where: Base-Base interactions energy: -428.019 where: short stacking energy: -191.514 Base-Backbone interact. energy: -0.795 local terms energy: -217.297892 where: bonds (distance) C4'-P energy: -35.196 bonds (distance) P-C4' energy: -44.410 flat angles C4'-P-C4' energy: -52.842 flat angles P-C4'-P energy: -33.891 tors. eta vs tors. theta energy: -50.959 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -1093.162800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.162800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.362800 (E_RNA) where: Base-Base interactions energy: -659.930 where: short stacking energy: -284.836 Base-Backbone interact. energy: 0.835 local terms energy: -297.268446 where: bonds (distance) C4'-P energy: -57.986 bonds (distance) P-C4' energy: -47.116 flat angles C4'-P-C4' energy: -61.213 flat angles P-C4'-P energy: -45.793 tors. eta vs tors. theta energy: -85.161 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -1071.341442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.341442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.541442 (E_RNA) where: Base-Base interactions energy: -671.757 where: short stacking energy: -273.870 Base-Backbone interact. energy: -0.069 local terms energy: -262.716294 where: bonds (distance) C4'-P energy: -44.764 bonds (distance) P-C4' energy: -53.642 flat angles C4'-P-C4' energy: -54.508 flat angles P-C4'-P energy: -34.367 tors. eta vs tors. theta energy: -75.435 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -1069.665315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.665315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.865315 (E_RNA) where: Base-Base interactions energy: -654.684 where: short stacking energy: -280.444 Base-Backbone interact. energy: -0.198 local terms energy: -277.983649 where: bonds (distance) C4'-P energy: -47.366 bonds (distance) P-C4' energy: -52.086 flat angles C4'-P-C4' energy: -58.133 flat angles P-C4'-P energy: -41.531 tors. eta vs tors. theta energy: -78.868 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -1029.817639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.817639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.017639 (E_RNA) where: Base-Base interactions energy: -618.472 where: short stacking energy: -260.241 Base-Backbone interact. energy: -0.428 local terms energy: -274.118088 where: bonds (distance) C4'-P energy: -46.566 bonds (distance) P-C4' energy: -56.873 flat angles C4'-P-C4' energy: -52.874 flat angles P-C4'-P energy: -35.875 tors. eta vs tors. theta energy: -81.930 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -1009.645294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.645294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.845294 (E_RNA) where: Base-Base interactions energy: -607.040 where: short stacking energy: -256.637 Base-Backbone interact. energy: -0.054 local terms energy: -265.751168 where: bonds (distance) C4'-P energy: -43.855 bonds (distance) P-C4' energy: -41.043 flat angles C4'-P-C4' energy: -58.084 flat angles P-C4'-P energy: -42.603 tors. eta vs tors. theta energy: -80.166 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -995.060156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.060156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.260157 (E_RNA) where: Base-Base interactions energy: -602.090 where: short stacking energy: -259.818 Base-Backbone interact. energy: -0.345 local terms energy: -255.824403 where: bonds (distance) C4'-P energy: -43.024 bonds (distance) P-C4' energy: -43.554 flat angles C4'-P-C4' energy: -55.364 flat angles P-C4'-P energy: -41.000 tors. eta vs tors. theta energy: -72.882 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -855.290816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.290816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.490816 (E_RNA) where: Base-Base interactions energy: -480.491 where: short stacking energy: -207.651 Base-Backbone interact. energy: -0.920 local terms energy: -237.079605 where: bonds (distance) C4'-P energy: -44.814 bonds (distance) P-C4' energy: -42.416 flat angles C4'-P-C4' energy: -57.491 flat angles P-C4'-P energy: -37.554 tors. eta vs tors. theta energy: -54.805 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -806.977197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.977197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.977197 (E_RNA) where: Base-Base interactions energy: -464.132 where: short stacking energy: -208.141 Base-Backbone interact. energy: 2.365 local terms energy: -210.210819 where: bonds (distance) C4'-P energy: -24.633 bonds (distance) P-C4' energy: -53.312 flat angles C4'-P-C4' energy: -56.554 flat angles P-C4'-P energy: -27.316 tors. eta vs tors. theta energy: -48.397 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -823.558359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.558359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.558359 (E_RNA) where: Base-Base interactions energy: -473.965 where: short stacking energy: -198.568 Base-Backbone interact. energy: -1.160 local terms energy: -213.433403 where: bonds (distance) C4'-P energy: -37.018 bonds (distance) P-C4' energy: -43.602 flat angles C4'-P-C4' energy: -49.140 flat angles P-C4'-P energy: -33.151 tors. eta vs tors. theta energy: -50.522 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -748.726364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.726364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.726364 (E_RNA) where: Base-Base interactions energy: -412.847 where: short stacking energy: -169.456 Base-Backbone interact. energy: -2.844 local terms energy: -198.035030 where: bonds (distance) C4'-P energy: -41.071 bonds (distance) P-C4' energy: -41.589 flat angles C4'-P-C4' energy: -43.165 flat angles P-C4'-P energy: -29.233 tors. eta vs tors. theta energy: -42.976 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -1096.616284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.616284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.416284 (E_RNA) where: Base-Base interactions energy: -670.852 where: short stacking energy: -290.663 Base-Backbone interact. energy: 0.079 local terms energy: -292.642847 where: bonds (distance) C4'-P energy: -56.879 bonds (distance) P-C4' energy: -46.800 flat angles C4'-P-C4' energy: -57.487 flat angles P-C4'-P energy: -45.882 tors. eta vs tors. theta energy: -85.595 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -1102.999364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.999364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.199364 (E_RNA) where: Base-Base interactions energy: -686.001 where: short stacking energy: -295.196 Base-Backbone interact. energy: -0.937 local terms energy: -279.261068 where: bonds (distance) C4'-P energy: -53.595 bonds (distance) P-C4' energy: -41.218 flat angles C4'-P-C4' energy: -59.045 flat angles P-C4'-P energy: -45.275 tors. eta vs tors. theta energy: -80.129 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -1048.972875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.972875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.172875 (E_RNA) where: Base-Base interactions energy: -625.730 where: short stacking energy: -274.316 Base-Backbone interact. energy: -0.462 local terms energy: -285.980975 where: bonds (distance) C4'-P energy: -52.139 bonds (distance) P-C4' energy: -54.430 flat angles C4'-P-C4' energy: -62.908 flat angles P-C4'-P energy: -42.258 tors. eta vs tors. theta energy: -74.245 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -1025.106739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.106739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.106739 (E_RNA) where: Base-Base interactions energy: -617.646 where: short stacking energy: -258.168 Base-Backbone interact. energy: -0.393 local terms energy: -272.067660 where: bonds (distance) C4'-P energy: -49.541 bonds (distance) P-C4' energy: -49.654 flat angles C4'-P-C4' energy: -50.116 flat angles P-C4'-P energy: -34.905 tors. eta vs tors. theta energy: -87.852 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -1008.206553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.206553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.406553 (E_RNA) where: Base-Base interactions energy: -592.909 where: short stacking energy: -267.145 Base-Backbone interact. energy: 0.408 local terms energy: -278.905294 where: bonds (distance) C4'-P energy: -49.593 bonds (distance) P-C4' energy: -41.481 flat angles C4'-P-C4' energy: -57.829 flat angles P-C4'-P energy: -47.352 tors. eta vs tors. theta energy: -82.649 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -978.807397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.807397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.807397 (E_RNA) where: Base-Base interactions energy: -587.678 where: short stacking energy: -241.617 Base-Backbone interact. energy: -0.264 local terms energy: -255.865796 where: bonds (distance) C4'-P energy: -53.872 bonds (distance) P-C4' energy: -54.882 flat angles C4'-P-C4' energy: -51.542 flat angles P-C4'-P energy: -29.276 tors. eta vs tors. theta energy: -66.294 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -855.890730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.890730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.890730 (E_RNA) where: Base-Base interactions energy: -498.975 where: short stacking energy: -215.714 Base-Backbone interact. energy: -0.122 local terms energy: -221.794099 where: bonds (distance) C4'-P energy: -39.036 bonds (distance) P-C4' energy: -41.855 flat angles C4'-P-C4' energy: -50.591 flat angles P-C4'-P energy: -35.661 tors. eta vs tors. theta energy: -54.651 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -844.401719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.401719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.601719 (E_RNA) where: Base-Base interactions energy: -486.713 where: short stacking energy: -208.989 Base-Backbone interact. energy: -0.665 local terms energy: -220.224460 where: bonds (distance) C4'-P energy: -40.433 bonds (distance) P-C4' energy: -44.371 flat angles C4'-P-C4' energy: -50.264 flat angles P-C4'-P energy: -28.754 tors. eta vs tors. theta energy: -56.403 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -769.079494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.079494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.279494 (E_RNA) where: Base-Base interactions energy: -431.500 where: short stacking energy: -187.092 Base-Backbone interact. energy: 0.460 local terms energy: -201.239002 where: bonds (distance) C4'-P energy: -46.274 bonds (distance) P-C4' energy: -48.841 flat angles C4'-P-C4' energy: -35.524 flat angles P-C4'-P energy: -32.574 tors. eta vs tors. theta energy: -38.027 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -777.725579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.725579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.725579 (E_RNA) where: Base-Base interactions energy: -450.026 where: short stacking energy: -181.079 Base-Backbone interact. energy: 1.436 local terms energy: -194.135522 where: bonds (distance) C4'-P energy: -42.810 bonds (distance) P-C4' energy: -42.540 flat angles C4'-P-C4' energy: -39.574 flat angles P-C4'-P energy: -31.832 tors. eta vs tors. theta energy: -37.380 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -1101.175470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.175470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.375470 (E_RNA) where: Base-Base interactions energy: -683.284 where: short stacking energy: -287.354 Base-Backbone interact. energy: 0.404 local terms energy: -281.495404 where: bonds (distance) C4'-P energy: -49.496 bonds (distance) P-C4' energy: -50.989 flat angles C4'-P-C4' energy: -57.498 flat angles P-C4'-P energy: -37.849 tors. eta vs tors. theta energy: -85.664 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -1080.592602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.592602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.792602 (E_RNA) where: Base-Base interactions energy: -658.696 where: short stacking energy: -272.547 Base-Backbone interact. energy: 0.717 local terms energy: -285.813550 where: bonds (distance) C4'-P energy: -52.613 bonds (distance) P-C4' energy: -47.736 flat angles C4'-P-C4' energy: -61.014 flat angles P-C4'-P energy: -44.408 tors. eta vs tors. theta energy: -80.043 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -1054.305918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.305918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.105918 (E_RNA) where: Base-Base interactions energy: -634.906 where: short stacking energy: -289.889 Base-Backbone interact. energy: -0.369 local terms energy: -285.830734 where: bonds (distance) C4'-P energy: -49.764 bonds (distance) P-C4' energy: -48.742 flat angles C4'-P-C4' energy: -59.885 flat angles P-C4'-P energy: -41.685 tors. eta vs tors. theta energy: -85.755 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -1030.602057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.602057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.802057 (E_RNA) where: Base-Base interactions energy: -624.288 where: short stacking energy: -270.682 Base-Backbone interact. energy: -0.746 local terms energy: -268.767693 where: bonds (distance) C4'-P energy: -42.651 bonds (distance) P-C4' energy: -49.217 flat angles C4'-P-C4' energy: -53.678 flat angles P-C4'-P energy: -43.390 tors. eta vs tors. theta energy: -79.831 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -1009.921880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.921880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.121880 (E_RNA) where: Base-Base interactions energy: -622.776 where: short stacking energy: -255.439 Base-Backbone interact. energy: -0.057 local terms energy: -250.288322 where: bonds (distance) C4'-P energy: -48.704 bonds (distance) P-C4' energy: -37.749 flat angles C4'-P-C4' energy: -55.113 flat angles P-C4'-P energy: -35.772 tors. eta vs tors. theta energy: -72.950 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -997.252875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.252875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.052875 (E_RNA) where: Base-Base interactions energy: -584.789 where: short stacking energy: -264.365 Base-Backbone interact. energy: -0.454 local terms energy: -278.809464 where: bonds (distance) C4'-P energy: -47.114 bonds (distance) P-C4' energy: -59.813 flat angles C4'-P-C4' energy: -52.215 flat angles P-C4'-P energy: -39.274 tors. eta vs tors. theta energy: -80.394 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -871.395928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.395928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.395928 (E_RNA) where: Base-Base interactions energy: -500.353 where: short stacking energy: -221.466 Base-Backbone interact. energy: -0.915 local terms energy: -235.127724 where: bonds (distance) C4'-P energy: -54.133 bonds (distance) P-C4' energy: -46.310 flat angles C4'-P-C4' energy: -49.266 flat angles P-C4'-P energy: -29.826 tors. eta vs tors. theta energy: -55.594 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -827.355513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.355513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.555513 (E_RNA) where: Base-Base interactions energy: -463.933 where: short stacking energy: -191.235 Base-Backbone interact. energy: 0.482 local terms energy: -227.104393 where: bonds (distance) C4'-P energy: -45.345 bonds (distance) P-C4' energy: -48.315 flat angles C4'-P-C4' energy: -50.063 flat angles P-C4'-P energy: -32.741 tors. eta vs tors. theta energy: -50.640 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -773.601387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.601387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.601387 (E_RNA) where: Base-Base interactions energy: -422.284 where: short stacking energy: -176.115 Base-Backbone interact. energy: 0.249 local terms energy: -216.566299 where: bonds (distance) C4'-P energy: -38.013 bonds (distance) P-C4' energy: -48.978 flat angles C4'-P-C4' energy: -48.285 flat angles P-C4'-P energy: -30.030 tors. eta vs tors. theta energy: -51.262 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -789.961964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.961964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.561964 (E_RNA) where: Base-Base interactions energy: -444.820 where: short stacking energy: -177.434 Base-Backbone interact. energy: -0.664 local terms energy: -213.078277 where: bonds (distance) C4'-P energy: -46.155 bonds (distance) P-C4' energy: -39.787 flat angles C4'-P-C4' energy: -48.254 flat angles P-C4'-P energy: -27.341 tors. eta vs tors. theta energy: -51.541 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -1099.587726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.587726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.787726 (E_RNA) where: Base-Base interactions energy: -676.191 where: short stacking energy: -291.437 Base-Backbone interact. energy: -0.710 local terms energy: -285.886727 where: bonds (distance) C4'-P energy: -47.865 bonds (distance) P-C4' energy: -55.631 flat angles C4'-P-C4' energy: -62.141 flat angles P-C4'-P energy: -41.198 tors. eta vs tors. theta energy: -79.052 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -1068.374057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.374057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.374057 (E_RNA) where: Base-Base interactions energy: -642.912 where: short stacking energy: -283.648 Base-Backbone interact. energy: 0.140 local terms energy: -290.602260 where: bonds (distance) C4'-P energy: -52.106 bonds (distance) P-C4' energy: -50.772 flat angles C4'-P-C4' energy: -64.935 flat angles P-C4'-P energy: -39.972 tors. eta vs tors. theta energy: -82.816 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -1058.504241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.504241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.104241 (E_RNA) where: Base-Base interactions energy: -648.653 where: short stacking energy: -282.776 Base-Backbone interact. energy: -0.919 local terms energy: -277.532248 where: bonds (distance) C4'-P energy: -44.635 bonds (distance) P-C4' energy: -50.382 flat angles C4'-P-C4' energy: -62.142 flat angles P-C4'-P energy: -38.160 tors. eta vs tors. theta energy: -82.213 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -1035.820238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.820238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.820238 (E_RNA) where: Base-Base interactions energy: -641.904 where: short stacking energy: -266.012 Base-Backbone interact. energy: -0.709 local terms energy: -258.207825 where: bonds (distance) C4'-P energy: -40.707 bonds (distance) P-C4' energy: -47.272 flat angles C4'-P-C4' energy: -61.453 flat angles P-C4'-P energy: -34.586 tors. eta vs tors. theta energy: -74.189 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -998.315325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.315325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.315325 (E_RNA) where: Base-Base interactions energy: -600.431 where: short stacking energy: -258.993 Base-Backbone interact. energy: -0.596 local terms energy: -262.287394 where: bonds (distance) C4'-P energy: -48.034 bonds (distance) P-C4' energy: -45.686 flat angles C4'-P-C4' energy: -55.556 flat angles P-C4'-P energy: -41.343 tors. eta vs tors. theta energy: -71.668 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -989.179749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.179749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.179749 (E_RNA) where: Base-Base interactions energy: -593.357 where: short stacking energy: -258.173 Base-Backbone interact. energy: -0.454 local terms energy: -260.368864 where: bonds (distance) C4'-P energy: -51.988 bonds (distance) P-C4' energy: -50.429 flat angles C4'-P-C4' energy: -53.803 flat angles P-C4'-P energy: -34.488 tors. eta vs tors. theta energy: -69.661 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -877.901565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.901565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.101565 (E_RNA) where: Base-Base interactions energy: -498.530 where: short stacking energy: -209.689 Base-Backbone interact. energy: -0.316 local terms energy: -242.255636 where: bonds (distance) C4'-P energy: -48.984 bonds (distance) P-C4' energy: -48.257 flat angles C4'-P-C4' energy: -53.131 flat angles P-C4'-P energy: -33.232 tors. eta vs tors. theta energy: -58.651 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -832.274076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.274076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.674076 (E_RNA) where: Base-Base interactions energy: -471.652 where: short stacking energy: -201.085 Base-Backbone interact. energy: -1.497 local terms energy: -229.524400 where: bonds (distance) C4'-P energy: -46.125 bonds (distance) P-C4' energy: -47.261 flat angles C4'-P-C4' energy: -54.980 flat angles P-C4'-P energy: -30.104 tors. eta vs tors. theta energy: -51.055 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -776.118946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.118946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.118946 (E_RNA) where: Base-Base interactions energy: -433.535 where: short stacking energy: -173.882 Base-Backbone interact. energy: -1.783 local terms energy: -205.801026 where: bonds (distance) C4'-P energy: -47.154 bonds (distance) P-C4' energy: -41.190 flat angles C4'-P-C4' energy: -43.643 flat angles P-C4'-P energy: -30.441 tors. eta vs tors. theta energy: -43.374 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -763.233867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.233867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.233867 (E_RNA) where: Base-Base interactions energy: -422.956 where: short stacking energy: -174.912 Base-Backbone interact. energy: 1.544 local terms energy: -206.822051 where: bonds (distance) C4'-P energy: -36.450 bonds (distance) P-C4' energy: -40.932 flat angles C4'-P-C4' energy: -43.552 flat angles P-C4'-P energy: -38.513 tors. eta vs tors. theta energy: -47.375 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -1101.521586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.521586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.721586 (E_RNA) where: Base-Base interactions energy: -673.907 where: short stacking energy: -279.772 Base-Backbone interact. energy: 0.678 local terms energy: -291.492903 where: bonds (distance) C4'-P energy: -51.614 bonds (distance) P-C4' energy: -57.125 flat angles C4'-P-C4' energy: -62.044 flat angles P-C4'-P energy: -43.534 tors. eta vs tors. theta energy: -77.176 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -1064.351652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.351652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.551652 (E_RNA) where: Base-Base interactions energy: -649.147 where: short stacking energy: -282.901 Base-Backbone interact. energy: -0.539 local terms energy: -277.865253 where: bonds (distance) C4'-P energy: -50.108 bonds (distance) P-C4' energy: -52.138 flat angles C4'-P-C4' energy: -56.672 flat angles P-C4'-P energy: -40.761 tors. eta vs tors. theta energy: -78.186 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -1029.687909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.687909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.887909 (E_RNA) where: Base-Base interactions energy: -618.027 where: short stacking energy: -266.105 Base-Backbone interact. energy: -0.922 local terms energy: -273.939431 where: bonds (distance) C4'-P energy: -51.127 bonds (distance) P-C4' energy: -54.228 flat angles C4'-P-C4' energy: -55.494 flat angles P-C4'-P energy: -38.814 tors. eta vs tors. theta energy: -74.277 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -1038.452960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.452960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.652960 (E_RNA) where: Base-Base interactions energy: -624.205 where: short stacking energy: -265.809 Base-Backbone interact. energy: 0.655 local terms energy: -278.102013 where: bonds (distance) C4'-P energy: -56.485 bonds (distance) P-C4' energy: -48.996 flat angles C4'-P-C4' energy: -58.281 flat angles P-C4'-P energy: -36.894 tors. eta vs tors. theta energy: -77.447 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -1003.265943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.265943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.465943 (E_RNA) where: Base-Base interactions energy: -609.883 where: short stacking energy: -254.758 Base-Backbone interact. energy: -0.322 local terms energy: -256.260855 where: bonds (distance) C4'-P energy: -52.641 bonds (distance) P-C4' energy: -36.349 flat angles C4'-P-C4' energy: -56.356 flat angles P-C4'-P energy: -34.130 tors. eta vs tors. theta energy: -76.784 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -974.611951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.611951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.411951 (E_RNA) where: Base-Base interactions energy: -597.919 where: short stacking energy: -237.898 Base-Backbone interact. energy: -0.465 local terms energy: -243.028554 where: bonds (distance) C4'-P energy: -42.833 bonds (distance) P-C4' energy: -35.033 flat angles C4'-P-C4' energy: -53.224 flat angles P-C4'-P energy: -38.569 tors. eta vs tors. theta energy: -73.370 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -885.203838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.203838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.003838 (E_RNA) where: Base-Base interactions energy: -513.085 where: short stacking energy: -221.438 Base-Backbone interact. energy: -0.215 local terms energy: -238.703839 where: bonds (distance) C4'-P energy: -46.887 bonds (distance) P-C4' energy: -44.088 flat angles C4'-P-C4' energy: -54.466 flat angles P-C4'-P energy: -37.855 tors. eta vs tors. theta energy: -55.409 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -839.194644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.194644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.794644 (E_RNA) where: Base-Base interactions energy: -479.204 where: short stacking energy: -213.390 Base-Backbone interact. energy: -1.512 local terms energy: -227.079091 where: bonds (distance) C4'-P energy: -49.446 bonds (distance) P-C4' energy: -44.485 flat angles C4'-P-C4' energy: -54.563 flat angles P-C4'-P energy: -29.585 tors. eta vs tors. theta energy: -49.000 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -780.066730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.066730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.066730 (E_RNA) where: Base-Base interactions energy: -431.444 where: short stacking energy: -184.753 Base-Backbone interact. energy: -0.457 local terms energy: -213.165167 where: bonds (distance) C4'-P energy: -38.738 bonds (distance) P-C4' energy: -50.062 flat angles C4'-P-C4' energy: -48.270 flat angles P-C4'-P energy: -30.999 tors. eta vs tors. theta energy: -45.097 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -756.741469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.741469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.941469 (E_RNA) where: Base-Base interactions energy: -424.670 where: short stacking energy: -180.022 Base-Backbone interact. energy: 1.366 local terms energy: -196.637787 where: bonds (distance) C4'-P energy: -48.548 bonds (distance) P-C4' energy: -29.568 flat angles C4'-P-C4' energy: -46.578 flat angles P-C4'-P energy: -27.125 tors. eta vs tors. theta energy: -44.819 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -1095.219406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.219406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.419406 (E_RNA) where: Base-Base interactions energy: -686.221 where: short stacking energy: -282.475 Base-Backbone interact. energy: -0.448 local terms energy: -271.750968 where: bonds (distance) C4'-P energy: -54.248 bonds (distance) P-C4' energy: -48.379 flat angles C4'-P-C4' energy: -52.888 flat angles P-C4'-P energy: -39.815 tors. eta vs tors. theta energy: -76.422 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -1059.328691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.328691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.528691 (E_RNA) where: Base-Base interactions energy: -659.602 where: short stacking energy: -284.778 Base-Backbone interact. energy: 4.208 local terms energy: -267.134373 where: bonds (distance) C4'-P energy: -40.196 bonds (distance) P-C4' energy: -51.997 flat angles C4'-P-C4' energy: -61.978 flat angles P-C4'-P energy: -36.249 tors. eta vs tors. theta energy: -76.714 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -1058.076972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.076972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.076972 (E_RNA) where: Base-Base interactions energy: -636.794 where: short stacking energy: -275.065 Base-Backbone interact. energy: -0.475 local terms energy: -285.807272 where: bonds (distance) C4'-P energy: -54.484 bonds (distance) P-C4' energy: -57.186 flat angles C4'-P-C4' energy: -57.029 flat angles P-C4'-P energy: -36.835 tors. eta vs tors. theta energy: -80.272 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -1052.939018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.939018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.939018 (E_RNA) where: Base-Base interactions energy: -635.662 where: short stacking energy: -261.421 Base-Backbone interact. energy: -0.672 local terms energy: -281.605048 where: bonds (distance) C4'-P energy: -52.777 bonds (distance) P-C4' energy: -55.047 flat angles C4'-P-C4' energy: -58.447 flat angles P-C4'-P energy: -41.883 tors. eta vs tors. theta energy: -73.452 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -1024.230364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.230364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.430364 (E_RNA) where: Base-Base interactions energy: -625.086 where: short stacking energy: -253.166 Base-Backbone interact. energy: -1.140 local terms energy: -261.204371 where: bonds (distance) C4'-P energy: -48.141 bonds (distance) P-C4' energy: -41.389 flat angles C4'-P-C4' energy: -61.017 flat angles P-C4'-P energy: -41.026 tors. eta vs tors. theta energy: -69.631 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -983.853509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.853509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.853509 (E_RNA) where: Base-Base interactions energy: -612.267 where: short stacking energy: -245.938 Base-Backbone interact. energy: 0.904 local terms energy: -237.489728 where: bonds (distance) C4'-P energy: -45.110 bonds (distance) P-C4' energy: -30.525 flat angles C4'-P-C4' energy: -57.306 flat angles P-C4'-P energy: -33.621 tors. eta vs tors. theta energy: -70.928 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -862.529979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.529979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.729979 (E_RNA) where: Base-Base interactions energy: -478.625 where: short stacking energy: -205.327 Base-Backbone interact. energy: -2.283 local terms energy: -244.821763 where: bonds (distance) C4'-P energy: -46.609 bonds (distance) P-C4' energy: -48.949 flat angles C4'-P-C4' energy: -55.828 flat angles P-C4'-P energy: -32.977 tors. eta vs tors. theta energy: -60.458 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -836.735813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.735813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.335813 (E_RNA) where: Base-Base interactions energy: -487.671 where: short stacking energy: -196.303 Base-Backbone interact. energy: 4.780 local terms energy: -222.444636 where: bonds (distance) C4'-P energy: -45.667 bonds (distance) P-C4' energy: -49.683 flat angles C4'-P-C4' energy: -40.912 flat angles P-C4'-P energy: -32.760 tors. eta vs tors. theta energy: -53.423 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -780.741004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.741004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.941004 (E_RNA) where: Base-Base interactions energy: -459.569 where: short stacking energy: -188.811 Base-Backbone interact. energy: 1.081 local terms energy: -185.453070 where: bonds (distance) C4'-P energy: -29.234 bonds (distance) P-C4' energy: -44.523 flat angles C4'-P-C4' energy: -43.317 flat angles P-C4'-P energy: -29.053 tors. eta vs tors. theta energy: -39.326 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -767.521528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.521528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.321528 (E_RNA) where: Base-Base interactions energy: -438.120 where: short stacking energy: -184.305 Base-Backbone interact. energy: 0.359 local terms energy: -196.560772 where: bonds (distance) C4'-P energy: -47.571 bonds (distance) P-C4' energy: -41.289 flat angles C4'-P-C4' energy: -43.243 flat angles P-C4'-P energy: -23.874 tors. eta vs tors. theta energy: -40.583 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -1090.728268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.728268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.728268 (E_RNA) where: Base-Base interactions energy: -662.895 where: short stacking energy: -279.028 Base-Backbone interact. energy: 0.462 local terms energy: -293.295185 where: bonds (distance) C4'-P energy: -49.864 bonds (distance) P-C4' energy: -57.536 flat angles C4'-P-C4' energy: -59.137 flat angles P-C4'-P energy: -44.644 tors. eta vs tors. theta energy: -82.113 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -1047.767740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.767740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.967740 (E_RNA) where: Base-Base interactions energy: -637.289 where: short stacking energy: -268.909 Base-Backbone interact. energy: 3.256 local terms energy: -276.934638 where: bonds (distance) C4'-P energy: -57.878 bonds (distance) P-C4' energy: -50.546 flat angles C4'-P-C4' energy: -54.196 flat angles P-C4'-P energy: -37.041 tors. eta vs tors. theta energy: -77.272 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -1052.819735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.819735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.819735 (E_RNA) where: Base-Base interactions energy: -641.116 where: short stacking energy: -276.172 Base-Backbone interact. energy: -0.387 local terms energy: -276.317291 where: bonds (distance) C4'-P energy: -49.819 bonds (distance) P-C4' energy: -47.757 flat angles C4'-P-C4' energy: -53.349 flat angles P-C4'-P energy: -39.408 tors. eta vs tors. theta energy: -85.984 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -1028.446173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.446173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.846173 (E_RNA) where: Base-Base interactions energy: -631.292 where: short stacking energy: -262.413 Base-Backbone interact. energy: -0.593 local terms energy: -266.960496 where: bonds (distance) C4'-P energy: -43.095 bonds (distance) P-C4' energy: -52.162 flat angles C4'-P-C4' energy: -59.627 flat angles P-C4'-P energy: -35.526 tors. eta vs tors. theta energy: -76.550 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -1024.483508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.483508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.683508 (E_RNA) where: Base-Base interactions energy: -612.709 where: short stacking energy: -266.596 Base-Backbone interact. energy: -0.220 local terms energy: -274.755249 where: bonds (distance) C4'-P energy: -47.338 bonds (distance) P-C4' energy: -46.558 flat angles C4'-P-C4' energy: -60.311 flat angles P-C4'-P energy: -37.426 tors. eta vs tors. theta energy: -83.123 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -992.592506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.592506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.792506 (E_RNA) where: Base-Base interactions energy: -610.866 where: short stacking energy: -256.323 Base-Backbone interact. energy: -1.358 local terms energy: -243.568314 where: bonds (distance) C4'-P energy: -33.464 bonds (distance) P-C4' energy: -49.883 flat angles C4'-P-C4' energy: -50.077 flat angles P-C4'-P energy: -37.363 tors. eta vs tors. theta energy: -72.781 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -853.809730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.809730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.009730 (E_RNA) where: Base-Base interactions energy: -479.304 where: short stacking energy: -198.345 Base-Backbone interact. energy: -0.328 local terms energy: -237.377756 where: bonds (distance) C4'-P energy: -48.626 bonds (distance) P-C4' energy: -45.889 flat angles C4'-P-C4' energy: -41.717 flat angles P-C4'-P energy: -41.122 tors. eta vs tors. theta energy: -60.023 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -843.128672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.128672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.928672 (E_RNA) where: Base-Base interactions energy: -498.596 where: short stacking energy: -198.981 Base-Backbone interact. energy: 1.985 local terms energy: -213.317904 where: bonds (distance) C4'-P energy: -49.457 bonds (distance) P-C4' energy: -35.108 flat angles C4'-P-C4' energy: -49.897 flat angles P-C4'-P energy: -32.067 tors. eta vs tors. theta energy: -46.790 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -790.821707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.821707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.021707 (E_RNA) where: Base-Base interactions energy: -450.496 where: short stacking energy: -182.998 Base-Backbone interact. energy: 0.399 local terms energy: -203.924641 where: bonds (distance) C4'-P energy: -41.253 bonds (distance) P-C4' energy: -48.043 flat angles C4'-P-C4' energy: -46.857 flat angles P-C4'-P energy: -29.591 tors. eta vs tors. theta energy: -38.181 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -791.059039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.059039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.059039 (E_RNA) where: Base-Base interactions energy: -418.204 where: short stacking energy: -174.066 Base-Backbone interact. energy: -1.351 local terms energy: -236.503913 where: bonds (distance) C4'-P energy: -53.560 bonds (distance) P-C4' energy: -54.479 flat angles C4'-P-C4' energy: -52.185 flat angles P-C4'-P energy: -29.085 tors. eta vs tors. theta energy: -47.196 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -1109.103307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.103307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.303307 (E_RNA) where: Base-Base interactions energy: -679.106 where: short stacking energy: -297.489 Base-Backbone interact. energy: -0.388 local terms energy: -292.809267 where: bonds (distance) C4'-P energy: -53.439 bonds (distance) P-C4' energy: -52.807 flat angles C4'-P-C4' energy: -57.216 flat angles P-C4'-P energy: -42.927 tors. eta vs tors. theta energy: -86.420 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -1074.860698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.860698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.060698 (E_RNA) where: Base-Base interactions energy: -650.653 where: short stacking energy: -274.301 Base-Backbone interact. energy: -1.316 local terms energy: -286.092012 where: bonds (distance) C4'-P energy: -54.074 bonds (distance) P-C4' energy: -56.460 flat angles C4'-P-C4' energy: -52.463 flat angles P-C4'-P energy: -39.444 tors. eta vs tors. theta energy: -83.651 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -1020.572588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.572588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.772588 (E_RNA) where: Base-Base interactions energy: -614.200 where: short stacking energy: -263.160 Base-Backbone interact. energy: 0.664 local terms energy: -270.236663 where: bonds (distance) C4'-P energy: -48.140 bonds (distance) P-C4' energy: -55.479 flat angles C4'-P-C4' energy: -54.283 flat angles P-C4'-P energy: -35.655 tors. eta vs tors. theta energy: -76.680 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -1014.369453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.369453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.969453 (E_RNA) where: Base-Base interactions energy: -613.702 where: short stacking energy: -260.034 Base-Backbone interact. energy: -1.051 local terms energy: -268.216615 where: bonds (distance) C4'-P energy: -58.041 bonds (distance) P-C4' energy: -50.967 flat angles C4'-P-C4' energy: -45.263 flat angles P-C4'-P energy: -40.622 tors. eta vs tors. theta energy: -73.323 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -1018.190781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.190781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.790781 (E_RNA) where: Base-Base interactions energy: -611.198 where: short stacking energy: -256.317 Base-Backbone interact. energy: 0.664 local terms energy: -276.256725 where: bonds (distance) C4'-P energy: -56.123 bonds (distance) P-C4' energy: -48.285 flat angles C4'-P-C4' energy: -51.571 flat angles P-C4'-P energy: -39.679 tors. eta vs tors. theta energy: -80.599 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -982.044332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.044332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.044332 (E_RNA) where: Base-Base interactions energy: -577.947 where: short stacking energy: -245.271 Base-Backbone interact. energy: -0.395 local terms energy: -268.702960 where: bonds (distance) C4'-P energy: -52.789 bonds (distance) P-C4' energy: -50.537 flat angles C4'-P-C4' energy: -53.708 flat angles P-C4'-P energy: -37.018 tors. eta vs tors. theta energy: -74.650 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -844.554995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.554995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.954995 (E_RNA) where: Base-Base interactions energy: -498.034 where: short stacking energy: -222.830 Base-Backbone interact. energy: 0.259 local terms energy: -217.179887 where: bonds (distance) C4'-P energy: -51.399 bonds (distance) P-C4' energy: -48.463 flat angles C4'-P-C4' energy: -39.276 flat angles P-C4'-P energy: -29.473 tors. eta vs tors. theta energy: -48.568 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -865.915819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.915819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.115819 (E_RNA) where: Base-Base interactions energy: -499.015 where: short stacking energy: -223.833 Base-Backbone interact. energy: 1.529 local terms energy: -231.629888 where: bonds (distance) C4'-P energy: -46.906 bonds (distance) P-C4' energy: -36.075 flat angles C4'-P-C4' energy: -54.300 flat angles P-C4'-P energy: -35.250 tors. eta vs tors. theta energy: -59.099 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -786.703613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.703613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.703613 (E_RNA) where: Base-Base interactions energy: -444.731 where: short stacking energy: -177.211 Base-Backbone interact. energy: 0.199 local terms energy: -207.171845 where: bonds (distance) C4'-P energy: -49.113 bonds (distance) P-C4' energy: -45.414 flat angles C4'-P-C4' energy: -42.679 flat angles P-C4'-P energy: -23.770 tors. eta vs tors. theta energy: -46.197 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -804.612455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.612455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.612455 (E_RNA) where: Base-Base interactions energy: -470.655 where: short stacking energy: -202.718 Base-Backbone interact. energy: -0.020 local terms energy: -198.938034 where: bonds (distance) C4'-P energy: -43.372 bonds (distance) P-C4' energy: -28.387 flat angles C4'-P-C4' energy: -44.423 flat angles P-C4'-P energy: -33.711 tors. eta vs tors. theta energy: -49.045 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -1093.044577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.044577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.044577 (E_RNA) where: Base-Base interactions energy: -663.084 where: short stacking energy: -279.761 Base-Backbone interact. energy: 0.600 local terms energy: -295.561125 where: bonds (distance) C4'-P energy: -59.083 bonds (distance) P-C4' energy: -51.982 flat angles C4'-P-C4' energy: -59.548 flat angles P-C4'-P energy: -41.710 tors. eta vs tors. theta energy: -83.239 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -1071.998240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.998240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.198240 (E_RNA) where: Base-Base interactions energy: -645.996 where: short stacking energy: -290.950 Base-Backbone interact. energy: -0.130 local terms energy: -289.072264 where: bonds (distance) C4'-P energy: -47.373 bonds (distance) P-C4' energy: -53.851 flat angles C4'-P-C4' energy: -60.851 flat angles P-C4'-P energy: -45.259 tors. eta vs tors. theta energy: -81.739 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -1041.417850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.417850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.617850 (E_RNA) where: Base-Base interactions energy: -629.205 where: short stacking energy: -280.193 Base-Backbone interact. energy: -1.052 local terms energy: -274.360785 where: bonds (distance) C4'-P energy: -52.304 bonds (distance) P-C4' energy: -42.243 flat angles C4'-P-C4' energy: -57.976 flat angles P-C4'-P energy: -41.710 tors. eta vs tors. theta energy: -80.129 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -1018.691165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.691165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.691165 (E_RNA) where: Base-Base interactions energy: -619.609 where: short stacking energy: -261.173 Base-Backbone interact. energy: -0.353 local terms energy: -263.729705 where: bonds (distance) C4'-P energy: -44.492 bonds (distance) P-C4' energy: -45.344 flat angles C4'-P-C4' energy: -61.377 flat angles P-C4'-P energy: -37.418 tors. eta vs tors. theta energy: -75.099 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -1020.253676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.253676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.053676 (E_RNA) where: Base-Base interactions energy: -611.162 where: short stacking energy: -258.262 Base-Backbone interact. energy: -0.357 local terms energy: -275.534674 where: bonds (distance) C4'-P energy: -47.043 bonds (distance) P-C4' energy: -45.842 flat angles C4'-P-C4' energy: -55.599 flat angles P-C4'-P energy: -42.932 tors. eta vs tors. theta energy: -84.120 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -1007.406363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.406363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.606363 (E_RNA) where: Base-Base interactions energy: -621.097 where: short stacking energy: -260.864 Base-Backbone interact. energy: -1.284 local terms energy: -248.224699 where: bonds (distance) C4'-P energy: -43.233 bonds (distance) P-C4' energy: -40.798 flat angles C4'-P-C4' energy: -53.059 flat angles P-C4'-P energy: -36.389 tors. eta vs tors. theta energy: -74.746 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -878.583504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.583504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.783504 (E_RNA) where: Base-Base interactions energy: -510.103 where: short stacking energy: -227.685 Base-Backbone interact. energy: -0.579 local terms energy: -231.101254 where: bonds (distance) C4'-P energy: -48.400 bonds (distance) P-C4' energy: -52.393 flat angles C4'-P-C4' energy: -49.628 flat angles P-C4'-P energy: -19.845 tors. eta vs tors. theta energy: -60.835 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -836.616187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.616187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.616187 (E_RNA) where: Base-Base interactions energy: -482.968 where: short stacking energy: -217.533 Base-Backbone interact. energy: 0.788 local terms energy: -219.436494 where: bonds (distance) C4'-P energy: -37.395 bonds (distance) P-C4' energy: -51.973 flat angles C4'-P-C4' energy: -55.219 flat angles P-C4'-P energy: -14.920 tors. eta vs tors. theta energy: -59.930 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -802.889437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.889437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.689437 (E_RNA) where: Base-Base interactions energy: -461.812 where: short stacking energy: -196.139 Base-Backbone interact. energy: -0.916 local terms energy: -206.961961 where: bonds (distance) C4'-P energy: -35.327 bonds (distance) P-C4' energy: -42.336 flat angles C4'-P-C4' energy: -45.510 flat angles P-C4'-P energy: -27.827 tors. eta vs tors. theta energy: -55.961 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -758.256304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.256304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.056304 (E_RNA) where: Base-Base interactions energy: -423.116 where: short stacking energy: -171.291 Base-Backbone interact. energy: -1.274 local terms energy: -200.665634 where: bonds (distance) C4'-P energy: -41.962 bonds (distance) P-C4' energy: -40.400 flat angles C4'-P-C4' energy: -43.292 flat angles P-C4'-P energy: -32.505 tors. eta vs tors. theta energy: -42.507 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -1095.893724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.893724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.093724 (E_RNA) where: Base-Base interactions energy: -656.217 where: short stacking energy: -287.702 Base-Backbone interact. energy: -0.016 local terms energy: -302.861292 where: bonds (distance) C4'-P energy: -51.356 bonds (distance) P-C4' energy: -53.723 flat angles C4'-P-C4' energy: -63.002 flat angles P-C4'-P energy: -47.294 tors. eta vs tors. theta energy: -87.485 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -1073.379889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.379889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.379889 (E_RNA) where: Base-Base interactions energy: -678.669 where: short stacking energy: -271.511 Base-Backbone interact. energy: 2.103 local terms energy: -261.813769 where: bonds (distance) C4'-P energy: -46.726 bonds (distance) P-C4' energy: -37.498 flat angles C4'-P-C4' energy: -48.893 flat angles P-C4'-P energy: -47.123 tors. eta vs tors. theta energy: -81.574 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -1044.327978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.327978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.527978 (E_RNA) where: Base-Base interactions energy: -636.260 where: short stacking energy: -269.797 Base-Backbone interact. energy: -1.199 local terms energy: -270.069744 where: bonds (distance) C4'-P energy: -49.830 bonds (distance) P-C4' energy: -48.466 flat angles C4'-P-C4' energy: -56.662 flat angles P-C4'-P energy: -38.580 tors. eta vs tors. theta energy: -76.532 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -1024.088967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.088967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.088967 (E_RNA) where: Base-Base interactions energy: -624.638 where: short stacking energy: -275.704 Base-Backbone interact. energy: -0.495 local terms energy: -263.956030 where: bonds (distance) C4'-P energy: -45.130 bonds (distance) P-C4' energy: -45.578 flat angles C4'-P-C4' energy: -51.901 flat angles P-C4'-P energy: -37.356 tors. eta vs tors. theta energy: -83.992 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -1009.661889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.661889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.861889 (E_RNA) where: Base-Base interactions energy: -603.886 where: short stacking energy: -259.747 Base-Backbone interact. energy: -1.403 local terms energy: -267.573060 where: bonds (distance) C4'-P energy: -50.474 bonds (distance) P-C4' energy: -43.689 flat angles C4'-P-C4' energy: -53.220 flat angles P-C4'-P energy: -38.245 tors. eta vs tors. theta energy: -81.945 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -1003.925327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.925327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.125327 (E_RNA) where: Base-Base interactions energy: -616.912 where: short stacking energy: -252.119 Base-Backbone interact. energy: -1.019 local terms energy: -249.194514 where: bonds (distance) C4'-P energy: -48.733 bonds (distance) P-C4' energy: -47.974 flat angles C4'-P-C4' energy: -47.740 flat angles P-C4'-P energy: -35.615 tors. eta vs tors. theta energy: -69.133 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -889.405584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.405584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.405584 (E_RNA) where: Base-Base interactions energy: -516.798 where: short stacking energy: -234.282 Base-Backbone interact. energy: 0.852 local terms energy: -238.459712 where: bonds (distance) C4'-P energy: -48.876 bonds (distance) P-C4' energy: -39.259 flat angles C4'-P-C4' energy: -45.329 flat angles P-C4'-P energy: -37.996 tors. eta vs tors. theta energy: -67.000 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -822.935195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.935195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.135195 (E_RNA) where: Base-Base interactions energy: -459.489 where: short stacking energy: -210.726 Base-Backbone interact. energy: -0.743 local terms energy: -225.902709 where: bonds (distance) C4'-P energy: -39.269 bonds (distance) P-C4' energy: -46.045 flat angles C4'-P-C4' energy: -50.073 flat angles P-C4'-P energy: -39.408 tors. eta vs tors. theta energy: -51.108 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -818.720232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.720232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.920232 (E_RNA) where: Base-Base interactions energy: -492.423 where: short stacking energy: -216.566 Base-Backbone interact. energy: -0.298 local terms energy: -198.198566 where: bonds (distance) C4'-P energy: -47.283 bonds (distance) P-C4' energy: -31.879 flat angles C4'-P-C4' energy: -45.032 flat angles P-C4'-P energy: -25.772 tors. eta vs tors. theta energy: -48.233 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -758.338817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.338817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.738817 (E_RNA) where: Base-Base interactions energy: -424.950 where: short stacking energy: -175.098 Base-Backbone interact. energy: -0.331 local terms energy: -203.458048 where: bonds (distance) C4'-P energy: -39.739 bonds (distance) P-C4' energy: -44.346 flat angles C4'-P-C4' energy: -44.763 flat angles P-C4'-P energy: -32.676 tors. eta vs tors. theta energy: -41.935 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -1091.514193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.514193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.714193 (E_RNA) where: Base-Base interactions energy: -666.074 where: short stacking energy: -290.690 Base-Backbone interact. energy: -0.567 local terms energy: -288.073740 where: bonds (distance) C4'-P energy: -50.937 bonds (distance) P-C4' energy: -61.406 flat angles C4'-P-C4' energy: -55.224 flat angles P-C4'-P energy: -42.062 tors. eta vs tors. theta energy: -78.444 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -1081.761815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.761815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.761815 (E_RNA) where: Base-Base interactions energy: -664.734 where: short stacking energy: -283.600 Base-Backbone interact. energy: -0.722 local terms energy: -281.306473 where: bonds (distance) C4'-P energy: -39.869 bonds (distance) P-C4' energy: -54.334 flat angles C4'-P-C4' energy: -60.192 flat angles P-C4'-P energy: -44.160 tors. eta vs tors. theta energy: -82.752 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -1045.894502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.894502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.894502 (E_RNA) where: Base-Base interactions energy: -629.320 where: short stacking energy: -274.747 Base-Backbone interact. energy: -0.989 local terms energy: -280.585749 where: bonds (distance) C4'-P energy: -49.180 bonds (distance) P-C4' energy: -55.115 flat angles C4'-P-C4' energy: -54.458 flat angles P-C4'-P energy: -38.462 tors. eta vs tors. theta energy: -83.370 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -994.543186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.543186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.743186 (E_RNA) where: Base-Base interactions energy: -602.476 where: short stacking energy: -260.623 Base-Backbone interact. energy: 0.726 local terms energy: -255.992321 where: bonds (distance) C4'-P energy: -44.794 bonds (distance) P-C4' energy: -45.681 flat angles C4'-P-C4' energy: -60.773 flat angles P-C4'-P energy: -26.212 tors. eta vs tors. theta energy: -78.532 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -995.427865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.427865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.427865 (E_RNA) where: Base-Base interactions energy: -603.941 where: short stacking energy: -259.429 Base-Backbone interact. energy: 0.632 local terms energy: -257.119694 where: bonds (distance) C4'-P energy: -43.459 bonds (distance) P-C4' energy: -45.513 flat angles C4'-P-C4' energy: -48.797 flat angles P-C4'-P energy: -39.765 tors. eta vs tors. theta energy: -79.586 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -959.968907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.968907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.168907 (E_RNA) where: Base-Base interactions energy: -573.780 where: short stacking energy: -248.248 Base-Backbone interact. energy: -0.398 local terms energy: -248.990409 where: bonds (distance) C4'-P energy: -52.425 bonds (distance) P-C4' energy: -35.869 flat angles C4'-P-C4' energy: -52.127 flat angles P-C4'-P energy: -36.823 tors. eta vs tors. theta energy: -71.746 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -843.798886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.798886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.798886 (E_RNA) where: Base-Base interactions energy: -469.184 where: short stacking energy: -212.373 Base-Backbone interact. energy: -1.024 local terms energy: -238.591087 where: bonds (distance) C4'-P energy: -53.246 bonds (distance) P-C4' energy: -43.058 flat angles C4'-P-C4' energy: -54.721 flat angles P-C4'-P energy: -36.269 tors. eta vs tors. theta energy: -51.298 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -839.528610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.528610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.528610 (E_RNA) where: Base-Base interactions energy: -485.818 where: short stacking energy: -192.113 Base-Backbone interact. energy: -0.703 local terms energy: -218.008074 where: bonds (distance) C4'-P energy: -53.961 bonds (distance) P-C4' energy: -39.012 flat angles C4'-P-C4' energy: -48.888 flat angles P-C4'-P energy: -30.564 tors. eta vs tors. theta energy: -45.582 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -810.061176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.061176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.061176 (E_RNA) where: Base-Base interactions energy: -467.483 where: short stacking energy: -195.176 Base-Backbone interact. energy: -1.529 local terms energy: -206.048814 where: bonds (distance) C4'-P energy: -43.044 bonds (distance) P-C4' energy: -31.192 flat angles C4'-P-C4' energy: -56.079 flat angles P-C4'-P energy: -26.769 tors. eta vs tors. theta energy: -48.965 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -767.995796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.995796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.795796 (E_RNA) where: Base-Base interactions energy: -423.917 where: short stacking energy: -187.848 Base-Backbone interact. energy: 1.265 local terms energy: -212.143368 where: bonds (distance) C4'-P energy: -36.290 bonds (distance) P-C4' energy: -48.192 flat angles C4'-P-C4' energy: -51.370 flat angles P-C4'-P energy: -30.385 tors. eta vs tors. theta energy: -45.907 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -1083.924661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.924661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.124661 (E_RNA) where: Base-Base interactions energy: -670.434 where: short stacking energy: -289.784 Base-Backbone interact. energy: -0.077 local terms energy: -276.613429 where: bonds (distance) C4'-P energy: -59.346 bonds (distance) P-C4' energy: -36.798 flat angles C4'-P-C4' energy: -56.011 flat angles P-C4'-P energy: -42.803 tors. eta vs tors. theta energy: -81.655 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -1088.210580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.210580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.210580 (E_RNA) where: Base-Base interactions energy: -669.321 where: short stacking energy: -277.372 Base-Backbone interact. energy: -0.230 local terms energy: -283.659520 where: bonds (distance) C4'-P energy: -49.852 bonds (distance) P-C4' energy: -52.668 flat angles C4'-P-C4' energy: -59.572 flat angles P-C4'-P energy: -42.049 tors. eta vs tors. theta energy: -79.519 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -1049.513937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.513937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.513937 (E_RNA) where: Base-Base interactions energy: -621.115 where: short stacking energy: -270.067 Base-Backbone interact. energy: -0.523 local terms energy: -292.875941 where: bonds (distance) C4'-P energy: -52.009 bonds (distance) P-C4' energy: -51.569 flat angles C4'-P-C4' energy: -57.312 flat angles P-C4'-P energy: -46.071 tors. eta vs tors. theta energy: -85.915 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -1017.404955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.404955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.604955 (E_RNA) where: Base-Base interactions energy: -611.319 where: short stacking energy: -262.055 Base-Backbone interact. energy: 0.215 local terms energy: -269.501324 where: bonds (distance) C4'-P energy: -35.377 bonds (distance) P-C4' energy: -59.691 flat angles C4'-P-C4' energy: -58.041 flat angles P-C4'-P energy: -32.011 tors. eta vs tors. theta energy: -84.381 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -1003.049002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.049002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.049002 (E_RNA) where: Base-Base interactions energy: -616.430 where: short stacking energy: -254.843 Base-Backbone interact. energy: 0.159 local terms energy: -251.778605 where: bonds (distance) C4'-P energy: -43.850 bonds (distance) P-C4' energy: -44.834 flat angles C4'-P-C4' energy: -55.788 flat angles P-C4'-P energy: -30.448 tors. eta vs tors. theta energy: -76.858 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -966.569698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.569698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.369698 (E_RNA) where: Base-Base interactions energy: -584.518 where: short stacking energy: -250.745 Base-Backbone interact. energy: 0.308 local terms energy: -249.160232 where: bonds (distance) C4'-P energy: -41.951 bonds (distance) P-C4' energy: -53.064 flat angles C4'-P-C4' energy: -54.137 flat angles P-C4'-P energy: -34.630 tors. eta vs tors. theta energy: -65.377 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -840.078943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.078943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.278943 (E_RNA) where: Base-Base interactions energy: -456.946 where: short stacking energy: -196.068 Base-Backbone interact. energy: 0.129 local terms energy: -246.461890 where: bonds (distance) C4'-P energy: -51.538 bonds (distance) P-C4' energy: -58.822 flat angles C4'-P-C4' energy: -53.322 flat angles P-C4'-P energy: -35.509 tors. eta vs tors. theta energy: -47.271 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -831.911382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.911382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.911382 (E_RNA) where: Base-Base interactions energy: -479.509 where: short stacking energy: -201.152 Base-Backbone interact. energy: -2.139 local terms energy: -215.263989 where: bonds (distance) C4'-P energy: -42.397 bonds (distance) P-C4' energy: -43.425 flat angles C4'-P-C4' energy: -45.489 flat angles P-C4'-P energy: -23.758 tors. eta vs tors. theta energy: -60.195 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -798.969845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.969845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.169845 (E_RNA) where: Base-Base interactions energy: -438.711 where: short stacking energy: -181.016 Base-Backbone interact. energy: -0.497 local terms energy: -222.962193 where: bonds (distance) C4'-P energy: -46.237 bonds (distance) P-C4' energy: -35.246 flat angles C4'-P-C4' energy: -52.362 flat angles P-C4'-P energy: -38.770 tors. eta vs tors. theta energy: -50.347 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -802.586857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.586857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.586857 (E_RNA) where: Base-Base interactions energy: -470.092 where: short stacking energy: -208.728 Base-Backbone interact. energy: 1.414 local terms energy: -198.908691 where: bonds (distance) C4'-P energy: -46.387 bonds (distance) P-C4' energy: -38.308 flat angles C4'-P-C4' energy: -37.274 flat angles P-C4'-P energy: -28.185 tors. eta vs tors. theta energy: -48.755 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -1094.897217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.897217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.097217 (E_RNA) where: Base-Base interactions energy: -665.401 where: short stacking energy: -279.267 Base-Backbone interact. energy: -0.429 local terms energy: -292.267204 where: bonds (distance) C4'-P energy: -51.702 bonds (distance) P-C4' energy: -55.783 flat angles C4'-P-C4' energy: -58.343 flat angles P-C4'-P energy: -43.846 tors. eta vs tors. theta energy: -82.594 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -1062.783941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.783941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.983941 (E_RNA) where: Base-Base interactions energy: -642.953 where: short stacking energy: -285.236 Base-Backbone interact. energy: -1.075 local terms energy: -281.955380 where: bonds (distance) C4'-P energy: -51.971 bonds (distance) P-C4' energy: -48.267 flat angles C4'-P-C4' energy: -54.953 flat angles P-C4'-P energy: -40.925 tors. eta vs tors. theta energy: -85.840 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -1043.010128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.010128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.810128 (E_RNA) where: Base-Base interactions energy: -630.916 where: short stacking energy: -280.617 Base-Backbone interact. energy: -0.232 local terms energy: -278.661871 where: bonds (distance) C4'-P energy: -45.854 bonds (distance) P-C4' energy: -53.635 flat angles C4'-P-C4' energy: -55.686 flat angles P-C4'-P energy: -38.865 tors. eta vs tors. theta energy: -84.622 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -1012.218737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.218737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.218737 (E_RNA) where: Base-Base interactions energy: -604.559 where: short stacking energy: -250.960 Base-Backbone interact. energy: -0.154 local terms energy: -272.505122 where: bonds (distance) C4'-P energy: -51.374 bonds (distance) P-C4' energy: -56.328 flat angles C4'-P-C4' energy: -56.333 flat angles P-C4'-P energy: -30.717 tors. eta vs tors. theta energy: -77.753 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -1014.038984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.038984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.038984 (E_RNA) where: Base-Base interactions energy: -620.609 where: short stacking energy: -258.121 Base-Backbone interact. energy: 1.057 local terms energy: -259.486650 where: bonds (distance) C4'-P energy: -43.508 bonds (distance) P-C4' energy: -50.362 flat angles C4'-P-C4' energy: -52.764 flat angles P-C4'-P energy: -36.496 tors. eta vs tors. theta energy: -76.357 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -959.998503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.998503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.598503 (E_RNA) where: Base-Base interactions energy: -580.997 where: short stacking energy: -255.620 Base-Backbone interact. energy: -0.138 local terms energy: -247.463177 where: bonds (distance) C4'-P energy: -37.287 bonds (distance) P-C4' energy: -44.542 flat angles C4'-P-C4' energy: -57.082 flat angles P-C4'-P energy: -40.882 tors. eta vs tors. theta energy: -67.670 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -853.539085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.539085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.539085 (E_RNA) where: Base-Base interactions energy: -492.221 where: short stacking energy: -202.240 Base-Backbone interact. energy: -0.722 local terms energy: -225.595517 where: bonds (distance) C4'-P energy: -41.062 bonds (distance) P-C4' energy: -47.801 flat angles C4'-P-C4' energy: -54.433 flat angles P-C4'-P energy: -28.643 tors. eta vs tors. theta energy: -53.656 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -837.680193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.680193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.680193 (E_RNA) where: Base-Base interactions energy: -484.911 where: short stacking energy: -216.777 Base-Backbone interact. energy: -0.756 local terms energy: -217.012537 where: bonds (distance) C4'-P energy: -38.425 bonds (distance) P-C4' energy: -35.982 flat angles C4'-P-C4' energy: -55.200 flat angles P-C4'-P energy: -29.253 tors. eta vs tors. theta energy: -58.152 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -793.086254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.086254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.886254 (E_RNA) where: Base-Base interactions energy: -458.239 where: short stacking energy: -198.585 Base-Backbone interact. energy: -0.001 local terms energy: -201.645388 where: bonds (distance) C4'-P energy: -35.714 bonds (distance) P-C4' energy: -31.816 flat angles C4'-P-C4' energy: -45.262 flat angles P-C4'-P energy: -33.409 tors. eta vs tors. theta energy: -55.445 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -790.949590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.949590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.149590 (E_RNA) where: Base-Base interactions energy: -432.603 where: short stacking energy: -176.849 Base-Backbone interact. energy: -0.746 local terms energy: -220.800203 where: bonds (distance) C4'-P energy: -32.378 bonds (distance) P-C4' energy: -49.098 flat angles C4'-P-C4' energy: -49.703 flat angles P-C4'-P energy: -40.564 tors. eta vs tors. theta energy: -49.057 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -1091.431568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.431568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.631568 (E_RNA) where: Base-Base interactions energy: -683.695 where: short stacking energy: -287.977 Base-Backbone interact. energy: -0.409 local terms energy: -270.528364 where: bonds (distance) C4'-P energy: -35.187 bonds (distance) P-C4' energy: -58.881 flat angles C4'-P-C4' energy: -52.273 flat angles P-C4'-P energy: -46.361 tors. eta vs tors. theta energy: -77.827 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -1070.316328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.316328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.516328 (E_RNA) where: Base-Base interactions energy: -632.506 where: short stacking energy: -272.389 Base-Backbone interact. energy: 0.232 local terms energy: -301.242877 where: bonds (distance) C4'-P energy: -56.905 bonds (distance) P-C4' energy: -57.189 flat angles C4'-P-C4' energy: -63.520 flat angles P-C4'-P energy: -40.703 tors. eta vs tors. theta energy: -82.925 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -1041.880243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.880243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.680243 (E_RNA) where: Base-Base interactions energy: -625.876 where: short stacking energy: -271.817 Base-Backbone interact. energy: -0.833 local terms energy: -281.971379 where: bonds (distance) C4'-P energy: -46.856 bonds (distance) P-C4' energy: -53.946 flat angles C4'-P-C4' energy: -60.542 flat angles P-C4'-P energy: -31.076 tors. eta vs tors. theta energy: -89.552 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -1031.019046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.019046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.219046 (E_RNA) where: Base-Base interactions energy: -602.227 where: short stacking energy: -271.041 Base-Backbone interact. energy: -1.379 local terms energy: -290.613881 where: bonds (distance) C4'-P energy: -49.895 bonds (distance) P-C4' energy: -51.832 flat angles C4'-P-C4' energy: -62.591 flat angles P-C4'-P energy: -42.881 tors. eta vs tors. theta energy: -83.416 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -1008.142893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.142893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.142893 (E_RNA) where: Base-Base interactions energy: -599.464 where: short stacking energy: -258.479 Base-Backbone interact. energy: -0.178 local terms energy: -273.501340 where: bonds (distance) C4'-P energy: -45.143 bonds (distance) P-C4' energy: -48.722 flat angles C4'-P-C4' energy: -63.118 flat angles P-C4'-P energy: -34.352 tors. eta vs tors. theta energy: -82.165 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -950.596432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.596432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.396432 (E_RNA) where: Base-Base interactions energy: -566.982 where: short stacking energy: -225.839 Base-Backbone interact. energy: -0.435 local terms energy: -249.978878 where: bonds (distance) C4'-P energy: -38.083 bonds (distance) P-C4' energy: -52.458 flat angles C4'-P-C4' energy: -55.219 flat angles P-C4'-P energy: -34.490 tors. eta vs tors. theta energy: -69.729 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -873.639927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.639927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.639927 (E_RNA) where: Base-Base interactions energy: -494.894 where: short stacking energy: -223.534 Base-Backbone interact. energy: -0.283 local terms energy: -243.462391 where: bonds (distance) C4'-P energy: -50.882 bonds (distance) P-C4' energy: -44.475 flat angles C4'-P-C4' energy: -48.060 flat angles P-C4'-P energy: -40.819 tors. eta vs tors. theta energy: -59.227 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -826.939682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.939682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.139682 (E_RNA) where: Base-Base interactions energy: -470.948 where: short stacking energy: -202.355 Base-Backbone interact. energy: 2.295 local terms energy: -221.486351 where: bonds (distance) C4'-P energy: -40.191 bonds (distance) P-C4' energy: -41.783 flat angles C4'-P-C4' energy: -54.798 flat angles P-C4'-P energy: -27.603 tors. eta vs tors. theta energy: -57.111 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -803.634552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.634552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.234552 (E_RNA) where: Base-Base interactions energy: -468.841 where: short stacking energy: -201.496 Base-Backbone interact. energy: -0.895 local terms energy: -202.498885 where: bonds (distance) C4'-P energy: -41.789 bonds (distance) P-C4' energy: -33.145 flat angles C4'-P-C4' energy: -33.519 flat angles P-C4'-P energy: -35.119 tors. eta vs tors. theta energy: -58.927 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -814.768010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.768010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.968010 (E_RNA) where: Base-Base interactions energy: -455.083 where: short stacking energy: -192.202 Base-Backbone interact. energy: -2.189 local terms energy: -220.696059 where: bonds (distance) C4'-P energy: -40.404 bonds (distance) P-C4' energy: -40.980 flat angles C4'-P-C4' energy: -51.295 flat angles P-C4'-P energy: -39.476 tors. eta vs tors. theta energy: -48.541 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -1086.325573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.325573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.325573 (E_RNA) where: Base-Base interactions energy: -669.836 where: short stacking energy: -279.449 Base-Backbone interact. energy: 0.046 local terms energy: -281.535265 where: bonds (distance) C4'-P energy: -49.903 bonds (distance) P-C4' energy: -51.258 flat angles C4'-P-C4' energy: -53.714 flat angles P-C4'-P energy: -44.656 tors. eta vs tors. theta energy: -82.005 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -1058.095733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.095733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.895733 (E_RNA) where: Base-Base interactions energy: -643.564 where: short stacking energy: -261.922 Base-Backbone interact. energy: -0.485 local terms energy: -280.846225 where: bonds (distance) C4'-P energy: -50.998 bonds (distance) P-C4' energy: -47.075 flat angles C4'-P-C4' energy: -62.036 flat angles P-C4'-P energy: -43.254 tors. eta vs tors. theta energy: -77.483 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -1045.123743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.123743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.923743 (E_RNA) where: Base-Base interactions energy: -628.376 where: short stacking energy: -274.763 Base-Backbone interact. energy: -0.210 local terms energy: -283.338534 where: bonds (distance) C4'-P energy: -54.070 bonds (distance) P-C4' energy: -51.536 flat angles C4'-P-C4' energy: -55.146 flat angles P-C4'-P energy: -37.912 tors. eta vs tors. theta energy: -84.674 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -1026.669721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.669721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.869721 (E_RNA) where: Base-Base interactions energy: -634.033 where: short stacking energy: -264.586 Base-Backbone interact. energy: -1.033 local terms energy: -254.803827 where: bonds (distance) C4'-P energy: -44.997 bonds (distance) P-C4' energy: -47.941 flat angles C4'-P-C4' energy: -50.363 flat angles P-C4'-P energy: -37.195 tors. eta vs tors. theta energy: -74.308 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -962.665004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.665004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.865004 (E_RNA) where: Base-Base interactions energy: -568.202 where: short stacking energy: -244.404 Base-Backbone interact. energy: -0.459 local terms energy: -257.204238 where: bonds (distance) C4'-P energy: -57.631 bonds (distance) P-C4' energy: -52.989 flat angles C4'-P-C4' energy: -50.820 flat angles P-C4'-P energy: -30.597 tors. eta vs tors. theta energy: -65.168 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -970.322378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.322378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.522378 (E_RNA) where: Base-Base interactions energy: -585.910 where: short stacking energy: -230.876 Base-Backbone interact. energy: -1.066 local terms energy: -246.546381 where: bonds (distance) C4'-P energy: -41.380 bonds (distance) P-C4' energy: -48.385 flat angles C4'-P-C4' energy: -53.341 flat angles P-C4'-P energy: -38.392 tors. eta vs tors. theta energy: -65.049 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -833.698522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.698522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.698522 (E_RNA) where: Base-Base interactions energy: -475.760 where: short stacking energy: -212.035 Base-Backbone interact. energy: 1.638 local terms energy: -224.576333 where: bonds (distance) C4'-P energy: -41.255 bonds (distance) P-C4' energy: -42.613 flat angles C4'-P-C4' energy: -50.083 flat angles P-C4'-P energy: -41.144 tors. eta vs tors. theta energy: -49.482 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -849.117747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.117747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.317747 (E_RNA) where: Base-Base interactions energy: -484.218 where: short stacking energy: -197.952 Base-Backbone interact. energy: -0.017 local terms energy: -228.082790 where: bonds (distance) C4'-P energy: -50.565 bonds (distance) P-C4' energy: -40.857 flat angles C4'-P-C4' energy: -46.105 flat angles P-C4'-P energy: -31.146 tors. eta vs tors. theta energy: -59.410 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -802.907918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.907918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.707918 (E_RNA) where: Base-Base interactions energy: -452.458 where: short stacking energy: -186.164 Base-Backbone interact. energy: -0.607 local terms energy: -216.642846 where: bonds (distance) C4'-P energy: -34.403 bonds (distance) P-C4' energy: -53.725 flat angles C4'-P-C4' energy: -52.339 flat angles P-C4'-P energy: -30.243 tors. eta vs tors. theta energy: -45.933 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -801.565631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.565631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.565631 (E_RNA) where: Base-Base interactions energy: -441.376 where: short stacking energy: -191.709 Base-Backbone interact. energy: -0.073 local terms energy: -225.117113 where: bonds (distance) C4'-P energy: -44.248 bonds (distance) P-C4' energy: -41.757 flat angles C4'-P-C4' energy: -50.819 flat angles P-C4'-P energy: -37.541 tors. eta vs tors. theta energy: -50.752 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -1090.186898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.186898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.186898 (E_RNA) where: Base-Base interactions energy: -670.514 where: short stacking energy: -274.197 Base-Backbone interact. energy: -0.104 local terms energy: -284.568620 where: bonds (distance) C4'-P energy: -52.336 bonds (distance) P-C4' energy: -47.699 flat angles C4'-P-C4' energy: -62.466 flat angles P-C4'-P energy: -43.820 tors. eta vs tors. theta energy: -78.248 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -1056.006237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.006237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.206237 (E_RNA) where: Base-Base interactions energy: -635.500 where: short stacking energy: -269.201 Base-Backbone interact. energy: -0.530 local terms energy: -283.176239 where: bonds (distance) C4'-P energy: -60.274 bonds (distance) P-C4' energy: -47.984 flat angles C4'-P-C4' energy: -59.357 flat angles P-C4'-P energy: -40.053 tors. eta vs tors. theta energy: -75.508 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -1047.829475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.829475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.029475 (E_RNA) where: Base-Base interactions energy: -635.766 where: short stacking energy: -272.341 Base-Backbone interact. energy: -0.552 local terms energy: -274.711508 where: bonds (distance) C4'-P energy: -37.445 bonds (distance) P-C4' energy: -53.825 flat angles C4'-P-C4' energy: -58.193 flat angles P-C4'-P energy: -39.769 tors. eta vs tors. theta energy: -85.480 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -983.799868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.799868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.799868 (E_RNA) where: Base-Base interactions energy: -585.591 where: short stacking energy: -253.815 Base-Backbone interact. energy: 0.088 local terms energy: -263.297637 where: bonds (distance) C4'-P energy: -44.035 bonds (distance) P-C4' energy: -40.079 flat angles C4'-P-C4' energy: -59.597 flat angles P-C4'-P energy: -40.708 tors. eta vs tors. theta energy: -78.879 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -1004.035587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.035587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.235587 (E_RNA) where: Base-Base interactions energy: -616.704 where: short stacking energy: -260.900 Base-Backbone interact. energy: -0.893 local terms energy: -249.638257 where: bonds (distance) C4'-P energy: -43.171 bonds (distance) P-C4' energy: -40.351 flat angles C4'-P-C4' energy: -50.009 flat angles P-C4'-P energy: -37.780 tors. eta vs tors. theta energy: -78.327 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -956.157092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.157092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.157092 (E_RNA) where: Base-Base interactions energy: -584.327 where: short stacking energy: -256.254 Base-Backbone interact. energy: -0.031 local terms energy: -236.798404 where: bonds (distance) C4'-P energy: -43.062 bonds (distance) P-C4' energy: -44.521 flat angles C4'-P-C4' energy: -44.566 flat angles P-C4'-P energy: -32.326 tors. eta vs tors. theta energy: -72.323 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -853.392960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.392960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.392960 (E_RNA) where: Base-Base interactions energy: -486.047 where: short stacking energy: -218.210 Base-Backbone interact. energy: -0.735 local terms energy: -231.610423 where: bonds (distance) C4'-P energy: -37.380 bonds (distance) P-C4' energy: -50.290 flat angles C4'-P-C4' energy: -52.880 flat angles P-C4'-P energy: -30.907 tors. eta vs tors. theta energy: -60.153 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -840.788807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.788807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.588807 (E_RNA) where: Base-Base interactions energy: -479.919 where: short stacking energy: -208.031 Base-Backbone interact. energy: 0.396 local terms energy: -228.065278 where: bonds (distance) C4'-P energy: -44.009 bonds (distance) P-C4' energy: -54.943 flat angles C4'-P-C4' energy: -45.543 flat angles P-C4'-P energy: -30.626 tors. eta vs tors. theta energy: -52.944 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -807.738781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.738781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.138781 (E_RNA) where: Base-Base interactions energy: -458.506 where: short stacking energy: -191.178 Base-Backbone interact. energy: 0.033 local terms energy: -219.664920 where: bonds (distance) C4'-P energy: -47.052 bonds (distance) P-C4' energy: -42.794 flat angles C4'-P-C4' energy: -51.170 flat angles P-C4'-P energy: -26.546 tors. eta vs tors. theta energy: -52.103 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -764.872854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.872854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.072854 (E_RNA) where: Base-Base interactions energy: -427.235 where: short stacking energy: -176.486 Base-Backbone interact. energy: 1.421 local terms energy: -211.259353 where: bonds (distance) C4'-P energy: -37.567 bonds (distance) P-C4' energy: -44.994 flat angles C4'-P-C4' energy: -45.735 flat angles P-C4'-P energy: -38.404 tors. eta vs tors. theta energy: -44.559 Dist. restrs. and SS energy: -127.800 (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: 348 Temperature: 0.900000 Total energy: -1100.423607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.423607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.623607 (E_RNA) where: Base-Base interactions energy: -670.885 where: short stacking energy: -282.105 Base-Backbone interact. energy: -0.181 local terms energy: -292.557307 where: bonds (distance) C4'-P energy: -52.520 bonds (distance) P-C4' energy: -55.201 flat angles C4'-P-C4' energy: -62.372 flat angles P-C4'-P energy: -37.927 tors. eta vs tors. theta energy: -84.537 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -1077.363898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.363898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.563898 (E_RNA) where: Base-Base interactions energy: -648.213 where: short stacking energy: -282.498 Base-Backbone interact. energy: -0.843 local terms energy: -291.508766 where: bonds (distance) C4'-P energy: -55.289 bonds (distance) P-C4' energy: -51.303 flat angles C4'-P-C4' energy: -63.507 flat angles P-C4'-P energy: -40.415 tors. eta vs tors. theta energy: -80.996 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -1057.424402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.424402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.624402 (E_RNA) where: Base-Base interactions energy: -633.845 where: short stacking energy: -277.796 Base-Backbone interact. energy: -0.612 local terms energy: -286.167323 where: bonds (distance) C4'-P energy: -49.863 bonds (distance) P-C4' energy: -55.319 flat angles C4'-P-C4' energy: -54.634 flat angles P-C4'-P energy: -43.142 tors. eta vs tors. theta energy: -83.210 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -986.918557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.918557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.718557 (E_RNA) where: Base-Base interactions energy: -585.699 where: short stacking energy: -257.148 Base-Backbone interact. energy: -0.209 local terms energy: -267.811058 where: bonds (distance) C4'-P energy: -45.782 bonds (distance) P-C4' energy: -51.922 flat angles C4'-P-C4' energy: -58.319 flat angles P-C4'-P energy: -39.218 tors. eta vs tors. theta energy: -72.570 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -971.925336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.925336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.925336 (E_RNA) where: Base-Base interactions energy: -583.313 where: short stacking energy: -243.497 Base-Backbone interact. energy: -0.476 local terms energy: -253.136463 where: bonds (distance) C4'-P energy: -47.739 bonds (distance) P-C4' energy: -44.835 flat angles C4'-P-C4' energy: -52.332 flat angles P-C4'-P energy: -38.160 tors. eta vs tors. theta energy: -70.071 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -984.371014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.371014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.971014 (E_RNA) where: Base-Base interactions energy: -594.921 where: short stacking energy: -250.785 Base-Backbone interact. energy: -0.242 local terms energy: -257.807499 where: bonds (distance) C4'-P energy: -42.701 bonds (distance) P-C4' energy: -51.838 flat angles C4'-P-C4' energy: -52.267 flat angles P-C4'-P energy: -36.835 tors. eta vs tors. theta energy: -74.166 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -844.825104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.825104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.425104 (E_RNA) where: Base-Base interactions energy: -484.309 where: short stacking energy: -209.356 Base-Backbone interact. energy: -1.462 local terms energy: -227.654123 where: bonds (distance) C4'-P energy: -48.612 bonds (distance) P-C4' energy: -49.023 flat angles C4'-P-C4' energy: -44.569 flat angles P-C4'-P energy: -25.936 tors. eta vs tors. theta energy: -59.513 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -829.273447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.273447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.073447 (E_RNA) where: Base-Base interactions energy: -470.031 where: short stacking energy: -208.880 Base-Backbone interact. energy: 0.627 local terms energy: -226.670072 where: bonds (distance) C4'-P energy: -40.362 bonds (distance) P-C4' energy: -45.552 flat angles C4'-P-C4' energy: -50.754 flat angles P-C4'-P energy: -35.270 tors. eta vs tors. theta energy: -54.732 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -767.899341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.899341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.899341 (E_RNA) where: Base-Base interactions energy: -449.335 where: short stacking energy: -195.078 Base-Backbone interact. energy: 0.796 local terms energy: -184.360316 where: bonds (distance) C4'-P energy: -29.874 bonds (distance) P-C4' energy: -44.073 flat angles C4'-P-C4' energy: -42.270 flat angles P-C4'-P energy: -31.581 tors. eta vs tors. theta energy: -36.563 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -783.993001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.993001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.993001 (E_RNA) where: Base-Base interactions energy: -456.693 where: short stacking energy: -189.349 Base-Backbone interact. energy: -1.249 local terms energy: -191.050306 where: bonds (distance) C4'-P energy: -34.489 bonds (distance) P-C4' energy: -34.618 flat angles C4'-P-C4' energy: -38.590 flat angles P-C4'-P energy: -32.436 tors. eta vs tors. theta energy: -50.917 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -1093.325789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.325789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.325789 (E_RNA) where: Base-Base interactions energy: -665.347 where: short stacking energy: -269.471 Base-Backbone interact. energy: -1.673 local terms energy: -291.305875 where: bonds (distance) C4'-P energy: -52.029 bonds (distance) P-C4' energy: -55.232 flat angles C4'-P-C4' energy: -61.099 flat angles P-C4'-P energy: -43.671 tors. eta vs tors. theta energy: -79.275 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -1080.884819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.884819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.884819 (E_RNA) where: Base-Base interactions energy: -660.979 where: short stacking energy: -292.685 Base-Backbone interact. energy: -1.032 local terms energy: -283.873864 where: bonds (distance) C4'-P energy: -53.085 bonds (distance) P-C4' energy: -48.320 flat angles C4'-P-C4' energy: -56.269 flat angles P-C4'-P energy: -41.622 tors. eta vs tors. theta energy: -84.579 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -1050.739401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.739401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.739401 (E_RNA) where: Base-Base interactions energy: -643.095 where: short stacking energy: -281.523 Base-Backbone interact. energy: -0.301 local terms energy: -272.343545 where: bonds (distance) C4'-P energy: -45.833 bonds (distance) P-C4' energy: -49.025 flat angles C4'-P-C4' energy: -57.698 flat angles P-C4'-P energy: -35.107 tors. eta vs tors. theta energy: -84.680 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -1003.597056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.597056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.597056 (E_RNA) where: Base-Base interactions energy: -601.216 where: short stacking energy: -246.150 Base-Backbone interact. energy: -1.208 local terms energy: -266.172837 where: bonds (distance) C4'-P energy: -51.313 bonds (distance) P-C4' energy: -51.925 flat angles C4'-P-C4' energy: -48.733 flat angles P-C4'-P energy: -42.105 tors. eta vs tors. theta energy: -72.097 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -971.459557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.459557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.459557 (E_RNA) where: Base-Base interactions energy: -566.970 where: short stacking energy: -246.012 Base-Backbone interact. energy: -0.328 local terms energy: -269.161670 where: bonds (distance) C4'-P energy: -51.803 bonds (distance) P-C4' energy: -47.848 flat angles C4'-P-C4' energy: -53.531 flat angles P-C4'-P energy: -45.069 tors. eta vs tors. theta energy: -70.911 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -968.063896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.063896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.263896 (E_RNA) where: Base-Base interactions energy: -581.268 where: short stacking energy: -246.948 Base-Backbone interact. energy: -1.311 local terms energy: -248.685014 where: bonds (distance) C4'-P energy: -55.218 bonds (distance) P-C4' energy: -47.544 flat angles C4'-P-C4' energy: -52.530 flat angles P-C4'-P energy: -28.462 tors. eta vs tors. theta energy: -64.930 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -849.016214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.016214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.016214 (E_RNA) where: Base-Base interactions energy: -483.877 where: short stacking energy: -208.489 Base-Backbone interact. energy: 0.576 local terms energy: -230.714472 where: bonds (distance) C4'-P energy: -45.499 bonds (distance) P-C4' energy: -43.108 flat angles C4'-P-C4' energy: -57.275 flat angles P-C4'-P energy: -32.102 tors. eta vs tors. theta energy: -52.729 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -828.151164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.151164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.751164 (E_RNA) where: Base-Base interactions energy: -467.614 where: short stacking energy: -202.998 Base-Backbone interact. energy: -0.564 local terms energy: -228.573526 where: bonds (distance) C4'-P energy: -42.451 bonds (distance) P-C4' energy: -56.984 flat angles C4'-P-C4' energy: -54.634 flat angles P-C4'-P energy: -27.267 tors. eta vs tors. theta energy: -47.237 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -780.122345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.122345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.322345 (E_RNA) where: Base-Base interactions energy: -433.032 where: short stacking energy: -190.952 Base-Backbone interact. energy: -0.030 local terms energy: -210.260741 where: bonds (distance) C4'-P energy: -30.539 bonds (distance) P-C4' energy: -50.860 flat angles C4'-P-C4' energy: -46.122 flat angles P-C4'-P energy: -35.350 tors. eta vs tors. theta energy: -47.390 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -799.645852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.645852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.645852 (E_RNA) where: Base-Base interactions energy: -446.915 where: short stacking energy: -193.645 Base-Backbone interact. energy: -1.069 local terms energy: -216.661192 where: bonds (distance) C4'-P energy: -38.754 bonds (distance) P-C4' energy: -37.677 flat angles C4'-P-C4' energy: -54.027 flat angles P-C4'-P energy: -31.630 tors. eta vs tors. theta energy: -54.573 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -1103.711207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.711207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.711207 (E_RNA) where: Base-Base interactions energy: -687.107 where: short stacking energy: -289.950 Base-Backbone interact. energy: -0.180 local terms energy: -281.424237 where: bonds (distance) C4'-P energy: -59.950 bonds (distance) P-C4' energy: -46.437 flat angles C4'-P-C4' energy: -57.628 flat angles P-C4'-P energy: -38.907 tors. eta vs tors. theta energy: -78.503 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -1083.328723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.328723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.528723 (E_RNA) where: Base-Base interactions energy: -652.587 where: short stacking energy: -277.602 Base-Backbone interact. energy: 1.149 local terms energy: -295.090353 where: bonds (distance) C4'-P energy: -54.052 bonds (distance) P-C4' energy: -52.729 flat angles C4'-P-C4' energy: -62.343 flat angles P-C4'-P energy: -39.038 tors. eta vs tors. theta energy: -86.929 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -1055.709501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.709501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.709501 (E_RNA) where: Base-Base interactions energy: -644.427 where: short stacking energy: -275.084 Base-Backbone interact. energy: 0.966 local terms energy: -277.248019 where: bonds (distance) C4'-P energy: -46.151 bonds (distance) P-C4' energy: -55.177 flat angles C4'-P-C4' energy: -51.876 flat angles P-C4'-P energy: -39.847 tors. eta vs tors. theta energy: -84.196 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -999.865670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.865670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.665670 (E_RNA) where: Base-Base interactions energy: -603.086 where: short stacking energy: -246.615 Base-Backbone interact. energy: 0.862 local terms energy: -264.441603 where: bonds (distance) C4'-P energy: -49.624 bonds (distance) P-C4' energy: -51.658 flat angles C4'-P-C4' energy: -47.424 flat angles P-C4'-P energy: -44.279 tors. eta vs tors. theta energy: -71.456 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -1007.284263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.284263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.084263 (E_RNA) where: Base-Base interactions energy: -624.522 where: short stacking energy: -278.586 Base-Backbone interact. energy: -0.064 local terms energy: -249.498326 where: bonds (distance) C4'-P energy: -47.388 bonds (distance) P-C4' energy: -35.459 flat angles C4'-P-C4' energy: -57.481 flat angles P-C4'-P energy: -33.337 tors. eta vs tors. theta energy: -75.833 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -1003.408109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.408109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.008109 (E_RNA) where: Base-Base interactions energy: -604.207 where: short stacking energy: -259.333 Base-Backbone interact. energy: -0.810 local terms energy: -266.991455 where: bonds (distance) C4'-P energy: -40.132 bonds (distance) P-C4' energy: -54.886 flat angles C4'-P-C4' energy: -50.708 flat angles P-C4'-P energy: -39.380 tors. eta vs tors. theta energy: -81.885 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -847.597986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.597986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.597986 (E_RNA) where: Base-Base interactions energy: -481.844 where: short stacking energy: -205.649 Base-Backbone interact. energy: -0.960 local terms energy: -229.793742 where: bonds (distance) C4'-P energy: -47.590 bonds (distance) P-C4' energy: -49.178 flat angles C4'-P-C4' energy: -41.977 flat angles P-C4'-P energy: -35.331 tors. eta vs tors. theta energy: -55.718 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -804.817894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.817894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.617894 (E_RNA) where: Base-Base interactions energy: -465.711 where: short stacking energy: -191.663 Base-Backbone interact. energy: -1.121 local terms energy: -204.785427 where: bonds (distance) C4'-P energy: -40.499 bonds (distance) P-C4' energy: -35.009 flat angles C4'-P-C4' energy: -40.185 flat angles P-C4'-P energy: -43.390 tors. eta vs tors. theta energy: -45.702 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -791.928575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.928575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.528575 (E_RNA) where: Base-Base interactions energy: -446.912 where: short stacking energy: -187.408 Base-Backbone interact. energy: 1.662 local terms energy: -215.278822 where: bonds (distance) C4'-P energy: -49.307 bonds (distance) P-C4' energy: -34.696 flat angles C4'-P-C4' energy: -51.833 flat angles P-C4'-P energy: -29.335 tors. eta vs tors. theta energy: -50.107 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -763.000946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.000946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.400946 (E_RNA) where: Base-Base interactions energy: -429.619 where: short stacking energy: -190.731 Base-Backbone interact. energy: 1.754 local terms energy: -205.536210 where: bonds (distance) C4'-P energy: -47.436 bonds (distance) P-C4' energy: -43.003 flat angles C4'-P-C4' energy: -42.405 flat angles P-C4'-P energy: -29.520 tors. eta vs tors. theta energy: -43.173 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -1100.995692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.995692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.795692 (E_RNA) where: Base-Base interactions energy: -670.584 where: short stacking energy: -280.890 Base-Backbone interact. energy: -0.040 local terms energy: -297.171778 where: bonds (distance) C4'-P energy: -65.238 bonds (distance) P-C4' energy: -54.868 flat angles C4'-P-C4' energy: -55.937 flat angles P-C4'-P energy: -42.472 tors. eta vs tors. theta energy: -78.656 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -1076.882365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.882365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.082365 (E_RNA) where: Base-Base interactions energy: -653.406 where: short stacking energy: -285.711 Base-Backbone interact. energy: 0.007 local terms energy: -286.682625 where: bonds (distance) C4'-P energy: -53.978 bonds (distance) P-C4' energy: -51.465 flat angles C4'-P-C4' energy: -56.908 flat angles P-C4'-P energy: -43.391 tors. eta vs tors. theta energy: -80.941 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -1046.997128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.997128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.997128 (E_RNA) where: Base-Base interactions energy: -630.277 where: short stacking energy: -263.786 Base-Backbone interact. energy: -0.114 local terms energy: -281.605961 where: bonds (distance) C4'-P energy: -45.811 bonds (distance) P-C4' energy: -53.445 flat angles C4'-P-C4' energy: -62.185 flat angles P-C4'-P energy: -35.553 tors. eta vs tors. theta energy: -84.612 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -1013.549725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.549725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.749725 (E_RNA) where: Base-Base interactions energy: -619.734 where: short stacking energy: -257.680 Base-Backbone interact. energy: -0.347 local terms energy: -256.669077 where: bonds (distance) C4'-P energy: -39.857 bonds (distance) P-C4' energy: -50.598 flat angles C4'-P-C4' energy: -59.709 flat angles P-C4'-P energy: -37.553 tors. eta vs tors. theta energy: -68.952 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -997.474009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.474009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.674009 (E_RNA) where: Base-Base interactions energy: -595.118 where: short stacking energy: -263.053 Base-Backbone interact. energy: -0.413 local terms energy: -265.142826 where: bonds (distance) C4'-P energy: -49.104 bonds (distance) P-C4' energy: -50.276 flat angles C4'-P-C4' energy: -54.105 flat angles P-C4'-P energy: -34.735 tors. eta vs tors. theta energy: -76.923 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -995.290022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.290022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.090022 (E_RNA) where: Base-Base interactions energy: -618.304 where: short stacking energy: -249.509 Base-Backbone interact. energy: -0.557 local terms energy: -243.229018 where: bonds (distance) C4'-P energy: -45.422 bonds (distance) P-C4' energy: -34.130 flat angles C4'-P-C4' energy: -49.939 flat angles P-C4'-P energy: -41.766 tors. eta vs tors. theta energy: -71.973 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -857.174002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.174002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.374002 (E_RNA) where: Base-Base interactions energy: -493.064 where: short stacking energy: -220.395 Base-Backbone interact. energy: -0.355 local terms energy: -226.954639 where: bonds (distance) C4'-P energy: -47.752 bonds (distance) P-C4' energy: -46.751 flat angles C4'-P-C4' energy: -41.499 flat angles P-C4'-P energy: -32.541 tors. eta vs tors. theta energy: -58.411 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -812.730277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.730277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.730277 (E_RNA) where: Base-Base interactions energy: -469.534 where: short stacking energy: -185.547 Base-Backbone interact. energy: 0.089 local terms energy: -208.285269 where: bonds (distance) C4'-P energy: -38.210 bonds (distance) P-C4' energy: -45.613 flat angles C4'-P-C4' energy: -48.135 flat angles P-C4'-P energy: -35.008 tors. eta vs tors. theta energy: -41.319 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -813.439902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.439902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.439902 (E_RNA) where: Base-Base interactions energy: -445.687 where: short stacking energy: -172.869 Base-Backbone interact. energy: -0.412 local terms energy: -232.340876 where: bonds (distance) C4'-P energy: -47.444 bonds (distance) P-C4' energy: -50.875 flat angles C4'-P-C4' energy: -52.702 flat angles P-C4'-P energy: -31.301 tors. eta vs tors. theta energy: -50.019 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -763.247350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.247350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.247350 (E_RNA) where: Base-Base interactions energy: -428.423 where: short stacking energy: -178.224 Base-Backbone interact. energy: -1.131 local terms energy: -198.693439 where: bonds (distance) C4'-P energy: -43.213 bonds (distance) P-C4' energy: -37.330 flat angles C4'-P-C4' energy: -46.506 flat angles P-C4'-P energy: -24.635 tors. eta vs tors. theta energy: -47.010 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -1093.908269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.908269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.108269 (E_RNA) where: Base-Base interactions energy: -677.964 where: short stacking energy: -274.771 Base-Backbone interact. energy: -0.483 local terms energy: -278.661347 where: bonds (distance) C4'-P energy: -47.453 bonds (distance) P-C4' energy: -52.445 flat angles C4'-P-C4' energy: -58.562 flat angles P-C4'-P energy: -37.702 tors. eta vs tors. theta energy: -82.499 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -1096.115146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.115146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.315146 (E_RNA) where: Base-Base interactions energy: -662.766 where: short stacking energy: -276.872 Base-Backbone interact. energy: -0.504 local terms energy: -296.046064 where: bonds (distance) C4'-P energy: -60.391 bonds (distance) P-C4' energy: -55.737 flat angles C4'-P-C4' energy: -56.961 flat angles P-C4'-P energy: -41.049 tors. eta vs tors. theta energy: -81.908 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -1046.055288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.055288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.655288 (E_RNA) where: Base-Base interactions energy: -629.663 where: short stacking energy: -269.522 Base-Backbone interact. energy: -0.380 local terms energy: -284.612065 where: bonds (distance) C4'-P energy: -45.738 bonds (distance) P-C4' energy: -50.005 flat angles C4'-P-C4' energy: -56.245 flat angles P-C4'-P energy: -47.829 tors. eta vs tors. theta energy: -84.794 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -1029.227049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.227049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.427049 (E_RNA) where: Base-Base interactions energy: -635.189 where: short stacking energy: -271.987 Base-Backbone interact. energy: 0.020 local terms energy: -257.257156 where: bonds (distance) C4'-P energy: -46.082 bonds (distance) P-C4' energy: -46.520 flat angles C4'-P-C4' energy: -49.105 flat angles P-C4'-P energy: -34.757 tors. eta vs tors. theta energy: -80.793 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -998.318697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.318697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.118697 (E_RNA) where: Base-Base interactions energy: -608.425 where: short stacking energy: -256.358 Base-Backbone interact. energy: -0.469 local terms energy: -256.224922 where: bonds (distance) C4'-P energy: -54.068 bonds (distance) P-C4' energy: -47.440 flat angles C4'-P-C4' energy: -49.987 flat angles P-C4'-P energy: -34.262 tors. eta vs tors. theta energy: -70.468 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -965.600188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.600188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.000188 (E_RNA) where: Base-Base interactions energy: -590.797 where: short stacking energy: -243.695 Base-Backbone interact. energy: -0.340 local terms energy: -244.862575 where: bonds (distance) C4'-P energy: -46.197 bonds (distance) P-C4' energy: -43.576 flat angles C4'-P-C4' energy: -55.272 flat angles P-C4'-P energy: -29.230 tors. eta vs tors. theta energy: -70.588 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -837.548919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.548919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.748919 (E_RNA) where: Base-Base interactions energy: -462.655 where: short stacking energy: -199.453 Base-Backbone interact. energy: -0.879 local terms energy: -237.214913 where: bonds (distance) C4'-P energy: -42.306 bonds (distance) P-C4' energy: -45.044 flat angles C4'-P-C4' energy: -51.098 flat angles P-C4'-P energy: -41.709 tors. eta vs tors. theta energy: -57.058 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -815.234917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.234917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.234917 (E_RNA) where: Base-Base interactions energy: -471.404 where: short stacking energy: -204.535 Base-Backbone interact. energy: -0.957 local terms energy: -207.874439 where: bonds (distance) C4'-P energy: -38.966 bonds (distance) P-C4' energy: -30.221 flat angles C4'-P-C4' energy: -51.978 flat angles P-C4'-P energy: -34.485 tors. eta vs tors. theta energy: -52.223 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -800.288908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.288908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.288908 (E_RNA) where: Base-Base interactions energy: -443.680 where: short stacking energy: -191.538 Base-Backbone interact. energy: -0.661 local terms energy: -220.947780 where: bonds (distance) C4'-P energy: -45.164 bonds (distance) P-C4' energy: -46.211 flat angles C4'-P-C4' energy: -40.896 flat angles P-C4'-P energy: -33.347 tors. eta vs tors. theta energy: -55.329 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -773.588532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.588532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.388532 (E_RNA) where: Base-Base interactions energy: -433.040 where: short stacking energy: -183.561 Base-Backbone interact. energy: -0.001 local terms energy: -207.347573 where: bonds (distance) C4'-P energy: -41.385 bonds (distance) P-C4' energy: -47.113 flat angles C4'-P-C4' energy: -48.761 flat angles P-C4'-P energy: -27.519 tors. eta vs tors. theta energy: -42.570 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -1105.166091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.166091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.166091 (E_RNA) where: Base-Base interactions energy: -679.001 where: short stacking energy: -280.556 Base-Backbone interact. energy: -0.850 local terms energy: -290.315327 where: bonds (distance) C4'-P energy: -53.870 bonds (distance) P-C4' energy: -49.409 flat angles C4'-P-C4' energy: -62.286 flat angles P-C4'-P energy: -42.484 tors. eta vs tors. theta energy: -82.266 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -1064.431383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.431383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.631383 (E_RNA) where: Base-Base interactions energy: -662.422 where: short stacking energy: -271.789 Base-Backbone interact. energy: -0.161 local terms energy: -265.048363 where: bonds (distance) C4'-P energy: -41.071 bonds (distance) P-C4' energy: -50.146 flat angles C4'-P-C4' energy: -59.551 flat angles P-C4'-P energy: -37.277 tors. eta vs tors. theta energy: -77.003 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -1031.522585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.522585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.722585 (E_RNA) where: Base-Base interactions energy: -625.358 where: short stacking energy: -262.164 Base-Backbone interact. energy: -0.572 local terms energy: -268.792069 where: bonds (distance) C4'-P energy: -50.879 bonds (distance) P-C4' energy: -54.273 flat angles C4'-P-C4' energy: -55.717 flat angles P-C4'-P energy: -35.675 tors. eta vs tors. theta energy: -72.248 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -1048.742144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.742144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.742144 (E_RNA) where: Base-Base interactions energy: -643.312 where: short stacking energy: -275.411 Base-Backbone interact. energy: -0.205 local terms energy: -270.225572 where: bonds (distance) C4'-P energy: -43.513 bonds (distance) P-C4' energy: -47.888 flat angles C4'-P-C4' energy: -57.595 flat angles P-C4'-P energy: -39.487 tors. eta vs tors. theta energy: -81.742 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -1010.765532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.765532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.965532 (E_RNA) where: Base-Base interactions energy: -618.132 where: short stacking energy: -262.119 Base-Backbone interact. energy: -0.535 local terms energy: -255.298122 where: bonds (distance) C4'-P energy: -48.437 bonds (distance) P-C4' energy: -46.168 flat angles C4'-P-C4' energy: -54.182 flat angles P-C4'-P energy: -36.536 tors. eta vs tors. theta energy: -69.976 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -981.532905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.532905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.532905 (E_RNA) where: Base-Base interactions energy: -601.580 where: short stacking energy: -238.430 Base-Backbone interact. energy: -2.393 local terms energy: -242.559544 where: bonds (distance) C4'-P energy: -50.819 bonds (distance) P-C4' energy: -43.506 flat angles C4'-P-C4' energy: -54.465 flat angles P-C4'-P energy: -25.943 tors. eta vs tors. theta energy: -67.827 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -844.804386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.804386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.604386 (E_RNA) where: Base-Base interactions energy: -471.734 where: short stacking energy: -190.603 Base-Backbone interact. energy: -1.372 local terms energy: -238.498144 where: bonds (distance) C4'-P energy: -46.160 bonds (distance) P-C4' energy: -53.811 flat angles C4'-P-C4' energy: -56.915 flat angles P-C4'-P energy: -31.072 tors. eta vs tors. theta energy: -50.540 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -835.299454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.299454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.299454 (E_RNA) where: Base-Base interactions energy: -485.988 where: short stacking energy: -213.316 Base-Backbone interact. energy: -0.828 local terms energy: -213.483373 where: bonds (distance) C4'-P energy: -50.495 bonds (distance) P-C4' energy: -38.255 flat angles C4'-P-C4' energy: -45.727 flat angles P-C4'-P energy: -22.371 tors. eta vs tors. theta energy: -56.635 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -815.921617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.921617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.721617 (E_RNA) where: Base-Base interactions energy: -472.910 where: short stacking energy: -192.641 Base-Backbone interact. energy: -0.689 local terms energy: -209.122557 where: bonds (distance) C4'-P energy: -51.779 bonds (distance) P-C4' energy: -35.662 flat angles C4'-P-C4' energy: -45.501 flat angles P-C4'-P energy: -21.482 tors. eta vs tors. theta energy: -54.698 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -775.590349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.590349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.590349 (E_RNA) where: Base-Base interactions energy: -441.675 where: short stacking energy: -177.137 Base-Backbone interact. energy: -0.312 local terms energy: -198.603489 where: bonds (distance) C4'-P energy: -34.265 bonds (distance) P-C4' energy: -48.546 flat angles C4'-P-C4' energy: -40.645 flat angles P-C4'-P energy: -31.113 tors. eta vs tors. theta energy: -44.034 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -1111.271687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.271687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.271687 (E_RNA) where: Base-Base interactions energy: -691.762 where: short stacking energy: -288.777 Base-Backbone interact. energy: -0.935 local terms energy: -283.574006 where: bonds (distance) C4'-P energy: -49.379 bonds (distance) P-C4' energy: -53.386 flat angles C4'-P-C4' energy: -57.818 flat angles P-C4'-P energy: -39.444 tors. eta vs tors. theta energy: -83.548 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -1074.823497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.823497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.823497 (E_RNA) where: Base-Base interactions energy: -655.163 where: short stacking energy: -297.711 Base-Backbone interact. energy: -1.063 local terms energy: -283.598054 where: bonds (distance) C4'-P energy: -47.537 bonds (distance) P-C4' energy: -50.082 flat angles C4'-P-C4' energy: -57.879 flat angles P-C4'-P energy: -38.083 tors. eta vs tors. theta energy: -90.017 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -1044.156678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.156678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.356678 (E_RNA) where: Base-Base interactions energy: -644.995 where: short stacking energy: -274.924 Base-Backbone interact. energy: 0.158 local terms energy: -262.520276 where: bonds (distance) C4'-P energy: -40.246 bonds (distance) P-C4' energy: -50.971 flat angles C4'-P-C4' energy: -59.215 flat angles P-C4'-P energy: -37.842 tors. eta vs tors. theta energy: -74.246 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -1027.733618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.733618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.733618 (E_RNA) where: Base-Base interactions energy: -621.459 where: short stacking energy: -271.036 Base-Backbone interact. energy: -0.263 local terms energy: -271.012255 where: bonds (distance) C4'-P energy: -43.954 bonds (distance) P-C4' energy: -54.601 flat angles C4'-P-C4' energy: -51.070 flat angles P-C4'-P energy: -35.509 tors. eta vs tors. theta energy: -85.878 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -996.434620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.434620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.434620 (E_RNA) where: Base-Base interactions energy: -593.114 where: short stacking energy: -260.984 Base-Backbone interact. energy: -0.656 local terms energy: -267.664836 where: bonds (distance) C4'-P energy: -47.444 bonds (distance) P-C4' energy: -52.594 flat angles C4'-P-C4' energy: -54.920 flat angles P-C4'-P energy: -40.762 tors. eta vs tors. theta energy: -71.945 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -978.027824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.027824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.227824 (E_RNA) where: Base-Base interactions energy: -586.855 where: short stacking energy: -248.820 Base-Backbone interact. energy: 0.160 local terms energy: -254.533118 where: bonds (distance) C4'-P energy: -49.944 bonds (distance) P-C4' energy: -54.625 flat angles C4'-P-C4' energy: -45.564 flat angles P-C4'-P energy: -29.585 tors. eta vs tors. theta energy: -74.815 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -853.072300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.072300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.872300 (E_RNA) where: Base-Base interactions energy: -481.107 where: short stacking energy: -209.414 Base-Backbone interact. energy: -0.660 local terms energy: -238.105758 where: bonds (distance) C4'-P energy: -39.748 bonds (distance) P-C4' energy: -49.554 flat angles C4'-P-C4' energy: -55.883 flat angles P-C4'-P energy: -36.114 tors. eta vs tors. theta energy: -56.807 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -821.914970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.914970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.914970 (E_RNA) where: Base-Base interactions energy: -485.246 where: short stacking energy: -193.843 Base-Backbone interact. energy: -1.193 local terms energy: -200.475360 where: bonds (distance) C4'-P energy: -40.301 bonds (distance) P-C4' energy: -41.372 flat angles C4'-P-C4' energy: -39.886 flat angles P-C4'-P energy: -29.836 tors. eta vs tors. theta energy: -49.080 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -831.747167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.747167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.547167 (E_RNA) where: Base-Base interactions energy: -479.292 where: short stacking energy: -211.247 Base-Backbone interact. energy: -0.314 local terms energy: -218.941148 where: bonds (distance) C4'-P energy: -27.847 bonds (distance) P-C4' energy: -44.289 flat angles C4'-P-C4' energy: -51.146 flat angles P-C4'-P energy: -32.559 tors. eta vs tors. theta energy: -63.100 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -746.825629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.825629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.025629 (E_RNA) where: Base-Base interactions energy: -401.511 where: short stacking energy: -175.845 Base-Backbone interact. energy: -0.893 local terms energy: -207.622253 where: bonds (distance) C4'-P energy: -43.180 bonds (distance) P-C4' energy: -52.295 flat angles C4'-P-C4' energy: -46.063 flat angles P-C4'-P energy: -23.815 tors. eta vs tors. theta energy: -42.269 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -1107.387124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.387124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.587124 (E_RNA) where: Base-Base interactions energy: -686.130 where: short stacking energy: -272.653 Base-Backbone interact. energy: -1.328 local terms energy: -283.129374 where: bonds (distance) C4'-P energy: -47.126 bonds (distance) P-C4' energy: -56.156 flat angles C4'-P-C4' energy: -61.584 flat angles P-C4'-P energy: -42.307 tors. eta vs tors. theta energy: -75.957 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -1049.569223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.569223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.769223 (E_RNA) where: Base-Base interactions energy: -639.409 where: short stacking energy: -267.636 Base-Backbone interact. energy: -0.349 local terms energy: -273.011499 where: bonds (distance) C4'-P energy: -40.504 bonds (distance) P-C4' energy: -59.535 flat angles C4'-P-C4' energy: -62.751 flat angles P-C4'-P energy: -40.202 tors. eta vs tors. theta energy: -70.019 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -1060.087556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.087556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.287556 (E_RNA) where: Base-Base interactions energy: -634.401 where: short stacking energy: -279.327 Base-Backbone interact. energy: -0.263 local terms energy: -288.623783 where: bonds (distance) C4'-P energy: -47.936 bonds (distance) P-C4' energy: -57.710 flat angles C4'-P-C4' energy: -60.660 flat angles P-C4'-P energy: -41.890 tors. eta vs tors. theta energy: -80.427 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -1043.512915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.512915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.712915 (E_RNA) where: Base-Base interactions energy: -634.243 where: short stacking energy: -284.116 Base-Backbone interact. energy: -0.012 local terms energy: -272.457516 where: bonds (distance) C4'-P energy: -37.692 bonds (distance) P-C4' energy: -47.915 flat angles C4'-P-C4' energy: -59.034 flat angles P-C4'-P energy: -39.341 tors. eta vs tors. theta energy: -88.476 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -996.125704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.125704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.325704 (E_RNA) where: Base-Base interactions energy: -600.002 where: short stacking energy: -256.846 Base-Backbone interact. energy: -0.559 local terms energy: -258.765052 where: bonds (distance) C4'-P energy: -51.528 bonds (distance) P-C4' energy: -41.826 flat angles C4'-P-C4' energy: -59.320 flat angles P-C4'-P energy: -31.279 tors. eta vs tors. theta energy: -74.812 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -945.891662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.891662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.491662 (E_RNA) where: Base-Base interactions energy: -574.751 where: short stacking energy: -239.066 Base-Backbone interact. energy: -0.205 local terms energy: -239.535559 where: bonds (distance) C4'-P energy: -48.329 bonds (distance) P-C4' energy: -48.053 flat angles C4'-P-C4' energy: -42.657 flat angles P-C4'-P energy: -36.417 tors. eta vs tors. theta energy: -64.081 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -862.738209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.738209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.538209 (E_RNA) where: Base-Base interactions energy: -500.407 where: short stacking energy: -225.550 Base-Backbone interact. energy: -0.237 local terms energy: -228.894320 where: bonds (distance) C4'-P energy: -52.005 bonds (distance) P-C4' energy: -41.972 flat angles C4'-P-C4' energy: -46.047 flat angles P-C4'-P energy: -27.696 tors. eta vs tors. theta energy: -61.175 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -851.669116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.669116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.869116 (E_RNA) where: Base-Base interactions energy: -491.982 where: short stacking energy: -205.036 Base-Backbone interact. energy: -0.242 local terms energy: -222.645100 where: bonds (distance) C4'-P energy: -50.929 bonds (distance) P-C4' energy: -42.484 flat angles C4'-P-C4' energy: -52.621 flat angles P-C4'-P energy: -21.930 tors. eta vs tors. theta energy: -54.679 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -811.934736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.934736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.534736 (E_RNA) where: Base-Base interactions energy: -462.397 where: short stacking energy: -188.432 Base-Backbone interact. energy: -2.135 local terms energy: -216.002094 where: bonds (distance) C4'-P energy: -38.807 bonds (distance) P-C4' energy: -41.763 flat angles C4'-P-C4' energy: -54.407 flat angles P-C4'-P energy: -33.975 tors. eta vs tors. theta energy: -47.050 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -750.555109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.555109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.755109 (E_RNA) where: Base-Base interactions energy: -419.223 where: short stacking energy: -175.806 Base-Backbone interact. energy: 0.046 local terms energy: -194.577811 where: bonds (distance) C4'-P energy: -35.797 bonds (distance) P-C4' energy: -38.777 flat angles C4'-P-C4' energy: -45.830 flat angles P-C4'-P energy: -35.311 tors. eta vs tors. theta energy: -38.863 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -1091.395455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.395455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.595455 (E_RNA) where: Base-Base interactions energy: -656.971 where: short stacking energy: -286.645 Base-Backbone interact. energy: -0.680 local terms energy: -296.945076 where: bonds (distance) C4'-P energy: -53.549 bonds (distance) P-C4' energy: -56.991 flat angles C4'-P-C4' energy: -55.987 flat angles P-C4'-P energy: -47.587 tors. eta vs tors. theta energy: -82.831 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -1069.393401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.393401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.993401 (E_RNA) where: Base-Base interactions energy: -654.435 where: short stacking energy: -275.601 Base-Backbone interact. energy: 0.230 local terms energy: -283.787793 where: bonds (distance) C4'-P energy: -59.546 bonds (distance) P-C4' energy: -53.332 flat angles C4'-P-C4' energy: -50.699 flat angles P-C4'-P energy: -39.148 tors. eta vs tors. theta energy: -81.063 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -1056.017821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.017821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.017821 (E_RNA) where: Base-Base interactions energy: -648.703 where: short stacking energy: -274.419 Base-Backbone interact. energy: -0.291 local terms energy: -272.023738 where: bonds (distance) C4'-P energy: -46.927 bonds (distance) P-C4' energy: -48.715 flat angles C4'-P-C4' energy: -55.710 flat angles P-C4'-P energy: -40.738 tors. eta vs tors. theta energy: -79.934 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -1043.357631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.357631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.357631 (E_RNA) where: Base-Base interactions energy: -643.775 where: short stacking energy: -282.359 Base-Backbone interact. energy: -0.051 local terms energy: -264.531092 where: bonds (distance) C4'-P energy: -35.395 bonds (distance) P-C4' energy: -47.058 flat angles C4'-P-C4' energy: -59.130 flat angles P-C4'-P energy: -41.750 tors. eta vs tors. theta energy: -81.198 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -989.129010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.129010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.129010 (E_RNA) where: Base-Base interactions energy: -606.299 where: short stacking energy: -251.064 Base-Backbone interact. energy: -0.406 local terms energy: -247.423674 where: bonds (distance) C4'-P energy: -38.019 bonds (distance) P-C4' energy: -46.138 flat angles C4'-P-C4' energy: -55.926 flat angles P-C4'-P energy: -34.996 tors. eta vs tors. theta energy: -72.345 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -977.353504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.353504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.353504 (E_RNA) where: Base-Base interactions energy: -591.593 where: short stacking energy: -249.712 Base-Backbone interact. energy: -0.192 local terms energy: -250.568393 where: bonds (distance) C4'-P energy: -39.868 bonds (distance) P-C4' energy: -53.511 flat angles C4'-P-C4' energy: -46.253 flat angles P-C4'-P energy: -31.450 tors. eta vs tors. theta energy: -79.486 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -861.177926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.177926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.777926 (E_RNA) where: Base-Base interactions energy: -487.076 where: short stacking energy: -198.293 Base-Backbone interact. energy: -0.496 local terms energy: -242.206369 where: bonds (distance) C4'-P energy: -47.681 bonds (distance) P-C4' energy: -49.317 flat angles C4'-P-C4' energy: -49.259 flat angles P-C4'-P energy: -35.637 tors. eta vs tors. theta energy: -60.313 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -839.978914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.978914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.778914 (E_RNA) where: Base-Base interactions energy: -483.664 where: short stacking energy: -194.877 Base-Backbone interact. energy: -0.259 local terms energy: -222.855565 where: bonds (distance) C4'-P energy: -48.930 bonds (distance) P-C4' energy: -46.058 flat angles C4'-P-C4' energy: -43.398 flat angles P-C4'-P energy: -27.834 tors. eta vs tors. theta energy: -56.636 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -849.157683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.157683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.357683 (E_RNA) where: Base-Base interactions energy: -475.512 where: short stacking energy: -212.208 Base-Backbone interact. energy: -0.671 local terms energy: -236.174423 where: bonds (distance) C4'-P energy: -43.676 bonds (distance) P-C4' energy: -52.582 flat angles C4'-P-C4' energy: -54.028 flat angles P-C4'-P energy: -33.814 tors. eta vs tors. theta energy: -52.074 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -763.615342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.615342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.615342 (E_RNA) where: Base-Base interactions energy: -427.270 where: short stacking energy: -165.033 Base-Backbone interact. energy: -1.679 local terms energy: -199.666602 where: bonds (distance) C4'-P energy: -44.822 bonds (distance) P-C4' energy: -44.502 flat angles C4'-P-C4' energy: -45.341 flat angles P-C4'-P energy: -26.274 tors. eta vs tors. theta energy: -38.728 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -1104.945331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.945331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.145331 (E_RNA) where: Base-Base interactions energy: -678.522 where: short stacking energy: -296.783 Base-Backbone interact. energy: -0.521 local terms energy: -289.102525 where: bonds (distance) C4'-P energy: -53.742 bonds (distance) P-C4' energy: -47.988 flat angles C4'-P-C4' energy: -62.106 flat angles P-C4'-P energy: -38.545 tors. eta vs tors. theta energy: -86.721 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -1069.345406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.345406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.545406 (E_RNA) where: Base-Base interactions energy: -662.000 where: short stacking energy: -281.285 Base-Backbone interact. energy: -0.221 local terms energy: -270.324283 where: bonds (distance) C4'-P energy: -55.292 bonds (distance) P-C4' energy: -39.479 flat angles C4'-P-C4' energy: -52.290 flat angles P-C4'-P energy: -43.715 tors. eta vs tors. theta energy: -79.550 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -1039.987748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.987748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.987748 (E_RNA) where: Base-Base interactions energy: -631.003 where: short stacking energy: -273.039 Base-Backbone interact. energy: -0.234 local terms energy: -273.750324 where: bonds (distance) C4'-P energy: -43.800 bonds (distance) P-C4' energy: -47.739 flat angles C4'-P-C4' energy: -61.307 flat angles P-C4'-P energy: -35.830 tors. eta vs tors. theta energy: -85.074 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -1027.372807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.372807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.572807 (E_RNA) where: Base-Base interactions energy: -616.798 where: short stacking energy: -265.399 Base-Backbone interact. energy: 0.415 local terms energy: -274.189544 where: bonds (distance) C4'-P energy: -52.973 bonds (distance) P-C4' energy: -54.403 flat angles C4'-P-C4' energy: -52.322 flat angles P-C4'-P energy: -32.944 tors. eta vs tors. theta energy: -81.547 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -991.494285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.494285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.694285 (E_RNA) where: Base-Base interactions energy: -595.826 where: short stacking energy: -244.921 Base-Backbone interact. energy: -0.529 local terms energy: -258.339780 where: bonds (distance) C4'-P energy: -48.497 bonds (distance) P-C4' energy: -48.784 flat angles C4'-P-C4' energy: -55.364 flat angles P-C4'-P energy: -31.707 tors. eta vs tors. theta energy: -73.988 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -946.028733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.028733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.228733 (E_RNA) where: Base-Base interactions energy: -565.731 where: short stacking energy: -229.956 Base-Backbone interact. energy: -1.418 local terms energy: -242.079565 where: bonds (distance) C4'-P energy: -47.519 bonds (distance) P-C4' energy: -46.302 flat angles C4'-P-C4' energy: -46.465 flat angles P-C4'-P energy: -34.011 tors. eta vs tors. theta energy: -67.782 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -869.547775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.547775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.347775 (E_RNA) where: Base-Base interactions energy: -508.029 where: short stacking energy: -224.803 Base-Backbone interact. energy: -1.620 local terms energy: -226.699139 where: bonds (distance) C4'-P energy: -43.090 bonds (distance) P-C4' energy: -53.631 flat angles C4'-P-C4' energy: -40.147 flat angles P-C4'-P energy: -29.247 tors. eta vs tors. theta energy: -60.585 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -840.820545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.820545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.820545 (E_RNA) where: Base-Base interactions energy: -502.935 where: short stacking energy: -213.786 Base-Backbone interact. energy: -0.376 local terms energy: -202.508967 where: bonds (distance) C4'-P energy: -52.869 bonds (distance) P-C4' energy: -38.933 flat angles C4'-P-C4' energy: -39.160 flat angles P-C4'-P energy: -17.807 tors. eta vs tors. theta energy: -53.740 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -806.949822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.949822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.149822 (E_RNA) where: Base-Base interactions energy: -455.696 where: short stacking energy: -196.510 Base-Backbone interact. energy: -0.409 local terms energy: -214.044754 where: bonds (distance) C4'-P energy: -41.162 bonds (distance) P-C4' energy: -47.536 flat angles C4'-P-C4' energy: -46.902 flat angles P-C4'-P energy: -36.544 tors. eta vs tors. theta energy: -41.901 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -775.776217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.776217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.176217 (E_RNA) where: Base-Base interactions energy: -437.509 where: short stacking energy: -175.630 Base-Backbone interact. energy: 2.461 local terms energy: -211.128087 where: bonds (distance) C4'-P energy: -41.457 bonds (distance) P-C4' energy: -48.910 flat angles C4'-P-C4' energy: -48.843 flat angles P-C4'-P energy: -25.144 tors. eta vs tors. theta energy: -46.774 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -1102.952244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.952244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.952244 (E_RNA) where: Base-Base interactions energy: -680.732 where: short stacking energy: -274.112 Base-Backbone interact. energy: -0.517 local terms energy: -286.703538 where: bonds (distance) C4'-P energy: -51.059 bonds (distance) P-C4' energy: -49.631 flat angles C4'-P-C4' energy: -56.909 flat angles P-C4'-P energy: -50.532 tors. eta vs tors. theta energy: -78.573 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -1047.008118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.008118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.008118 (E_RNA) where: Base-Base interactions energy: -646.129 where: short stacking energy: -273.706 Base-Backbone interact. energy: -0.147 local terms energy: -265.732854 where: bonds (distance) C4'-P energy: -42.715 bonds (distance) P-C4' energy: -50.921 flat angles C4'-P-C4' energy: -56.867 flat angles P-C4'-P energy: -39.612 tors. eta vs tors. theta energy: -75.617 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -1050.430286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.430286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.430286 (E_RNA) where: Base-Base interactions energy: -650.643 where: short stacking energy: -279.586 Base-Backbone interact. energy: -0.068 local terms energy: -264.719035 where: bonds (distance) C4'-P energy: -50.098 bonds (distance) P-C4' energy: -38.203 flat angles C4'-P-C4' energy: -54.654 flat angles P-C4'-P energy: -38.090 tors. eta vs tors. theta energy: -83.676 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -1016.507834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.507834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.507834 (E_RNA) where: Base-Base interactions energy: -621.471 where: short stacking energy: -263.876 Base-Backbone interact. energy: -0.227 local terms energy: -259.810346 where: bonds (distance) C4'-P energy: -47.833 bonds (distance) P-C4' energy: -47.190 flat angles C4'-P-C4' energy: -53.931 flat angles P-C4'-P energy: -32.853 tors. eta vs tors. theta energy: -78.003 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -984.920717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.920717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.120717 (E_RNA) where: Base-Base interactions energy: -592.329 where: short stacking energy: -255.525 Base-Backbone interact. energy: 0.114 local terms energy: -255.905465 where: bonds (distance) C4'-P energy: -45.253 bonds (distance) P-C4' energy: -50.127 flat angles C4'-P-C4' energy: -50.199 flat angles P-C4'-P energy: -40.592 tors. eta vs tors. theta energy: -69.735 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -912.349716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.349716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.149716 (E_RNA) where: Base-Base interactions energy: -533.030 where: short stacking energy: -211.729 Base-Backbone interact. energy: -1.702 local terms energy: -244.417081 where: bonds (distance) C4'-P energy: -45.409 bonds (distance) P-C4' energy: -49.455 flat angles C4'-P-C4' energy: -45.416 flat angles P-C4'-P energy: -41.285 tors. eta vs tors. theta energy: -62.852 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -866.846620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.846620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.446620 (E_RNA) where: Base-Base interactions energy: -512.064 where: short stacking energy: -214.827 Base-Backbone interact. energy: -0.875 local terms energy: -222.507518 where: bonds (distance) C4'-P energy: -37.639 bonds (distance) P-C4' energy: -44.778 flat angles C4'-P-C4' energy: -54.271 flat angles P-C4'-P energy: -27.743 tors. eta vs tors. theta energy: -58.076 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -838.117874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.117874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.117874 (E_RNA) where: Base-Base interactions energy: -478.510 where: short stacking energy: -189.242 Base-Backbone interact. energy: -1.363 local terms energy: -223.244988 where: bonds (distance) C4'-P energy: -47.493 bonds (distance) P-C4' energy: -40.516 flat angles C4'-P-C4' energy: -47.739 flat angles P-C4'-P energy: -35.872 tors. eta vs tors. theta energy: -51.626 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -825.564388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.564388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.364388 (E_RNA) where: Base-Base interactions energy: -491.840 where: short stacking energy: -200.226 Base-Backbone interact. energy: 2.188 local terms energy: -202.711910 where: bonds (distance) C4'-P energy: -44.692 bonds (distance) P-C4' energy: -31.771 flat angles C4'-P-C4' energy: -49.510 flat angles P-C4'-P energy: -30.157 tors. eta vs tors. theta energy: -46.582 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -762.510809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.510809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.110809 (E_RNA) where: Base-Base interactions energy: -435.039 where: short stacking energy: -183.241 Base-Backbone interact. energy: -0.708 local terms energy: -195.363237 where: bonds (distance) C4'-P energy: -48.371 bonds (distance) P-C4' energy: -31.667 flat angles C4'-P-C4' energy: -44.524 flat angles P-C4'-P energy: -17.098 tors. eta vs tors. theta energy: -53.704 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -1096.197410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.197410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.397410 (E_RNA) where: Base-Base interactions energy: -672.340 where: short stacking energy: -255.829 Base-Backbone interact. energy: -0.485 local terms energy: -286.572646 where: bonds (distance) C4'-P energy: -54.395 bonds (distance) P-C4' energy: -53.460 flat angles C4'-P-C4' energy: -53.626 flat angles P-C4'-P energy: -44.248 tors. eta vs tors. theta energy: -80.844 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -1074.519889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.519889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.519889 (E_RNA) where: Base-Base interactions energy: -650.675 where: short stacking energy: -279.961 Base-Backbone interact. energy: -1.102 local terms energy: -287.742527 where: bonds (distance) C4'-P energy: -59.131 bonds (distance) P-C4' energy: -51.387 flat angles C4'-P-C4' energy: -55.505 flat angles P-C4'-P energy: -42.681 tors. eta vs tors. theta energy: -79.038 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -1026.597742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.597742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.597742 (E_RNA) where: Base-Base interactions energy: -628.578 where: short stacking energy: -261.160 Base-Backbone interact. energy: -0.212 local terms energy: -262.807199 where: bonds (distance) C4'-P energy: -45.755 bonds (distance) P-C4' energy: -50.969 flat angles C4'-P-C4' energy: -57.071 flat angles P-C4'-P energy: -38.730 tors. eta vs tors. theta energy: -70.282 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -1013.043582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.043582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.043582 (E_RNA) where: Base-Base interactions energy: -601.780 where: short stacking energy: -248.145 Base-Backbone interact. energy: 0.138 local terms energy: -276.401929 where: bonds (distance) C4'-P energy: -59.356 bonds (distance) P-C4' energy: -44.556 flat angles C4'-P-C4' energy: -59.115 flat angles P-C4'-P energy: -36.413 tors. eta vs tors. theta energy: -76.962 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -995.226729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.226729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.026729 (E_RNA) where: Base-Base interactions energy: -597.313 where: short stacking energy: -251.876 Base-Backbone interact. energy: -0.010 local terms energy: -264.703392 where: bonds (distance) C4'-P energy: -52.081 bonds (distance) P-C4' energy: -58.460 flat angles C4'-P-C4' energy: -52.018 flat angles P-C4'-P energy: -36.102 tors. eta vs tors. theta energy: -66.042 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -903.615042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.615042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.615042 (E_RNA) where: Base-Base interactions energy: -535.988 where: short stacking energy: -217.394 Base-Backbone interact. energy: -0.024 local terms energy: -232.603428 where: bonds (distance) C4'-P energy: -41.771 bonds (distance) P-C4' energy: -44.294 flat angles C4'-P-C4' energy: -48.677 flat angles P-C4'-P energy: -32.201 tors. eta vs tors. theta energy: -65.660 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -856.920223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.920223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.120223 (E_RNA) where: Base-Base interactions energy: -485.365 where: short stacking energy: -223.222 Base-Backbone interact. energy: -0.852 local terms energy: -233.902493 where: bonds (distance) C4'-P energy: -47.064 bonds (distance) P-C4' energy: -45.869 flat angles C4'-P-C4' energy: -44.315 flat angles P-C4'-P energy: -40.575 tors. eta vs tors. theta energy: -56.080 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -798.201976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.201976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.401976 (E_RNA) where: Base-Base interactions energy: -449.547 where: short stacking energy: -172.590 Base-Backbone interact. energy: -1.089 local terms energy: -210.765693 where: bonds (distance) C4'-P energy: -45.543 bonds (distance) P-C4' energy: -47.659 flat angles C4'-P-C4' energy: -48.823 flat angles P-C4'-P energy: -34.892 tors. eta vs tors. theta energy: -33.848 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -819.740347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.740347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.740347 (E_RNA) where: Base-Base interactions energy: -452.630 where: short stacking energy: -195.047 Base-Backbone interact. energy: -2.425 local terms energy: -229.684828 where: bonds (distance) C4'-P energy: -47.758 bonds (distance) P-C4' energy: -43.039 flat angles C4'-P-C4' energy: -45.839 flat angles P-C4'-P energy: -33.236 tors. eta vs tors. theta energy: -59.813 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -751.432996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.432996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.632996 (E_RNA) where: Base-Base interactions energy: -404.343 where: short stacking energy: -163.763 Base-Backbone interact. energy: -0.448 local terms energy: -209.842182 where: bonds (distance) C4'-P energy: -49.489 bonds (distance) P-C4' energy: -45.291 flat angles C4'-P-C4' energy: -46.385 flat angles P-C4'-P energy: -32.428 tors. eta vs tors. theta energy: -36.248 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -1104.105362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.105362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.105362 (E_RNA) where: Base-Base interactions energy: -682.707 where: short stacking energy: -286.452 Base-Backbone interact. energy: 0.048 local terms energy: -286.446126 where: bonds (distance) C4'-P energy: -51.438 bonds (distance) P-C4' energy: -49.325 flat angles C4'-P-C4' energy: -63.529 flat angles P-C4'-P energy: -42.329 tors. eta vs tors. theta energy: -79.826 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -1072.866234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.866234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.066234 (E_RNA) where: Base-Base interactions energy: -651.516 where: short stacking energy: -277.256 Base-Backbone interact. energy: -0.854 local terms energy: -283.696400 where: bonds (distance) C4'-P energy: -45.933 bonds (distance) P-C4' energy: -47.012 flat angles C4'-P-C4' energy: -62.939 flat angles P-C4'-P energy: -40.432 tors. eta vs tors. theta energy: -87.379 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -1034.283640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.283640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.083640 (E_RNA) where: Base-Base interactions energy: -624.761 where: short stacking energy: -263.216 Base-Backbone interact. energy: 0.793 local terms energy: -277.115637 where: bonds (distance) C4'-P energy: -54.932 bonds (distance) P-C4' energy: -52.665 flat angles C4'-P-C4' energy: -52.624 flat angles P-C4'-P energy: -45.705 tors. eta vs tors. theta energy: -71.189 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -1007.748319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.748319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.748319 (E_RNA) where: Base-Base interactions energy: -605.321 where: short stacking energy: -256.335 Base-Backbone interact. energy: -0.546 local terms energy: -266.881707 where: bonds (distance) C4'-P energy: -49.616 bonds (distance) P-C4' energy: -51.251 flat angles C4'-P-C4' energy: -52.928 flat angles P-C4'-P energy: -38.671 tors. eta vs tors. theta energy: -74.416 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -1007.135523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.135523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.935523 (E_RNA) where: Base-Base interactions energy: -609.359 where: short stacking energy: -258.290 Base-Backbone interact. energy: 0.354 local terms energy: -264.930053 where: bonds (distance) C4'-P energy: -43.448 bonds (distance) P-C4' energy: -43.740 flat angles C4'-P-C4' energy: -60.718 flat angles P-C4'-P energy: -41.666 tors. eta vs tors. theta energy: -75.357 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -912.352852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.352852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.752852 (E_RNA) where: Base-Base interactions energy: -531.667 where: short stacking energy: -223.838 Base-Backbone interact. energy: -0.458 local terms energy: -250.627551 where: bonds (distance) C4'-P energy: -41.004 bonds (distance) P-C4' energy: -48.290 flat angles C4'-P-C4' energy: -56.861 flat angles P-C4'-P energy: -38.897 tors. eta vs tors. theta energy: -65.575 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -875.878762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.878762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.078762 (E_RNA) where: Base-Base interactions energy: -525.739 where: short stacking energy: -215.981 Base-Backbone interact. energy: 0.221 local terms energy: -213.560558 where: bonds (distance) C4'-P energy: -34.968 bonds (distance) P-C4' energy: -41.912 flat angles C4'-P-C4' energy: -53.555 flat angles P-C4'-P energy: -32.575 tors. eta vs tors. theta energy: -50.550 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -830.974580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.974580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.774580 (E_RNA) where: Base-Base interactions energy: -468.206 where: short stacking energy: -194.626 Base-Backbone interact. energy: -1.016 local terms energy: -228.553297 where: bonds (distance) C4'-P energy: -49.442 bonds (distance) P-C4' energy: -53.720 flat angles C4'-P-C4' energy: -51.665 flat angles P-C4'-P energy: -28.106 tors. eta vs tors. theta energy: -45.622 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -763.187293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.187293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.187293 (E_RNA) where: Base-Base interactions energy: -424.639 where: short stacking energy: -185.829 Base-Backbone interact. energy: -0.686 local terms energy: -202.862033 where: bonds (distance) C4'-P energy: -32.150 bonds (distance) P-C4' energy: -45.358 flat angles C4'-P-C4' energy: -45.498 flat angles P-C4'-P energy: -38.735 tors. eta vs tors. theta energy: -41.122 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -802.152823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.152823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.152823 (E_RNA) where: Base-Base interactions energy: -464.562 where: short stacking energy: -184.371 Base-Backbone interact. energy: 0.235 local terms energy: -202.825819 where: bonds (distance) C4'-P energy: -24.989 bonds (distance) P-C4' energy: -46.076 flat angles C4'-P-C4' energy: -49.558 flat angles P-C4'-P energy: -32.685 tors. eta vs tors. theta energy: -49.517 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -1109.832382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.832382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.832382 (E_RNA) where: Base-Base interactions energy: -683.458 where: short stacking energy: -280.373 Base-Backbone interact. energy: -0.776 local terms energy: -290.598251 where: bonds (distance) C4'-P energy: -57.645 bonds (distance) P-C4' energy: -49.226 flat angles C4'-P-C4' energy: -58.921 flat angles P-C4'-P energy: -44.402 tors. eta vs tors. theta energy: -80.403 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -1066.419971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.419971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.419971 (E_RNA) where: Base-Base interactions energy: -638.797 where: short stacking energy: -291.220 Base-Backbone interact. energy: 0.298 local terms energy: -292.921171 where: bonds (distance) C4'-P energy: -52.626 bonds (distance) P-C4' energy: -57.339 flat angles C4'-P-C4' energy: -59.771 flat angles P-C4'-P energy: -36.023 tors. eta vs tors. theta energy: -87.162 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -1016.820619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.820619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.620619 (E_RNA) where: Base-Base interactions energy: -621.076 where: short stacking energy: -271.083 Base-Backbone interact. energy: -0.499 local terms energy: -262.046458 where: bonds (distance) C4'-P energy: -46.699 bonds (distance) P-C4' energy: -49.275 flat angles C4'-P-C4' energy: -53.739 flat angles P-C4'-P energy: -36.337 tors. eta vs tors. theta energy: -75.996 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -1016.522660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.522660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.522660 (E_RNA) where: Base-Base interactions energy: -615.280 where: short stacking energy: -260.082 Base-Backbone interact. energy: -0.430 local terms energy: -265.812591 where: bonds (distance) C4'-P energy: -41.113 bonds (distance) P-C4' energy: -54.866 flat angles C4'-P-C4' energy: -62.597 flat angles P-C4'-P energy: -33.799 tors. eta vs tors. theta energy: -73.438 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -990.211154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.211154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.211154 (E_RNA) where: Base-Base interactions energy: -621.545 where: short stacking energy: -248.190 Base-Backbone interact. energy: 2.349 local terms energy: -236.015704 where: bonds (distance) C4'-P energy: -46.742 bonds (distance) P-C4' energy: -42.994 flat angles C4'-P-C4' energy: -44.731 flat angles P-C4'-P energy: -31.070 tors. eta vs tors. theta energy: -70.478 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -905.216183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.216183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.016183 (E_RNA) where: Base-Base interactions energy: -526.980 where: short stacking energy: -220.091 Base-Backbone interact. energy: -1.045 local terms energy: -243.990927 where: bonds (distance) C4'-P energy: -36.043 bonds (distance) P-C4' energy: -47.096 flat angles C4'-P-C4' energy: -56.120 flat angles P-C4'-P energy: -40.218 tors. eta vs tors. theta energy: -64.514 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -871.591884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.591884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.791884 (E_RNA) where: Base-Base interactions energy: -506.131 where: short stacking energy: -203.179 Base-Backbone interact. energy: -0.625 local terms energy: -228.035670 where: bonds (distance) C4'-P energy: -41.875 bonds (distance) P-C4' energy: -56.325 flat angles C4'-P-C4' energy: -52.619 flat angles P-C4'-P energy: -27.740 tors. eta vs tors. theta energy: -49.476 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -831.917492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.917492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.717492 (E_RNA) where: Base-Base interactions energy: -473.220 where: short stacking energy: -204.720 Base-Backbone interact. energy: -0.374 local terms energy: -225.122973 where: bonds (distance) C4'-P energy: -32.945 bonds (distance) P-C4' energy: -53.820 flat angles C4'-P-C4' energy: -44.439 flat angles P-C4'-P energy: -40.461 tors. eta vs tors. theta energy: -53.458 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -771.914402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.914402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.914402 (E_RNA) where: Base-Base interactions energy: -426.190 where: short stacking energy: -175.853 Base-Backbone interact. energy: -1.469 local terms energy: -209.255540 where: bonds (distance) C4'-P energy: -47.110 bonds (distance) P-C4' energy: -43.498 flat angles C4'-P-C4' energy: -45.599 flat angles P-C4'-P energy: -26.570 tors. eta vs tors. theta energy: -46.479 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -799.612710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.612710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.212710 (E_RNA) where: Base-Base interactions energy: -456.988 where: short stacking energy: -218.622 Base-Backbone interact. energy: -0.370 local terms energy: -210.854514 where: bonds (distance) C4'-P energy: -27.627 bonds (distance) P-C4' energy: -33.022 flat angles C4'-P-C4' energy: -53.749 flat angles P-C4'-P energy: -35.979 tors. eta vs tors. theta energy: -60.478 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -1093.805686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.805686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.805686 (E_RNA) where: Base-Base interactions energy: -669.308 where: short stacking energy: -279.371 Base-Backbone interact. energy: -0.157 local terms energy: -289.340984 where: bonds (distance) C4'-P energy: -59.606 bonds (distance) P-C4' energy: -48.885 flat angles C4'-P-C4' energy: -60.291 flat angles P-C4'-P energy: -45.084 tors. eta vs tors. theta energy: -75.476 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -1076.086037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.086037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.286037 (E_RNA) where: Base-Base interactions energy: -653.317 where: short stacking energy: -281.987 Base-Backbone interact. energy: -0.126 local terms energy: -285.843214 where: bonds (distance) C4'-P energy: -51.755 bonds (distance) P-C4' energy: -56.667 flat angles C4'-P-C4' energy: -54.486 flat angles P-C4'-P energy: -35.186 tors. eta vs tors. theta energy: -87.748 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -1023.628050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.628050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.828050 (E_RNA) where: Base-Base interactions energy: -623.120 where: short stacking energy: -272.644 Base-Backbone interact. energy: -0.282 local terms energy: -263.426022 where: bonds (distance) C4'-P energy: -45.025 bonds (distance) P-C4' energy: -49.584 flat angles C4'-P-C4' energy: -57.929 flat angles P-C4'-P energy: -39.050 tors. eta vs tors. theta energy: -71.837 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -1024.437541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.437541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.637541 (E_RNA) where: Base-Base interactions energy: -605.195 where: short stacking energy: -249.985 Base-Backbone interact. energy: -0.833 local terms energy: -281.609666 where: bonds (distance) C4'-P energy: -49.361 bonds (distance) P-C4' energy: -46.696 flat angles C4'-P-C4' energy: -60.207 flat angles P-C4'-P energy: -45.187 tors. eta vs tors. theta energy: -80.159 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -996.310524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.310524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.110524 (E_RNA) where: Base-Base interactions energy: -619.874 where: short stacking energy: -250.264 Base-Backbone interact. energy: -0.459 local terms energy: -242.777390 where: bonds (distance) C4'-P energy: -44.866 bonds (distance) P-C4' energy: -48.585 flat angles C4'-P-C4' energy: -51.573 flat angles P-C4'-P energy: -34.636 tors. eta vs tors. theta energy: -63.117 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -925.886338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.886338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.886338 (E_RNA) where: Base-Base interactions energy: -558.880 where: short stacking energy: -227.463 Base-Backbone interact. energy: -1.841 local terms energy: -230.165874 where: bonds (distance) C4'-P energy: -44.188 bonds (distance) P-C4' energy: -42.894 flat angles C4'-P-C4' energy: -53.358 flat angles P-C4'-P energy: -31.950 tors. eta vs tors. theta energy: -57.777 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -873.709818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.709818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.509818 (E_RNA) where: Base-Base interactions energy: -507.246 where: short stacking energy: -228.196 Base-Backbone interact. energy: -0.252 local terms energy: -233.012276 where: bonds (distance) C4'-P energy: -37.315 bonds (distance) P-C4' energy: -51.623 flat angles C4'-P-C4' energy: -51.046 flat angles P-C4'-P energy: -35.587 tors. eta vs tors. theta energy: -57.441 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -820.229424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.229424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.229424 (E_RNA) where: Base-Base interactions energy: -470.742 where: short stacking energy: -208.549 Base-Backbone interact. energy: -0.742 local terms energy: -213.745131 where: bonds (distance) C4'-P energy: -35.022 bonds (distance) P-C4' energy: -56.279 flat angles C4'-P-C4' energy: -45.624 flat angles P-C4'-P energy: -23.622 tors. eta vs tors. theta energy: -53.198 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -760.356669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.356669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.356669 (E_RNA) where: Base-Base interactions energy: -425.638 where: short stacking energy: -177.333 Base-Backbone interact. energy: -0.466 local terms energy: -199.252584 where: bonds (distance) C4'-P energy: -41.902 bonds (distance) P-C4' energy: -50.051 flat angles C4'-P-C4' energy: -32.058 flat angles P-C4'-P energy: -35.489 tors. eta vs tors. theta energy: -39.753 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -796.193014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.193014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.993014 (E_RNA) where: Base-Base interactions energy: -453.931 where: short stacking energy: -199.879 Base-Backbone interact. energy: -0.783 local terms energy: -208.279026 where: bonds (distance) C4'-P energy: -36.537 bonds (distance) P-C4' energy: -41.968 flat angles C4'-P-C4' energy: -46.170 flat angles P-C4'-P energy: -33.008 tors. eta vs tors. theta energy: -50.597 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -1110.417440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.417440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.617440 (E_RNA) where: Base-Base interactions energy: -688.997 where: short stacking energy: -273.516 Base-Backbone interact. energy: -1.146 local terms energy: -283.474575 where: bonds (distance) C4'-P energy: -51.657 bonds (distance) P-C4' energy: -49.805 flat angles C4'-P-C4' energy: -61.871 flat angles P-C4'-P energy: -44.801 tors. eta vs tors. theta energy: -75.341 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -1075.945841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.945841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.145841 (E_RNA) where: Base-Base interactions energy: -652.168 where: short stacking energy: -275.801 Base-Backbone interact. energy: -1.016 local terms energy: -285.961655 where: bonds (distance) C4'-P energy: -42.657 bonds (distance) P-C4' energy: -53.532 flat angles C4'-P-C4' energy: -60.398 flat angles P-C4'-P energy: -43.054 tors. eta vs tors. theta energy: -86.320 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -1031.347994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.347994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.547994 (E_RNA) where: Base-Base interactions energy: -612.275 where: short stacking energy: -266.238 Base-Backbone interact. energy: -1.007 local terms energy: -281.265128 where: bonds (distance) C4'-P energy: -50.287 bonds (distance) P-C4' energy: -55.192 flat angles C4'-P-C4' energy: -54.258 flat angles P-C4'-P energy: -43.645 tors. eta vs tors. theta energy: -77.883 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -1004.796043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.796043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.596043 (E_RNA) where: Base-Base interactions energy: -610.358 where: short stacking energy: -255.016 Base-Backbone interact. energy: -0.852 local terms energy: -260.385632 where: bonds (distance) C4'-P energy: -50.502 bonds (distance) P-C4' energy: -52.788 flat angles C4'-P-C4' energy: -53.281 flat angles P-C4'-P energy: -29.170 tors. eta vs tors. theta energy: -74.646 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -996.933847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.933847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.133847 (E_RNA) where: Base-Base interactions energy: -619.854 where: short stacking energy: -255.837 Base-Backbone interact. energy: 0.306 local terms energy: -240.585594 where: bonds (distance) C4'-P energy: -29.371 bonds (distance) P-C4' energy: -52.422 flat angles C4'-P-C4' energy: -43.632 flat angles P-C4'-P energy: -39.825 tors. eta vs tors. theta energy: -75.335 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -944.558887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.558887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.558887 (E_RNA) where: Base-Base interactions energy: -551.591 where: short stacking energy: -235.928 Base-Backbone interact. energy: -0.320 local terms energy: -257.647563 where: bonds (distance) C4'-P energy: -56.161 bonds (distance) P-C4' energy: -46.373 flat angles C4'-P-C4' energy: -48.365 flat angles P-C4'-P energy: -39.680 tors. eta vs tors. theta energy: -67.068 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -840.158138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.158138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.358138 (E_RNA) where: Base-Base interactions energy: -465.992 where: short stacking energy: -198.853 Base-Backbone interact. energy: 0.342 local terms energy: -237.708523 where: bonds (distance) C4'-P energy: -49.683 bonds (distance) P-C4' energy: -47.382 flat angles C4'-P-C4' energy: -46.817 flat angles P-C4'-P energy: -32.005 tors. eta vs tors. theta energy: -61.821 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -833.782969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.782969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.982969 (E_RNA) where: Base-Base interactions energy: -487.211 where: short stacking energy: -203.410 Base-Backbone interact. energy: -0.276 local terms energy: -209.495969 where: bonds (distance) C4'-P energy: -44.802 bonds (distance) P-C4' energy: -40.837 flat angles C4'-P-C4' energy: -49.418 flat angles P-C4'-P energy: -25.274 tors. eta vs tors. theta energy: -49.165 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -777.682808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.682808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.682808 (E_RNA) where: Base-Base interactions energy: -438.869 where: short stacking energy: -172.680 Base-Backbone interact. energy: -1.046 local terms energy: -202.767493 where: bonds (distance) C4'-P energy: -37.342 bonds (distance) P-C4' energy: -49.019 flat angles C4'-P-C4' energy: -49.106 flat angles P-C4'-P energy: -25.860 tors. eta vs tors. theta energy: -41.440 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -780.629900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.629900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.229900 (E_RNA) where: Base-Base interactions energy: -447.274 where: short stacking energy: -176.980 Base-Backbone interact. energy: 4.413 local terms energy: -206.368700 where: bonds (distance) C4'-P energy: -43.891 bonds (distance) P-C4' energy: -43.521 flat angles C4'-P-C4' energy: -42.624 flat angles P-C4'-P energy: -31.304 tors. eta vs tors. theta energy: -45.028 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -1118.157041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.157041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.357041 (E_RNA) where: Base-Base interactions energy: -694.772 where: short stacking energy: -275.196 Base-Backbone interact. energy: -1.481 local terms energy: -285.104054 where: bonds (distance) C4'-P energy: -55.267 bonds (distance) P-C4' energy: -52.084 flat angles C4'-P-C4' energy: -54.803 flat angles P-C4'-P energy: -45.724 tors. eta vs tors. theta energy: -77.226 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -1063.939631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.939631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.739631 (E_RNA) where: Base-Base interactions energy: -641.112 where: short stacking energy: -278.370 Base-Backbone interact. energy: -1.583 local terms energy: -288.044577 where: bonds (distance) C4'-P energy: -42.223 bonds (distance) P-C4' energy: -50.210 flat angles C4'-P-C4' energy: -58.905 flat angles P-C4'-P energy: -45.472 tors. eta vs tors. theta energy: -91.235 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -1035.519761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.519761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.319761 (E_RNA) where: Base-Base interactions energy: -629.186 where: short stacking energy: -269.320 Base-Backbone interact. energy: -1.689 local terms energy: -271.445473 where: bonds (distance) C4'-P energy: -43.637 bonds (distance) P-C4' energy: -53.727 flat angles C4'-P-C4' energy: -52.703 flat angles P-C4'-P energy: -43.602 tors. eta vs tors. theta energy: -77.776 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -1003.141641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.141641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.341641 (E_RNA) where: Base-Base interactions energy: -605.475 where: short stacking energy: -268.868 Base-Backbone interact. energy: -0.107 local terms energy: -260.759583 where: bonds (distance) C4'-P energy: -50.272 bonds (distance) P-C4' energy: -46.339 flat angles C4'-P-C4' energy: -48.166 flat angles P-C4'-P energy: -39.317 tors. eta vs tors. theta energy: -76.665 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -1017.793099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.793099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.993099 (E_RNA) where: Base-Base interactions energy: -618.592 where: short stacking energy: -262.255 Base-Backbone interact. energy: -0.046 local terms energy: -262.355574 where: bonds (distance) C4'-P energy: -51.180 bonds (distance) P-C4' energy: -48.144 flat angles C4'-P-C4' energy: -49.204 flat angles P-C4'-P energy: -34.492 tors. eta vs tors. theta energy: -79.335 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -965.701672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.701672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.901672 (E_RNA) where: Base-Base interactions energy: -586.748 where: short stacking energy: -254.568 Base-Backbone interact. energy: 0.348 local terms energy: -242.500935 where: bonds (distance) C4'-P energy: -41.472 bonds (distance) P-C4' energy: -46.883 flat angles C4'-P-C4' energy: -56.901 flat angles P-C4'-P energy: -25.550 tors. eta vs tors. theta energy: -71.696 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -842.571553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.571553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.571553 (E_RNA) where: Base-Base interactions energy: -478.568 where: short stacking energy: -204.361 Base-Backbone interact. energy: -1.102 local terms energy: -227.902351 where: bonds (distance) C4'-P energy: -50.641 bonds (distance) P-C4' energy: -44.656 flat angles C4'-P-C4' energy: -41.968 flat angles P-C4'-P energy: -32.317 tors. eta vs tors. theta energy: -58.320 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -820.395471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.395471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.195471 (E_RNA) where: Base-Base interactions energy: -486.293 where: short stacking energy: -211.743 Base-Backbone interact. energy: -0.185 local terms energy: -209.717429 where: bonds (distance) C4'-P energy: -37.189 bonds (distance) P-C4' energy: -38.123 flat angles C4'-P-C4' energy: -43.975 flat angles P-C4'-P energy: -40.131 tors. eta vs tors. theta energy: -50.300 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -822.455419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.455419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.655419 (E_RNA) where: Base-Base interactions energy: -471.865 where: short stacking energy: -196.680 Base-Backbone interact. energy: 2.231 local terms energy: -216.020766 where: bonds (distance) C4'-P energy: -41.320 bonds (distance) P-C4' energy: -43.565 flat angles C4'-P-C4' energy: -53.284 flat angles P-C4'-P energy: -31.382 tors. eta vs tors. theta energy: -46.469 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -749.634128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.634128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.834128 (E_RNA) where: Base-Base interactions energy: -424.824 where: short stacking energy: -173.792 Base-Backbone interact. energy: 1.978 local terms energy: -198.987974 where: bonds (distance) C4'-P energy: -39.898 bonds (distance) P-C4' energy: -46.661 flat angles C4'-P-C4' energy: -49.360 flat angles P-C4'-P energy: -30.027 tors. eta vs tors. theta energy: -33.042 Dist. restrs. and SS energy: -127.800 (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: 365 Temperature: 0.900000 Total energy: -1110.952591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.952591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.152591 (E_RNA) where: Base-Base interactions energy: -704.844 where: short stacking energy: -272.827 Base-Backbone interact. energy: -0.286 local terms energy: -269.022992 where: bonds (distance) C4'-P energy: -44.377 bonds (distance) P-C4' energy: -47.057 flat angles C4'-P-C4' energy: -58.445 flat angles P-C4'-P energy: -43.074 tors. eta vs tors. theta energy: -76.071 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -1059.639253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.639253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.439253 (E_RNA) where: Base-Base interactions energy: -633.744 where: short stacking energy: -277.824 Base-Backbone interact. energy: -0.259 local terms energy: -292.436601 where: bonds (distance) C4'-P energy: -53.296 bonds (distance) P-C4' energy: -56.241 flat angles C4'-P-C4' energy: -62.422 flat angles P-C4'-P energy: -39.101 tors. eta vs tors. theta energy: -81.376 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -1033.190840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.190840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.990840 (E_RNA) where: Base-Base interactions energy: -623.523 where: short stacking energy: -261.391 Base-Backbone interact. energy: -0.278 local terms energy: -276.190573 where: bonds (distance) C4'-P energy: -49.269 bonds (distance) P-C4' energy: -51.615 flat angles C4'-P-C4' energy: -58.441 flat angles P-C4'-P energy: -37.777 tors. eta vs tors. theta energy: -79.088 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -1019.475514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.475514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.475514 (E_RNA) where: Base-Base interactions energy: -628.384 where: short stacking energy: -273.673 Base-Backbone interact. energy: 0.231 local terms energy: -256.322067 where: bonds (distance) C4'-P energy: -38.669 bonds (distance) P-C4' energy: -52.417 flat angles C4'-P-C4' energy: -57.427 flat angles P-C4'-P energy: -35.043 tors. eta vs tors. theta energy: -72.767 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -992.029449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.029449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.829449 (E_RNA) where: Base-Base interactions energy: -607.909 where: short stacking energy: -238.955 Base-Backbone interact. energy: -1.169 local terms energy: -249.751006 where: bonds (distance) C4'-P energy: -48.260 bonds (distance) P-C4' energy: -47.493 flat angles C4'-P-C4' energy: -54.721 flat angles P-C4'-P energy: -33.646 tors. eta vs tors. theta energy: -65.631 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -954.867654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.867654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.867654 (E_RNA) where: Base-Base interactions energy: -564.335 where: short stacking energy: -228.044 Base-Backbone interact. energy: -0.613 local terms energy: -254.920189 where: bonds (distance) C4'-P energy: -42.196 bonds (distance) P-C4' energy: -52.775 flat angles C4'-P-C4' energy: -53.036 flat angles P-C4'-P energy: -34.804 tors. eta vs tors. theta energy: -72.110 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -836.300074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.300074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.500074 (E_RNA) where: Base-Base interactions energy: -494.209 where: short stacking energy: -221.822 Base-Backbone interact. energy: -2.203 local terms energy: -203.087985 where: bonds (distance) C4'-P energy: -33.494 bonds (distance) P-C4' energy: -41.825 flat angles C4'-P-C4' energy: -40.747 flat angles P-C4'-P energy: -32.770 tors. eta vs tors. theta energy: -54.253 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -860.591511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.591511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.591511 (E_RNA) where: Base-Base interactions energy: -495.729 where: short stacking energy: -207.759 Base-Backbone interact. energy: -0.949 local terms energy: -228.914022 where: bonds (distance) C4'-P energy: -39.518 bonds (distance) P-C4' energy: -49.343 flat angles C4'-P-C4' energy: -44.781 flat angles P-C4'-P energy: -33.893 tors. eta vs tors. theta energy: -61.378 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -833.043656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.043656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.043656 (E_RNA) where: Base-Base interactions energy: -491.768 where: short stacking energy: -204.032 Base-Backbone interact. energy: 0.836 local terms energy: -207.110938 where: bonds (distance) C4'-P energy: -40.232 bonds (distance) P-C4' energy: -37.236 flat angles C4'-P-C4' energy: -51.580 flat angles P-C4'-P energy: -29.242 tors. eta vs tors. theta energy: -48.821 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -748.317602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.317602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.317602 (E_RNA) where: Base-Base interactions energy: -412.940 where: short stacking energy: -158.567 Base-Backbone interact. energy: 0.871 local terms energy: -201.248090 where: bonds (distance) C4'-P energy: -41.987 bonds (distance) P-C4' energy: -47.352 flat angles C4'-P-C4' energy: -42.461 flat angles P-C4'-P energy: -34.422 tors. eta vs tors. theta energy: -35.025 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -1124.399562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.399562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.199562 (E_RNA) where: Base-Base interactions energy: -702.083 where: short stacking energy: -281.576 Base-Backbone interact. energy: 0.092 local terms energy: -289.208722 where: bonds (distance) C4'-P energy: -51.166 bonds (distance) P-C4' energy: -55.007 flat angles C4'-P-C4' energy: -62.874 flat angles P-C4'-P energy: -44.085 tors. eta vs tors. theta energy: -76.077 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -1076.668605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.668605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.868605 (E_RNA) where: Base-Base interactions energy: -655.198 where: short stacking energy: -277.337 Base-Backbone interact. energy: -0.107 local terms energy: -284.563972 where: bonds (distance) C4'-P energy: -49.182 bonds (distance) P-C4' energy: -53.357 flat angles C4'-P-C4' energy: -61.748 flat angles P-C4'-P energy: -36.397 tors. eta vs tors. theta energy: -83.880 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -1043.699408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.699408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.499408 (E_RNA) where: Base-Base interactions energy: -638.894 where: short stacking energy: -280.656 Base-Backbone interact. energy: -0.127 local terms energy: -271.478047 where: bonds (distance) C4'-P energy: -47.634 bonds (distance) P-C4' energy: -48.816 flat angles C4'-P-C4' energy: -55.897 flat angles P-C4'-P energy: -36.132 tors. eta vs tors. theta energy: -82.999 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -1018.385214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.385214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.585214 (E_RNA) where: Base-Base interactions energy: -628.714 where: short stacking energy: -260.625 Base-Backbone interact. energy: -0.813 local terms energy: -252.058240 where: bonds (distance) C4'-P energy: -49.384 bonds (distance) P-C4' energy: -37.593 flat angles C4'-P-C4' energy: -55.785 flat angles P-C4'-P energy: -34.964 tors. eta vs tors. theta energy: -74.332 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -968.015201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.015201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.815201 (E_RNA) where: Base-Base interactions energy: -581.684 where: short stacking energy: -243.069 Base-Backbone interact. energy: -0.220 local terms energy: -252.910348 where: bonds (distance) C4'-P energy: -42.170 bonds (distance) P-C4' energy: -48.076 flat angles C4'-P-C4' energy: -55.951 flat angles P-C4'-P energy: -39.307 tors. eta vs tors. theta energy: -67.406 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -966.541443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.541443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.741443 (E_RNA) where: Base-Base interactions energy: -560.116 where: short stacking energy: -232.325 Base-Backbone interact. energy: -0.452 local terms energy: -269.173033 where: bonds (distance) C4'-P energy: -51.958 bonds (distance) P-C4' energy: -46.457 flat angles C4'-P-C4' energy: -58.294 flat angles P-C4'-P energy: -39.081 tors. eta vs tors. theta energy: -73.382 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -839.467534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.467534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.667534 (E_RNA) where: Base-Base interactions energy: -476.528 where: short stacking energy: -209.764 Base-Backbone interact. energy: -0.914 local terms energy: -225.225741 where: bonds (distance) C4'-P energy: -32.104 bonds (distance) P-C4' energy: -52.944 flat angles C4'-P-C4' energy: -50.261 flat angles P-C4'-P energy: -31.920 tors. eta vs tors. theta energy: -57.996 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -851.420307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.420307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.620307 (E_RNA) where: Base-Base interactions energy: -497.844 where: short stacking energy: -216.602 Base-Backbone interact. energy: -0.587 local terms energy: -216.190034 where: bonds (distance) C4'-P energy: -38.239 bonds (distance) P-C4' energy: -42.105 flat angles C4'-P-C4' energy: -51.358 flat angles P-C4'-P energy: -26.392 tors. eta vs tors. theta energy: -58.095 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -813.765052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.765052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.365052 (E_RNA) where: Base-Base interactions energy: -477.421 where: short stacking energy: -203.822 Base-Backbone interact. energy: -1.196 local terms energy: -203.748007 where: bonds (distance) C4'-P energy: -42.897 bonds (distance) P-C4' energy: -41.643 flat angles C4'-P-C4' energy: -36.708 flat angles P-C4'-P energy: -34.120 tors. eta vs tors. theta energy: -48.380 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -722.961661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.961661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.161661 (E_RNA) where: Base-Base interactions energy: -406.973 where: short stacking energy: -167.260 Base-Backbone interact. energy: 1.577 local terms energy: -189.766322 where: bonds (distance) C4'-P energy: -40.302 bonds (distance) P-C4' energy: -45.405 flat angles C4'-P-C4' energy: -36.314 flat angles P-C4'-P energy: -30.548 tors. eta vs tors. theta energy: -37.197 Dist. restrs. and SS energy: -127.800 (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: 367 Temperature: 0.900000 Total energy: -1093.569919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.569919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.369919 (E_RNA) where: Base-Base interactions energy: -672.488 where: short stacking energy: -287.484 Base-Backbone interact. energy: 0.161 local terms energy: -288.042384 where: bonds (distance) C4'-P energy: -54.416 bonds (distance) P-C4' energy: -54.014 flat angles C4'-P-C4' energy: -57.634 flat angles P-C4'-P energy: -43.121 tors. eta vs tors. theta energy: -78.858 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -1071.905233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.905233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.105233 (E_RNA) where: Base-Base interactions energy: -654.225 where: short stacking energy: -281.499 Base-Backbone interact. energy: -0.157 local terms energy: -280.723442 where: bonds (distance) C4'-P energy: -45.302 bonds (distance) P-C4' energy: -46.301 flat angles C4'-P-C4' energy: -54.389 flat angles P-C4'-P energy: -51.441 tors. eta vs tors. theta energy: -83.291 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -1047.753781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.753781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.953781 (E_RNA) where: Base-Base interactions energy: -623.492 where: short stacking energy: -278.913 Base-Backbone interact. energy: -0.021 local terms energy: -287.440868 where: bonds (distance) C4'-P energy: -54.775 bonds (distance) P-C4' energy: -53.604 flat angles C4'-P-C4' energy: -52.685 flat angles P-C4'-P energy: -40.578 tors. eta vs tors. theta energy: -85.798 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -979.420398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.420398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.220398 (E_RNA) where: Base-Base interactions energy: -588.244 where: short stacking energy: -250.723 Base-Backbone interact. energy: -0.057 local terms energy: -257.919873 where: bonds (distance) C4'-P energy: -48.491 bonds (distance) P-C4' energy: -39.220 flat angles C4'-P-C4' energy: -55.128 flat angles P-C4'-P energy: -43.018 tors. eta vs tors. theta energy: -72.064 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -1001.197763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.197763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.997763 (E_RNA) where: Base-Base interactions energy: -608.782 where: short stacking energy: -252.891 Base-Backbone interact. energy: 0.585 local terms energy: -259.800670 where: bonds (distance) C4'-P energy: -41.997 bonds (distance) P-C4' energy: -50.734 flat angles C4'-P-C4' energy: -55.946 flat angles P-C4'-P energy: -34.067 tors. eta vs tors. theta energy: -77.057 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -980.325149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.325149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.325149 (E_RNA) where: Base-Base interactions energy: -577.556 where: short stacking energy: -242.981 Base-Backbone interact. energy: -0.571 local terms energy: -267.198036 where: bonds (distance) C4'-P energy: -46.155 bonds (distance) P-C4' energy: -54.567 flat angles C4'-P-C4' energy: -47.527 flat angles P-C4'-P energy: -43.820 tors. eta vs tors. theta energy: -75.130 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -829.242865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.242865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.042865 (E_RNA) where: Base-Base interactions energy: -472.863 where: short stacking energy: -200.978 Base-Backbone interact. energy: -0.127 local terms energy: -223.053087 where: bonds (distance) C4'-P energy: -51.451 bonds (distance) P-C4' energy: -44.364 flat angles C4'-P-C4' energy: -52.186 flat angles P-C4'-P energy: -29.787 tors. eta vs tors. theta energy: -45.265 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -847.309236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.309236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.309236 (E_RNA) where: Base-Base interactions energy: -484.073 where: short stacking energy: -203.046 Base-Backbone interact. energy: -1.173 local terms energy: -227.062893 where: bonds (distance) C4'-P energy: -37.621 bonds (distance) P-C4' energy: -60.132 flat angles C4'-P-C4' energy: -49.932 flat angles P-C4'-P energy: -27.731 tors. eta vs tors. theta energy: -51.648 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -812.695446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.695446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.495446 (E_RNA) where: Base-Base interactions energy: -466.144 where: short stacking energy: -199.807 Base-Backbone interact. energy: 0.808 local terms energy: -214.158738 where: bonds (distance) C4'-P energy: -36.235 bonds (distance) P-C4' energy: -43.800 flat angles C4'-P-C4' energy: -53.240 flat angles P-C4'-P energy: -32.232 tors. eta vs tors. theta energy: -48.652 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -736.864529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.864529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.864529 (E_RNA) where: Base-Base interactions energy: -416.594 where: short stacking energy: -167.433 Base-Backbone interact. energy: -0.581 local terms energy: -184.689533 where: bonds (distance) C4'-P energy: -39.257 bonds (distance) P-C4' energy: -37.555 flat angles C4'-P-C4' energy: -44.033 flat angles P-C4'-P energy: -17.769 tors. eta vs tors. theta energy: -46.075 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -1099.903004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.903004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.903004 (E_RNA) where: Base-Base interactions energy: -675.110 where: short stacking energy: -286.062 Base-Backbone interact. energy: 0.059 local terms energy: -289.852354 where: bonds (distance) C4'-P energy: -60.468 bonds (distance) P-C4' energy: -52.679 flat angles C4'-P-C4' energy: -54.612 flat angles P-C4'-P energy: -44.632 tors. eta vs tors. theta energy: -77.461 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -1066.474517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.474517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.674517 (E_RNA) where: Base-Base interactions energy: -645.146 where: short stacking energy: -272.223 Base-Backbone interact. energy: 0.357 local terms energy: -284.885630 where: bonds (distance) C4'-P energy: -52.376 bonds (distance) P-C4' energy: -53.233 flat angles C4'-P-C4' energy: -61.823 flat angles P-C4'-P energy: -40.702 tors. eta vs tors. theta energy: -76.752 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -1061.040807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.040807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.240807 (E_RNA) where: Base-Base interactions energy: -653.807 where: short stacking energy: -277.835 Base-Backbone interact. energy: -0.217 local terms energy: -270.216908 where: bonds (distance) C4'-P energy: -39.150 bonds (distance) P-C4' energy: -52.016 flat angles C4'-P-C4' energy: -57.235 flat angles P-C4'-P energy: -42.388 tors. eta vs tors. theta energy: -79.428 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -989.125183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.125183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.325183 (E_RNA) where: Base-Base interactions energy: -588.561 where: short stacking energy: -256.354 Base-Backbone interact. energy: 1.405 local terms energy: -265.169191 where: bonds (distance) C4'-P energy: -55.754 bonds (distance) P-C4' energy: -50.779 flat angles C4'-P-C4' energy: -55.856 flat angles P-C4'-P energy: -30.643 tors. eta vs tors. theta energy: -72.137 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -984.449648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.449648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.649648 (E_RNA) where: Base-Base interactions energy: -593.262 where: short stacking energy: -248.414 Base-Backbone interact. energy: -0.394 local terms energy: -253.994215 where: bonds (distance) C4'-P energy: -37.659 bonds (distance) P-C4' energy: -48.241 flat angles C4'-P-C4' energy: -54.568 flat angles P-C4'-P energy: -38.072 tors. eta vs tors. theta energy: -75.454 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -981.455841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.455841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.455841 (E_RNA) where: Base-Base interactions energy: -582.190 where: short stacking energy: -244.311 Base-Backbone interact. energy: 0.347 local terms energy: -264.612645 where: bonds (distance) C4'-P energy: -46.649 bonds (distance) P-C4' energy: -50.637 flat angles C4'-P-C4' energy: -51.682 flat angles P-C4'-P energy: -40.203 tors. eta vs tors. theta energy: -75.442 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -860.087116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.087116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.087116 (E_RNA) where: Base-Base interactions energy: -480.426 where: short stacking energy: -209.889 Base-Backbone interact. energy: -0.119 local terms energy: -244.541721 where: bonds (distance) C4'-P energy: -42.486 bonds (distance) P-C4' energy: -50.386 flat angles C4'-P-C4' energy: -54.246 flat angles P-C4'-P energy: -34.464 tors. eta vs tors. theta energy: -62.959 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -820.198989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.198989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.998989 (E_RNA) where: Base-Base interactions energy: -469.399 where: short stacking energy: -194.570 Base-Backbone interact. energy: 1.776 local terms energy: -219.375733 where: bonds (distance) C4'-P energy: -53.094 bonds (distance) P-C4' energy: -40.151 flat angles C4'-P-C4' energy: -42.873 flat angles P-C4'-P energy: -32.333 tors. eta vs tors. theta energy: -50.924 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -807.423007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.423007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.423007 (E_RNA) where: Base-Base interactions energy: -467.018 where: short stacking energy: -208.055 Base-Backbone interact. energy: -0.228 local terms energy: -205.177141 where: bonds (distance) C4'-P energy: -31.024 bonds (distance) P-C4' energy: -57.565 flat angles C4'-P-C4' energy: -41.085 flat angles P-C4'-P energy: -26.686 tors. eta vs tors. theta energy: -48.817 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -731.802794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.802794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.602794 (E_RNA) where: Base-Base interactions energy: -408.147 where: short stacking energy: -165.599 Base-Backbone interact. energy: 3.090 local terms energy: -193.546198 where: bonds (distance) C4'-P energy: -35.045 bonds (distance) P-C4' energy: -47.598 flat angles C4'-P-C4' energy: -42.720 flat angles P-C4'-P energy: -31.409 tors. eta vs tors. theta energy: -36.775 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -1090.222827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.222827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.422827 (E_RNA) where: Base-Base interactions energy: -681.065 where: short stacking energy: -289.299 Base-Backbone interact. energy: -0.496 local terms energy: -271.861647 where: bonds (distance) C4'-P energy: -42.039 bonds (distance) P-C4' energy: -48.782 flat angles C4'-P-C4' energy: -55.979 flat angles P-C4'-P energy: -43.382 tors. eta vs tors. theta energy: -81.680 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -1055.280579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.280579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.480579 (E_RNA) where: Base-Base interactions energy: -640.984 where: short stacking energy: -268.673 Base-Backbone interact. energy: -1.853 local terms energy: -275.643281 where: bonds (distance) C4'-P energy: -48.867 bonds (distance) P-C4' energy: -51.392 flat angles C4'-P-C4' energy: -52.406 flat angles P-C4'-P energy: -44.098 tors. eta vs tors. theta energy: -78.880 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -1058.867868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.867868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.667868 (E_RNA) where: Base-Base interactions energy: -642.901 where: short stacking energy: -270.891 Base-Backbone interact. energy: -0.352 local terms energy: -282.414148 where: bonds (distance) C4'-P energy: -47.788 bonds (distance) P-C4' energy: -50.340 flat angles C4'-P-C4' energy: -61.247 flat angles P-C4'-P energy: -42.716 tors. eta vs tors. theta energy: -80.323 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -1018.448375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.448375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.448375 (E_RNA) where: Base-Base interactions energy: -620.408 where: short stacking energy: -270.069 Base-Backbone interact. energy: -0.805 local terms energy: -262.236003 where: bonds (distance) C4'-P energy: -49.533 bonds (distance) P-C4' energy: -44.796 flat angles C4'-P-C4' energy: -57.644 flat angles P-C4'-P energy: -34.949 tors. eta vs tors. theta energy: -75.315 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -968.903081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.903081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.903081 (E_RNA) where: Base-Base interactions energy: -581.093 where: short stacking energy: -244.421 Base-Backbone interact. energy: -0.417 local terms energy: -252.393138 where: bonds (distance) C4'-P energy: -46.075 bonds (distance) P-C4' energy: -50.609 flat angles C4'-P-C4' energy: -54.759 flat angles P-C4'-P energy: -27.493 tors. eta vs tors. theta energy: -73.456 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -954.225989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.225989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.825989 (E_RNA) where: Base-Base interactions energy: -588.527 where: short stacking energy: -247.532 Base-Backbone interact. energy: 1.177 local terms energy: -235.475819 where: bonds (distance) C4'-P energy: -46.411 bonds (distance) P-C4' energy: -40.729 flat angles C4'-P-C4' energy: -48.510 flat angles P-C4'-P energy: -32.087 tors. eta vs tors. theta energy: -67.738 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -874.088100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.088100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.088100 (E_RNA) where: Base-Base interactions energy: -494.146 where: short stacking energy: -213.828 Base-Backbone interact. energy: 4.289 local terms energy: -249.230653 where: bonds (distance) C4'-P energy: -49.100 bonds (distance) P-C4' energy: -50.041 flat angles C4'-P-C4' energy: -54.071 flat angles P-C4'-P energy: -36.463 tors. eta vs tors. theta energy: -59.555 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -835.513195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.513195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.513195 (E_RNA) where: Base-Base interactions energy: -478.621 where: short stacking energy: -215.896 Base-Backbone interact. energy: 0.994 local terms energy: -222.885610 where: bonds (distance) C4'-P energy: -47.334 bonds (distance) P-C4' energy: -43.733 flat angles C4'-P-C4' energy: -41.491 flat angles P-C4'-P energy: -31.940 tors. eta vs tors. theta energy: -58.388 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -804.893491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.893491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.093491 (E_RNA) where: Base-Base interactions energy: -460.778 where: short stacking energy: -194.463 Base-Backbone interact. energy: -0.652 local terms energy: -215.663027 where: bonds (distance) C4'-P energy: -46.764 bonds (distance) P-C4' energy: -33.413 flat angles C4'-P-C4' energy: -56.260 flat angles P-C4'-P energy: -29.355 tors. eta vs tors. theta energy: -49.871 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -721.987736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.987736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.587736 (E_RNA) where: Base-Base interactions energy: -400.523 where: short stacking energy: -169.654 Base-Backbone interact. energy: 1.317 local terms energy: -191.381534 where: bonds (distance) C4'-P energy: -32.983 bonds (distance) P-C4' energy: -34.281 flat angles C4'-P-C4' energy: -47.751 flat angles P-C4'-P energy: -33.056 tors. eta vs tors. theta energy: -43.311 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -1095.323527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.323527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.523527 (E_RNA) where: Base-Base interactions energy: -682.208 where: short stacking energy: -291.468 Base-Backbone interact. energy: -0.594 local terms energy: -275.721679 where: bonds (distance) C4'-P energy: -55.057 bonds (distance) P-C4' energy: -48.243 flat angles C4'-P-C4' energy: -57.409 flat angles P-C4'-P energy: -35.870 tors. eta vs tors. theta energy: -79.141 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -1067.272588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.272588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.272588 (E_RNA) where: Base-Base interactions energy: -641.978 where: short stacking energy: -277.365 Base-Backbone interact. energy: 0.989 local terms energy: -291.283444 where: bonds (distance) C4'-P energy: -53.164 bonds (distance) P-C4' energy: -55.594 flat angles C4'-P-C4' energy: -58.726 flat angles P-C4'-P energy: -41.860 tors. eta vs tors. theta energy: -81.940 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -1023.993768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.993768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.193768 (E_RNA) where: Base-Base interactions energy: -603.726 where: short stacking energy: -261.574 Base-Backbone interact. energy: -0.140 local terms energy: -283.327085 where: bonds (distance) C4'-P energy: -59.441 bonds (distance) P-C4' energy: -51.692 flat angles C4'-P-C4' energy: -54.254 flat angles P-C4'-P energy: -41.526 tors. eta vs tors. theta energy: -76.414 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -1035.428953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.428953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.628953 (E_RNA) where: Base-Base interactions energy: -618.222 where: short stacking energy: -270.402 Base-Backbone interact. energy: -0.047 local terms energy: -280.359098 where: bonds (distance) C4'-P energy: -56.638 bonds (distance) P-C4' energy: -49.566 flat angles C4'-P-C4' energy: -57.706 flat angles P-C4'-P energy: -38.295 tors. eta vs tors. theta energy: -78.155 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -978.855254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.855254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.655254 (E_RNA) where: Base-Base interactions energy: -590.359 where: short stacking energy: -241.768 Base-Backbone interact. energy: -0.794 local terms energy: -254.502620 where: bonds (distance) C4'-P energy: -44.185 bonds (distance) P-C4' energy: -48.032 flat angles C4'-P-C4' energy: -58.133 flat angles P-C4'-P energy: -38.820 tors. eta vs tors. theta energy: -65.332 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -940.169789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.169789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.169789 (E_RNA) where: Base-Base interactions energy: -557.747 where: short stacking energy: -238.174 Base-Backbone interact. energy: -0.421 local terms energy: -247.002216 where: bonds (distance) C4'-P energy: -42.631 bonds (distance) P-C4' energy: -50.080 flat angles C4'-P-C4' energy: -50.143 flat angles P-C4'-P energy: -30.679 tors. eta vs tors. theta energy: -73.469 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -863.048432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.048432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.248432 (E_RNA) where: Base-Base interactions energy: -496.781 where: short stacking energy: -206.007 Base-Backbone interact. energy: 0.161 local terms energy: -229.627823 where: bonds (distance) C4'-P energy: -50.232 bonds (distance) P-C4' energy: -36.616 flat angles C4'-P-C4' energy: -45.306 flat angles P-C4'-P energy: -40.243 tors. eta vs tors. theta energy: -57.231 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -842.352242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.352242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.152242 (E_RNA) where: Base-Base interactions energy: -468.986 where: short stacking energy: -201.506 Base-Backbone interact. energy: -0.756 local terms energy: -239.409732 where: bonds (distance) C4'-P energy: -49.637 bonds (distance) P-C4' energy: -48.893 flat angles C4'-P-C4' energy: -48.774 flat angles P-C4'-P energy: -34.304 tors. eta vs tors. theta energy: -57.801 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -750.397563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.397563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.797563 (E_RNA) where: Base-Base interactions energy: -427.356 where: short stacking energy: -185.508 Base-Backbone interact. energy: -1.851 local terms energy: -191.589868 where: bonds (distance) C4'-P energy: -32.858 bonds (distance) P-C4' energy: -34.990 flat angles C4'-P-C4' energy: -45.610 flat angles P-C4'-P energy: -41.202 tors. eta vs tors. theta energy: -36.929 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -763.743690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.743690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.543690 (E_RNA) where: Base-Base interactions energy: -427.534 where: short stacking energy: -173.737 Base-Backbone interact. energy: -1.188 local terms energy: -201.821884 where: bonds (distance) C4'-P energy: -40.032 bonds (distance) P-C4' energy: -43.662 flat angles C4'-P-C4' energy: -48.606 flat angles P-C4'-P energy: -23.881 tors. eta vs tors. theta energy: -45.641 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -1093.641534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.641534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.641534 (E_RNA) where: Base-Base interactions energy: -666.438 where: short stacking energy: -272.446 Base-Backbone interact. energy: 0.236 local terms energy: -292.439407 where: bonds (distance) C4'-P energy: -57.033 bonds (distance) P-C4' energy: -51.823 flat angles C4'-P-C4' energy: -58.678 flat angles P-C4'-P energy: -41.033 tors. eta vs tors. theta energy: -83.874 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -1059.150795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.150795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.350795 (E_RNA) where: Base-Base interactions energy: -649.239 where: short stacking energy: -270.523 Base-Backbone interact. energy: -0.802 local terms energy: -272.309690 where: bonds (distance) C4'-P energy: -53.569 bonds (distance) P-C4' energy: -49.768 flat angles C4'-P-C4' energy: -51.158 flat angles P-C4'-P energy: -41.635 tors. eta vs tors. theta energy: -76.180 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -1025.889485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.889485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.089485 (E_RNA) where: Base-Base interactions energy: -616.686 where: short stacking energy: -251.445 Base-Backbone interact. energy: -1.186 local terms energy: -271.217159 where: bonds (distance) C4'-P energy: -47.483 bonds (distance) P-C4' energy: -49.283 flat angles C4'-P-C4' energy: -57.342 flat angles P-C4'-P energy: -39.412 tors. eta vs tors. theta energy: -77.697 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -1033.213996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.213996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.213996 (E_RNA) where: Base-Base interactions energy: -623.405 where: short stacking energy: -260.200 Base-Backbone interact. energy: -0.968 local terms energy: -273.840517 where: bonds (distance) C4'-P energy: -58.844 bonds (distance) P-C4' energy: -42.478 flat angles C4'-P-C4' energy: -53.514 flat angles P-C4'-P energy: -44.358 tors. eta vs tors. theta energy: -74.647 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -965.119759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.119759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.719759 (E_RNA) where: Base-Base interactions energy: -577.939 where: short stacking energy: -260.203 Base-Backbone interact. energy: -0.295 local terms energy: -255.485294 where: bonds (distance) C4'-P energy: -45.498 bonds (distance) P-C4' energy: -53.613 flat angles C4'-P-C4' energy: -55.384 flat angles P-C4'-P energy: -34.975 tors. eta vs tors. theta energy: -66.015 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -946.282253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.282253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.082253 (E_RNA) where: Base-Base interactions energy: -555.231 where: short stacking energy: -231.429 Base-Backbone interact. energy: -1.328 local terms energy: -256.523771 where: bonds (distance) C4'-P energy: -53.263 bonds (distance) P-C4' energy: -46.949 flat angles C4'-P-C4' energy: -58.778 flat angles P-C4'-P energy: -28.863 tors. eta vs tors. theta energy: -68.671 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -873.094945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.094945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.294945 (E_RNA) where: Base-Base interactions energy: -505.106 where: short stacking energy: -212.670 Base-Backbone interact. energy: 1.318 local terms energy: -241.506542 where: bonds (distance) C4'-P energy: -44.855 bonds (distance) P-C4' energy: -51.532 flat angles C4'-P-C4' energy: -46.936 flat angles P-C4'-P energy: -37.592 tors. eta vs tors. theta energy: -60.591 Dist. restrs. and SS energy: -127.800 (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: 371 Temperature: 1.250000 Total energy: -786.974881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.974881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.974881 (E_RNA) where: Base-Base interactions energy: -437.654 where: short stacking energy: -188.235 Base-Backbone interact. energy: -1.034 local terms energy: -213.286526 where: bonds (distance) C4'-P energy: -45.518 bonds (distance) P-C4' energy: -39.653 flat angles C4'-P-C4' energy: -52.590 flat angles P-C4'-P energy: -29.184 tors. eta vs tors. theta energy: -46.342 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -819.438172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.438172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.438172 (E_RNA) where: Base-Base interactions energy: -463.573 where: short stacking energy: -200.750 Base-Backbone interact. energy: -0.920 local terms energy: -219.944928 where: bonds (distance) C4'-P energy: -43.600 bonds (distance) P-C4' energy: -47.031 flat angles C4'-P-C4' energy: -46.912 flat angles P-C4'-P energy: -35.215 tors. eta vs tors. theta energy: -47.187 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -786.624224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.624224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.224224 (E_RNA) where: Base-Base interactions energy: -457.044 where: short stacking energy: -181.373 Base-Backbone interact. energy: -0.845 local terms energy: -197.335531 where: bonds (distance) C4'-P energy: -34.807 bonds (distance) P-C4' energy: -37.279 flat angles C4'-P-C4' energy: -50.496 flat angles P-C4'-P energy: -31.143 tors. eta vs tors. theta energy: -43.611 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -1105.710467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.710467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.910467 (E_RNA) where: Base-Base interactions energy: -678.779 where: short stacking energy: -276.623 Base-Backbone interact. energy: -0.534 local terms energy: -289.597604 where: bonds (distance) C4'-P energy: -55.045 bonds (distance) P-C4' energy: -55.483 flat angles C4'-P-C4' energy: -53.674 flat angles P-C4'-P energy: -46.992 tors. eta vs tors. theta energy: -78.402 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -1060.329378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.329378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.529378 (E_RNA) where: Base-Base interactions energy: -638.844 where: short stacking energy: -271.570 Base-Backbone interact. energy: -0.086 local terms energy: -284.600046 where: bonds (distance) C4'-P energy: -55.642 bonds (distance) P-C4' energy: -42.961 flat angles C4'-P-C4' energy: -62.010 flat angles P-C4'-P energy: -47.550 tors. eta vs tors. theta energy: -76.438 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -1049.834555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.834555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.034555 (E_RNA) where: Base-Base interactions energy: -638.105 where: short stacking energy: -283.060 Base-Backbone interact. energy: -0.332 local terms energy: -274.597805 where: bonds (distance) C4'-P energy: -40.636 bonds (distance) P-C4' energy: -52.480 flat angles C4'-P-C4' energy: -55.561 flat angles P-C4'-P energy: -40.705 tors. eta vs tors. theta energy: -85.215 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -1035.191438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.191438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.991438 (E_RNA) where: Base-Base interactions energy: -612.953 where: short stacking energy: -265.558 Base-Backbone interact. energy: -0.181 local terms energy: -288.857336 where: bonds (distance) C4'-P energy: -45.508 bonds (distance) P-C4' energy: -59.211 flat angles C4'-P-C4' energy: -64.022 flat angles P-C4'-P energy: -35.152 tors. eta vs tors. theta energy: -84.964 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -969.156111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.156111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.356111 (E_RNA) where: Base-Base interactions energy: -584.685 where: short stacking energy: -239.475 Base-Backbone interact. energy: -1.648 local terms energy: -246.023412 where: bonds (distance) C4'-P energy: -55.730 bonds (distance) P-C4' energy: -43.791 flat angles C4'-P-C4' energy: -49.959 flat angles P-C4'-P energy: -29.620 tors. eta vs tors. theta energy: -66.924 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -916.832248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.832248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.032248 (E_RNA) where: Base-Base interactions energy: -529.167 where: short stacking energy: -224.152 Base-Backbone interact. energy: -0.380 local terms energy: -250.485121 where: bonds (distance) C4'-P energy: -49.013 bonds (distance) P-C4' energy: -40.335 flat angles C4'-P-C4' energy: -53.622 flat angles P-C4'-P energy: -41.049 tors. eta vs tors. theta energy: -66.466 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -880.799122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.799122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.799122 (E_RNA) where: Base-Base interactions energy: -508.938 where: short stacking energy: -220.647 Base-Backbone interact. energy: -1.045 local terms energy: -235.816934 where: bonds (distance) C4'-P energy: -50.091 bonds (distance) P-C4' energy: -43.679 flat angles C4'-P-C4' energy: -47.603 flat angles P-C4'-P energy: -33.421 tors. eta vs tors. theta energy: -61.022 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -794.160649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.160649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.360649 (E_RNA) where: Base-Base interactions energy: -446.582 where: short stacking energy: -185.472 Base-Backbone interact. energy: -0.019 local terms energy: -219.758855 where: bonds (distance) C4'-P energy: -38.818 bonds (distance) P-C4' energy: -55.422 flat angles C4'-P-C4' energy: -47.568 flat angles P-C4'-P energy: -32.758 tors. eta vs tors. theta energy: -45.192 Dist. restrs. and SS energy: -127.800 (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: 372 Temperature: 1.300000 Total energy: -826.353840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.353840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.353840 (E_RNA) where: Base-Base interactions energy: -484.127 where: short stacking energy: -206.001 Base-Backbone interact. energy: 0.850 local terms energy: -208.076507 where: bonds (distance) C4'-P energy: -34.750 bonds (distance) P-C4' energy: -39.097 flat angles C4'-P-C4' energy: -48.948 flat angles P-C4'-P energy: -28.666 tors. eta vs tors. theta energy: -56.615 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -790.494788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.494788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.494788 (E_RNA) where: Base-Base interactions energy: -461.820 where: short stacking energy: -186.301 Base-Backbone interact. energy: -0.901 local terms energy: -192.774165 where: bonds (distance) C4'-P energy: -33.954 bonds (distance) P-C4' energy: -41.402 flat angles C4'-P-C4' energy: -37.541 flat angles P-C4'-P energy: -27.387 tors. eta vs tors. theta energy: -52.491 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -1105.596528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.596528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.796528 (E_RNA) where: Base-Base interactions energy: -689.150 where: short stacking energy: -287.314 Base-Backbone interact. energy: -1.058 local terms energy: -278.588095 where: bonds (distance) C4'-P energy: -47.542 bonds (distance) P-C4' energy: -50.308 flat angles C4'-P-C4' energy: -55.550 flat angles P-C4'-P energy: -41.567 tors. eta vs tors. theta energy: -83.621 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -1060.734872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.734872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.934872 (E_RNA) where: Base-Base interactions energy: -635.959 where: short stacking energy: -281.196 Base-Backbone interact. energy: 0.604 local terms energy: -288.580439 where: bonds (distance) C4'-P energy: -52.611 bonds (distance) P-C4' energy: -57.630 flat angles C4'-P-C4' energy: -60.300 flat angles P-C4'-P energy: -36.168 tors. eta vs tors. theta energy: -81.872 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -1046.383967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.383967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.183967 (E_RNA) where: Base-Base interactions energy: -634.627 where: short stacking energy: -267.803 Base-Backbone interact. energy: -1.005 local terms energy: -277.551756 where: bonds (distance) C4'-P energy: -51.239 bonds (distance) P-C4' energy: -49.665 flat angles C4'-P-C4' energy: -58.678 flat angles P-C4'-P energy: -42.858 tors. eta vs tors. theta energy: -75.112 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -1025.435984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.435984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.435984 (E_RNA) where: Base-Base interactions energy: -608.889 where: short stacking energy: -265.857 Base-Backbone interact. energy: -0.172 local terms energy: -281.374804 where: bonds (distance) C4'-P energy: -46.930 bonds (distance) P-C4' energy: -50.004 flat angles C4'-P-C4' energy: -61.683 flat angles P-C4'-P energy: -40.097 tors. eta vs tors. theta energy: -82.660 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -967.604965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.604965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.804965 (E_RNA) where: Base-Base interactions energy: -588.401 where: short stacking energy: -245.235 Base-Backbone interact. energy: -0.591 local terms energy: -241.812510 where: bonds (distance) C4'-P energy: -50.498 bonds (distance) P-C4' energy: -36.112 flat angles C4'-P-C4' energy: -55.425 flat angles P-C4'-P energy: -32.737 tors. eta vs tors. theta energy: -67.041 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -921.091981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.091981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.291981 (E_RNA) where: Base-Base interactions energy: -539.811 where: short stacking energy: -226.466 Base-Backbone interact. energy: -0.637 local terms energy: -243.844567 where: bonds (distance) C4'-P energy: -44.956 bonds (distance) P-C4' energy: -44.832 flat angles C4'-P-C4' energy: -53.135 flat angles P-C4'-P energy: -31.813 tors. eta vs tors. theta energy: -69.108 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -877.714668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.714668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.514668 (E_RNA) where: Base-Base interactions energy: -513.870 where: short stacking energy: -214.011 Base-Backbone interact. energy: -2.071 local terms energy: -228.574005 where: bonds (distance) C4'-P energy: -47.491 bonds (distance) P-C4' energy: -34.529 flat angles C4'-P-C4' energy: -42.921 flat angles P-C4'-P energy: -34.906 tors. eta vs tors. theta energy: -68.728 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -842.277128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.277128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.877128 (E_RNA) where: Base-Base interactions energy: -482.538 where: short stacking energy: -207.469 Base-Backbone interact. energy: -0.526 local terms energy: -227.813365 where: bonds (distance) C4'-P energy: -49.369 bonds (distance) P-C4' energy: -30.682 flat angles C4'-P-C4' energy: -54.066 flat angles P-C4'-P energy: -36.174 tors. eta vs tors. theta energy: -57.522 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -740.701098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.701098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.701098 (E_RNA) where: Base-Base interactions energy: -403.165 where: short stacking energy: -176.657 Base-Backbone interact. energy: -1.757 local terms energy: -209.779123 where: bonds (distance) C4'-P energy: -45.503 bonds (distance) P-C4' energy: -40.212 flat angles C4'-P-C4' energy: -54.724 flat angles P-C4'-P energy: -34.902 tors. eta vs tors. theta energy: -34.438 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -801.069958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.069958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.069958 (E_RNA) where: Base-Base interactions energy: -450.315 where: short stacking energy: -191.513 Base-Backbone interact. energy: -0.673 local terms energy: -215.081584 where: bonds (distance) C4'-P energy: -40.811 bonds (distance) P-C4' energy: -43.287 flat angles C4'-P-C4' energy: -44.350 flat angles P-C4'-P energy: -30.881 tors. eta vs tors. theta energy: -55.753 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -1104.943396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.943396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.943396 (E_RNA) where: Base-Base interactions energy: -677.886 where: short stacking energy: -278.836 Base-Backbone interact. energy: 0.538 local terms energy: -292.594544 where: bonds (distance) C4'-P energy: -54.221 bonds (distance) P-C4' energy: -54.557 flat angles C4'-P-C4' energy: -61.174 flat angles P-C4'-P energy: -40.016 tors. eta vs tors. theta energy: -82.627 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -1072.664445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.664445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.664445 (E_RNA) where: Base-Base interactions energy: -642.210 where: short stacking energy: -280.857 Base-Backbone interact. energy: -0.365 local terms energy: -295.089884 where: bonds (distance) C4'-P energy: -56.584 bonds (distance) P-C4' energy: -51.529 flat angles C4'-P-C4' energy: -57.985 flat angles P-C4'-P energy: -41.433 tors. eta vs tors. theta energy: -87.559 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -1030.559471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.559471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.559471 (E_RNA) where: Base-Base interactions energy: -627.761 where: short stacking energy: -268.051 Base-Backbone interact. energy: 0.386 local terms energy: -268.183511 where: bonds (distance) C4'-P energy: -49.178 bonds (distance) P-C4' energy: -50.358 flat angles C4'-P-C4' energy: -52.524 flat angles P-C4'-P energy: -39.915 tors. eta vs tors. theta energy: -76.208 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -1008.910070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.910070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.910070 (E_RNA) where: Base-Base interactions energy: -610.406 where: short stacking energy: -259.076 Base-Backbone interact. energy: -2.110 local terms energy: -261.394304 where: bonds (distance) C4'-P energy: -46.584 bonds (distance) P-C4' energy: -42.817 flat angles C4'-P-C4' energy: -56.073 flat angles P-C4'-P energy: -39.440 tors. eta vs tors. theta energy: -76.481 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -940.231059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.231059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.031059 (E_RNA) where: Base-Base interactions energy: -583.018 where: short stacking energy: -249.492 Base-Backbone interact. energy: 2.610 local terms energy: -226.622932 where: bonds (distance) C4'-P energy: -54.549 bonds (distance) P-C4' energy: -32.643 flat angles C4'-P-C4' energy: -48.192 flat angles P-C4'-P energy: -29.478 tors. eta vs tors. theta energy: -61.761 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -935.851854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.851854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.851854 (E_RNA) where: Base-Base interactions energy: -566.568 where: short stacking energy: -229.693 Base-Backbone interact. energy: 0.782 local terms energy: -235.066445 where: bonds (distance) C4'-P energy: -34.432 bonds (distance) P-C4' energy: -45.384 flat angles C4'-P-C4' energy: -56.247 flat angles P-C4'-P energy: -36.227 tors. eta vs tors. theta energy: -62.777 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -853.348258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.348258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.348258 (E_RNA) where: Base-Base interactions energy: -485.614 where: short stacking energy: -204.895 Base-Backbone interact. energy: -0.936 local terms energy: -231.797469 where: bonds (distance) C4'-P energy: -49.043 bonds (distance) P-C4' energy: -48.188 flat angles C4'-P-C4' energy: -50.140 flat angles P-C4'-P energy: -38.740 tors. eta vs tors. theta energy: -45.687 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -867.476223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.476223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.676223 (E_RNA) where: Base-Base interactions energy: -506.551 where: short stacking energy: -211.056 Base-Backbone interact. energy: -0.634 local terms energy: -223.491768 where: bonds (distance) C4'-P energy: -37.714 bonds (distance) P-C4' energy: -51.326 flat angles C4'-P-C4' energy: -44.130 flat angles P-C4'-P energy: -35.401 tors. eta vs tors. theta energy: -54.920 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -795.098639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.098639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.898639 (E_RNA) where: Base-Base interactions energy: -448.642 where: short stacking energy: -186.560 Base-Backbone interact. energy: -1.078 local terms energy: -212.178739 where: bonds (distance) C4'-P energy: -38.048 bonds (distance) P-C4' energy: -46.608 flat angles C4'-P-C4' energy: -40.911 flat angles P-C4'-P energy: -29.898 tors. eta vs tors. theta energy: -56.714 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -726.961870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.961870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.561870 (E_RNA) where: Base-Base interactions energy: -410.074 where: short stacking energy: -184.747 Base-Backbone interact. energy: 1.706 local terms energy: -196.194420 where: bonds (distance) C4'-P energy: -38.266 bonds (distance) P-C4' energy: -41.912 flat angles C4'-P-C4' energy: -43.890 flat angles P-C4'-P energy: -27.899 tors. eta vs tors. theta energy: -44.227 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: 1, replica: 3 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -1116.255168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.255168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.055168 (E_RNA) where: Base-Base interactions energy: -706.111 where: short stacking energy: -288.345 Base-Backbone interact. energy: -0.449 local terms energy: -276.495545 where: bonds (distance) C4'-P energy: -49.971 bonds (distance) P-C4' energy: -47.833 flat angles C4'-P-C4' energy: -54.998 flat angles P-C4'-P energy: -41.222 tors. eta vs tors. theta energy: -82.471 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -1070.164385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.164385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.364385 (E_RNA) where: Base-Base interactions energy: -641.055 where: short stacking energy: -266.233 Base-Backbone interact. energy: -0.199 local terms energy: -292.109639 where: bonds (distance) C4'-P energy: -53.795 bonds (distance) P-C4' energy: -52.143 flat angles C4'-P-C4' energy: -55.333 flat angles P-C4'-P energy: -43.137 tors. eta vs tors. theta energy: -87.702 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -1037.018826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.018826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.218826 (E_RNA) where: Base-Base interactions energy: -639.934 where: short stacking energy: -262.583 Base-Backbone interact. energy: 1.261 local terms energy: -261.546073 where: bonds (distance) C4'-P energy: -43.554 bonds (distance) P-C4' energy: -54.223 flat angles C4'-P-C4' energy: -57.437 flat angles P-C4'-P energy: -31.942 tors. eta vs tors. theta energy: -74.389 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -1038.172878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.172878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.372878 (E_RNA) where: Base-Base interactions energy: -643.260 where: short stacking energy: -276.321 Base-Backbone interact. energy: -0.266 local terms energy: -257.846955 where: bonds (distance) C4'-P energy: -45.044 bonds (distance) P-C4' energy: -39.851 flat angles C4'-P-C4' energy: -56.942 flat angles P-C4'-P energy: -41.379 tors. eta vs tors. theta energy: -74.631 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -949.938011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.938011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.138011 (E_RNA) where: Base-Base interactions energy: -562.798 where: short stacking energy: -236.535 Base-Backbone interact. energy: -0.768 local terms energy: -249.572152 where: bonds (distance) C4'-P energy: -44.444 bonds (distance) P-C4' energy: -55.636 flat angles C4'-P-C4' energy: -52.277 flat angles P-C4'-P energy: -30.573 tors. eta vs tors. theta energy: -66.643 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -883.329955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.329955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.329955 (E_RNA) where: Base-Base interactions energy: -501.033 where: short stacking energy: -219.015 Base-Backbone interact. energy: 0.902 local terms energy: -248.198792 where: bonds (distance) C4'-P energy: -43.875 bonds (distance) P-C4' energy: -46.182 flat angles C4'-P-C4' energy: -54.318 flat angles P-C4'-P energy: -41.702 tors. eta vs tors. theta energy: -62.122 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -910.754155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.754155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.954155 (E_RNA) where: Base-Base interactions energy: -558.703 where: short stacking energy: -242.830 Base-Backbone interact. energy: -0.420 local terms energy: -214.831117 where: bonds (distance) C4'-P energy: -45.863 bonds (distance) P-C4' energy: -25.748 flat angles C4'-P-C4' energy: -50.427 flat angles P-C4'-P energy: -30.571 tors. eta vs tors. theta energy: -62.222 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -783.731739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.731739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.331739 (E_RNA) where: Base-Base interactions energy: -445.334 where: short stacking energy: -193.425 Base-Backbone interact. energy: 0.131 local terms energy: -207.129564 where: bonds (distance) C4'-P energy: -41.362 bonds (distance) P-C4' energy: -37.677 flat angles C4'-P-C4' energy: -47.642 flat angles P-C4'-P energy: -35.502 tors. eta vs tors. theta energy: -44.947 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -840.788678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.788678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.788678 (E_RNA) where: Base-Base interactions energy: -484.831 where: short stacking energy: -195.514 Base-Backbone interact. energy: -0.588 local terms energy: -220.369626 where: bonds (distance) C4'-P energy: -47.903 bonds (distance) P-C4' energy: -47.461 flat angles C4'-P-C4' energy: -39.301 flat angles P-C4'-P energy: -38.215 tors. eta vs tors. theta energy: -47.489 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -724.217187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.217187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.817187 (E_RNA) where: Base-Base interactions energy: -419.678 where: short stacking energy: -192.327 Base-Backbone interact. energy: -0.746 local terms energy: -190.393428 where: bonds (distance) C4'-P energy: -31.286 bonds (distance) P-C4' energy: -48.112 flat angles C4'-P-C4' energy: -45.806 flat angles P-C4'-P energy: -22.465 tors. eta vs tors. theta energy: -42.725 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: 376 Temperature: 0.900000 Total energy: -1113.241352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.241352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.441352 (E_RNA) where: Base-Base interactions energy: -689.800 where: short stacking energy: -280.795 Base-Backbone interact. energy: -0.074 local terms energy: -286.567662 where: bonds (distance) C4'-P energy: -55.122 bonds (distance) P-C4' energy: -54.470 flat angles C4'-P-C4' energy: -58.174 flat angles P-C4'-P energy: -40.757 tors. eta vs tors. theta energy: -78.044 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -1084.411519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.411519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.611519 (E_RNA) where: Base-Base interactions energy: -669.297 where: short stacking energy: -276.077 Base-Backbone interact. energy: -1.229 local terms energy: -277.085359 where: bonds (distance) C4'-P energy: -48.395 bonds (distance) P-C4' energy: -52.663 flat angles C4'-P-C4' energy: -60.386 flat angles P-C4'-P energy: -42.054 tors. eta vs tors. theta energy: -73.587 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -1025.018298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.018298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.218298 (E_RNA) where: Base-Base interactions energy: -619.137 where: short stacking energy: -249.950 Base-Backbone interact. energy: -0.262 local terms energy: -268.819131 where: bonds (distance) C4'-P energy: -45.753 bonds (distance) P-C4' energy: -52.782 flat angles C4'-P-C4' energy: -44.963 flat angles P-C4'-P energy: -45.143 tors. eta vs tors. theta energy: -80.178 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -1053.269460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.269460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.069460 (E_RNA) where: Base-Base interactions energy: -645.295 where: short stacking energy: -282.245 Base-Backbone interact. energy: -0.350 local terms energy: -274.424767 where: bonds (distance) C4'-P energy: -48.356 bonds (distance) P-C4' energy: -42.163 flat angles C4'-P-C4' energy: -61.504 flat angles P-C4'-P energy: -42.440 tors. eta vs tors. theta energy: -79.963 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -958.854454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.854454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.054454 (E_RNA) where: Base-Base interactions energy: -576.761 where: short stacking energy: -238.431 Base-Backbone interact. energy: -0.616 local terms energy: -244.677907 where: bonds (distance) C4'-P energy: -44.784 bonds (distance) P-C4' energy: -45.875 flat angles C4'-P-C4' energy: -50.991 flat angles P-C4'-P energy: -34.705 tors. eta vs tors. theta energy: -68.323 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -880.358574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.358574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.158574 (E_RNA) where: Base-Base interactions energy: -516.684 where: short stacking energy: -204.746 Base-Backbone interact. energy: 0.133 local terms energy: -230.606921 where: bonds (distance) C4'-P energy: -46.460 bonds (distance) P-C4' energy: -41.058 flat angles C4'-P-C4' energy: -50.994 flat angles P-C4'-P energy: -34.319 tors. eta vs tors. theta energy: -57.776 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -905.309250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.309250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.509250 (E_RNA) where: Base-Base interactions energy: -526.977 where: short stacking energy: -223.126 Base-Backbone interact. energy: -0.323 local terms energy: -241.209148 where: bonds (distance) C4'-P energy: -44.238 bonds (distance) P-C4' energy: -49.814 flat angles C4'-P-C4' energy: -39.486 flat angles P-C4'-P energy: -42.955 tors. eta vs tors. theta energy: -64.716 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -838.201700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.201700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.201700 (E_RNA) where: Base-Base interactions energy: -478.320 where: short stacking energy: -192.546 Base-Backbone interact. energy: -0.639 local terms energy: -224.243216 where: bonds (distance) C4'-P energy: -47.752 bonds (distance) P-C4' energy: -48.430 flat angles C4'-P-C4' energy: -46.053 flat angles P-C4'-P energy: -25.169 tors. eta vs tors. theta energy: -56.840 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -839.017151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.017151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.617151 (E_RNA) where: Base-Base interactions energy: -490.539 where: short stacking energy: -200.119 Base-Backbone interact. energy: -0.634 local terms energy: -216.444094 where: bonds (distance) C4'-P energy: -41.528 bonds (distance) P-C4' energy: -40.565 flat angles C4'-P-C4' energy: -53.903 flat angles P-C4'-P energy: -27.620 tors. eta vs tors. theta energy: -52.828 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -717.797674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.797674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.997674 (E_RNA) where: Base-Base interactions energy: -393.718 where: short stacking energy: -161.418 Base-Backbone interact. energy: 2.259 local terms energy: -189.539551 where: bonds (distance) C4'-P energy: -35.768 bonds (distance) P-C4' energy: -50.205 flat angles C4'-P-C4' energy: -42.448 flat angles P-C4'-P energy: -24.236 tors. eta vs tors. theta energy: -36.883 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -1107.610170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.610170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.810170 (E_RNA) where: Base-Base interactions energy: -678.101 where: short stacking energy: -274.658 Base-Backbone interact. energy: 0.295 local terms energy: -293.003591 where: bonds (distance) C4'-P energy: -59.000 bonds (distance) P-C4' energy: -49.688 flat angles C4'-P-C4' energy: -59.338 flat angles P-C4'-P energy: -47.143 tors. eta vs tors. theta energy: -77.835 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -1062.031743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.031743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.031743 (E_RNA) where: Base-Base interactions energy: -654.537 where: short stacking energy: -278.869 Base-Backbone interact. energy: -0.818 local terms energy: -271.677309 where: bonds (distance) C4'-P energy: -54.133 bonds (distance) P-C4' energy: -51.962 flat angles C4'-P-C4' energy: -52.163 flat angles P-C4'-P energy: -35.243 tors. eta vs tors. theta energy: -78.175 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -1040.947954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.947954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.947954 (E_RNA) where: Base-Base interactions energy: -637.215 where: short stacking energy: -264.877 Base-Backbone interact. energy: -0.302 local terms energy: -268.430985 where: bonds (distance) C4'-P energy: -42.504 bonds (distance) P-C4' energy: -45.285 flat angles C4'-P-C4' energy: -62.630 flat angles P-C4'-P energy: -39.624 tors. eta vs tors. theta energy: -78.389 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -1034.654199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.654199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.854199 (E_RNA) where: Base-Base interactions energy: -635.733 where: short stacking energy: -269.609 Base-Backbone interact. energy: 0.388 local terms energy: -262.510002 where: bonds (distance) C4'-P energy: -53.387 bonds (distance) P-C4' energy: -46.361 flat angles C4'-P-C4' energy: -49.051 flat angles P-C4'-P energy: -37.719 tors. eta vs tors. theta energy: -75.992 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -951.829571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.829571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.629571 (E_RNA) where: Base-Base interactions energy: -554.657 where: short stacking energy: -236.998 Base-Backbone interact. energy: -1.275 local terms energy: -262.697235 where: bonds (distance) C4'-P energy: -54.553 bonds (distance) P-C4' energy: -46.707 flat angles C4'-P-C4' energy: -53.513 flat angles P-C4'-P energy: -34.263 tors. eta vs tors. theta energy: -73.660 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -863.133577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.133577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.133577 (E_RNA) where: Base-Base interactions energy: -508.572 where: short stacking energy: -226.366 Base-Backbone interact. energy: -0.424 local terms energy: -219.138259 where: bonds (distance) C4'-P energy: -44.436 bonds (distance) P-C4' energy: -31.788 flat angles C4'-P-C4' energy: -58.388 flat angles P-C4'-P energy: -26.882 tors. eta vs tors. theta energy: -57.645 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -875.415716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.415716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.415716 (E_RNA) where: Base-Base interactions energy: -527.168 where: short stacking energy: -228.133 Base-Backbone interact. energy: -2.192 local terms energy: -211.056000 where: bonds (distance) C4'-P energy: -30.971 bonds (distance) P-C4' energy: -41.060 flat angles C4'-P-C4' energy: -45.419 flat angles P-C4'-P energy: -37.891 tors. eta vs tors. theta energy: -55.715 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -829.135162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.135162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.935162 (E_RNA) where: Base-Base interactions energy: -482.855 where: short stacking energy: -192.416 Base-Backbone interact. energy: 1.063 local terms energy: -214.142455 where: bonds (distance) C4'-P energy: -51.137 bonds (distance) P-C4' energy: -43.558 flat angles C4'-P-C4' energy: -41.749 flat angles P-C4'-P energy: -25.304 tors. eta vs tors. theta energy: -52.394 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -833.128137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.128137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.128137 (E_RNA) where: Base-Base interactions energy: -471.288 where: short stacking energy: -198.147 Base-Backbone interact. energy: -0.386 local terms energy: -226.454504 where: bonds (distance) C4'-P energy: -43.211 bonds (distance) P-C4' energy: -51.099 flat angles C4'-P-C4' energy: -44.221 flat angles P-C4'-P energy: -37.865 tors. eta vs tors. theta energy: -50.059 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -773.296085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.296085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.496085 (E_RNA) where: Base-Base interactions energy: -444.794 where: short stacking energy: -188.668 Base-Backbone interact. energy: 0.276 local terms energy: -191.977930 where: bonds (distance) C4'-P energy: -35.909 bonds (distance) P-C4' energy: -49.041 flat angles C4'-P-C4' energy: -39.064 flat angles P-C4'-P energy: -31.339 tors. eta vs tors. theta energy: -36.625 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -1073.132795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.132795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.332795 (E_RNA) where: Base-Base interactions energy: -654.098 where: short stacking energy: -289.352 Base-Backbone interact. energy: -0.136 local terms energy: -282.099305 where: bonds (distance) C4'-P energy: -51.826 bonds (distance) P-C4' energy: -54.560 flat angles C4'-P-C4' energy: -49.629 flat angles P-C4'-P energy: -46.586 tors. eta vs tors. theta energy: -79.498 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -1066.268766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.268766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.268766 (E_RNA) where: Base-Base interactions energy: -658.305 where: short stacking energy: -287.035 Base-Backbone interact. energy: 0.468 local terms energy: -273.432143 where: bonds (distance) C4'-P energy: -52.738 bonds (distance) P-C4' energy: -49.918 flat angles C4'-P-C4' energy: -53.509 flat angles P-C4'-P energy: -41.593 tors. eta vs tors. theta energy: -75.673 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -1041.166006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.166006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.366006 (E_RNA) where: Base-Base interactions energy: -633.184 where: short stacking energy: -259.655 Base-Backbone interact. energy: 4.992 local terms energy: -276.173885 where: bonds (distance) C4'-P energy: -55.427 bonds (distance) P-C4' energy: -51.756 flat angles C4'-P-C4' energy: -53.652 flat angles P-C4'-P energy: -40.625 tors. eta vs tors. theta energy: -74.713 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -1039.127595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.127595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.327595 (E_RNA) where: Base-Base interactions energy: -628.802 where: short stacking energy: -279.393 Base-Backbone interact. energy: -1.135 local terms energy: -272.391185 where: bonds (distance) C4'-P energy: -49.455 bonds (distance) P-C4' energy: -50.407 flat angles C4'-P-C4' energy: -54.181 flat angles P-C4'-P energy: -38.272 tors. eta vs tors. theta energy: -80.076 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -895.528420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.528420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.528420 (E_RNA) where: Base-Base interactions energy: -524.478 where: short stacking energy: -233.900 Base-Backbone interact. energy: 1.078 local terms energy: -237.128269 where: bonds (distance) C4'-P energy: -46.343 bonds (distance) P-C4' energy: -54.020 flat angles C4'-P-C4' energy: -47.993 flat angles P-C4'-P energy: -39.950 tors. eta vs tors. theta energy: -48.822 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -936.809896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.809896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.409896 (E_RNA) where: Base-Base interactions energy: -548.227 where: short stacking energy: -234.043 Base-Backbone interact. energy: 1.717 local terms energy: -258.899843 where: bonds (distance) C4'-P energy: -44.531 bonds (distance) P-C4' energy: -46.984 flat angles C4'-P-C4' energy: -64.148 flat angles P-C4'-P energy: -37.658 tors. eta vs tors. theta energy: -65.579 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -797.502162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.502162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.702162 (E_RNA) where: Base-Base interactions energy: -458.498 where: short stacking energy: -180.442 Base-Backbone interact. energy: 2.247 local terms energy: -204.451755 where: bonds (distance) C4'-P energy: -45.005 bonds (distance) P-C4' energy: -34.662 flat angles C4'-P-C4' energy: -40.030 flat angles P-C4'-P energy: -35.508 tors. eta vs tors. theta energy: -49.247 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -824.617355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.617355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.017355 (E_RNA) where: Base-Base interactions energy: -480.468 where: short stacking energy: -202.344 Base-Backbone interact. energy: -0.481 local terms energy: -214.068569 where: bonds (distance) C4'-P energy: -47.227 bonds (distance) P-C4' energy: -46.461 flat angles C4'-P-C4' energy: -43.964 flat angles P-C4'-P energy: -31.384 tors. eta vs tors. theta energy: -45.033 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -845.287732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.287732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.087732 (E_RNA) where: Base-Base interactions energy: -479.747 where: short stacking energy: -205.903 Base-Backbone interact. energy: -0.477 local terms energy: -231.864235 where: bonds (distance) C4'-P energy: -50.216 bonds (distance) P-C4' energy: -42.899 flat angles C4'-P-C4' energy: -55.368 flat angles P-C4'-P energy: -26.006 tors. eta vs tors. theta energy: -57.375 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -760.603105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.603105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.603105 (E_RNA) where: Base-Base interactions energy: -436.678 where: short stacking energy: -175.858 Base-Backbone interact. energy: 1.212 local terms energy: -190.137287 where: bonds (distance) C4'-P energy: -36.946 bonds (distance) P-C4' energy: -38.746 flat angles C4'-P-C4' energy: -52.524 flat angles P-C4'-P energy: -26.299 tors. eta vs tors. theta energy: -35.622 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -1074.792976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.792976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.992976 (E_RNA) where: Base-Base interactions energy: -646.534 where: short stacking energy: -263.220 Base-Backbone interact. energy: -0.640 local terms energy: -290.819183 where: bonds (distance) C4'-P energy: -57.515 bonds (distance) P-C4' energy: -56.664 flat angles C4'-P-C4' energy: -59.673 flat angles P-C4'-P energy: -42.675 tors. eta vs tors. theta energy: -74.291 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -1084.140041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.140041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.340041 (E_RNA) where: Base-Base interactions energy: -648.634 where: short stacking energy: -275.434 Base-Backbone interact. energy: -0.591 local terms energy: -298.114584 where: bonds (distance) C4'-P energy: -49.893 bonds (distance) P-C4' energy: -56.347 flat angles C4'-P-C4' energy: -66.437 flat angles P-C4'-P energy: -42.584 tors. eta vs tors. theta energy: -82.855 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -1048.230564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.230564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.430564 (E_RNA) where: Base-Base interactions energy: -637.000 where: short stacking energy: -273.918 Base-Backbone interact. energy: -0.179 local terms energy: -274.251409 where: bonds (distance) C4'-P energy: -51.537 bonds (distance) P-C4' energy: -48.187 flat angles C4'-P-C4' energy: -56.522 flat angles P-C4'-P energy: -36.113 tors. eta vs tors. theta energy: -81.893 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -1031.533583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.533583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.333583 (E_RNA) where: Base-Base interactions energy: -642.561 where: short stacking energy: -270.905 Base-Backbone interact. energy: 1.067 local terms energy: -256.838856 where: bonds (distance) C4'-P energy: -48.502 bonds (distance) P-C4' energy: -49.442 flat angles C4'-P-C4' energy: -50.249 flat angles P-C4'-P energy: -37.398 tors. eta vs tors. theta energy: -71.249 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -903.107313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.107313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.107313 (E_RNA) where: Base-Base interactions energy: -523.381 where: short stacking energy: -230.082 Base-Backbone interact. energy: -2.082 local terms energy: -242.644639 where: bonds (distance) C4'-P energy: -48.736 bonds (distance) P-C4' energy: -37.533 flat angles C4'-P-C4' energy: -50.912 flat angles P-C4'-P energy: -40.282 tors. eta vs tors. theta energy: -65.182 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -939.754693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.754693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.954693 (E_RNA) where: Base-Base interactions energy: -560.744 where: short stacking energy: -238.513 Base-Backbone interact. energy: -1.863 local terms energy: -240.347757 where: bonds (distance) C4'-P energy: -38.210 bonds (distance) P-C4' energy: -53.604 flat angles C4'-P-C4' energy: -55.473 flat angles P-C4'-P energy: -32.556 tors. eta vs tors. theta energy: -60.505 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -819.707730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.707730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.707730 (E_RNA) where: Base-Base interactions energy: -461.963 where: short stacking energy: -197.757 Base-Backbone interact. energy: -0.615 local terms energy: -222.129196 where: bonds (distance) C4'-P energy: -51.481 bonds (distance) P-C4' energy: -46.731 flat angles C4'-P-C4' energy: -45.532 flat angles P-C4'-P energy: -26.921 tors. eta vs tors. theta energy: -51.464 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -866.517093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.517093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.517093 (E_RNA) where: Base-Base interactions energy: -481.046 where: short stacking energy: -219.037 Base-Backbone interact. energy: -0.181 local terms energy: -250.290203 where: bonds (distance) C4'-P energy: -53.338 bonds (distance) P-C4' energy: -47.168 flat angles C4'-P-C4' energy: -54.843 flat angles P-C4'-P energy: -30.785 tors. eta vs tors. theta energy: -64.157 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -837.264573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.264573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.264573 (E_RNA) where: Base-Base interactions energy: -486.467 where: short stacking energy: -208.055 Base-Backbone interact. energy: -0.246 local terms energy: -215.551737 where: bonds (distance) C4'-P energy: -37.054 bonds (distance) P-C4' energy: -51.178 flat angles C4'-P-C4' energy: -47.342 flat angles P-C4'-P energy: -21.891 tors. eta vs tors. theta energy: -58.086 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -750.692933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.692933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.492933 (E_RNA) where: Base-Base interactions energy: -417.662 where: short stacking energy: -175.291 Base-Backbone interact. energy: -0.272 local terms energy: -199.559781 where: bonds (distance) C4'-P energy: -41.233 bonds (distance) P-C4' energy: -41.699 flat angles C4'-P-C4' energy: -49.438 flat angles P-C4'-P energy: -27.248 tors. eta vs tors. theta energy: -39.941 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -1080.895758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.895758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.095758 (E_RNA) where: Base-Base interactions energy: -667.558 where: short stacking energy: -260.792 Base-Backbone interact. energy: 0.157 local terms energy: -276.695078 where: bonds (distance) C4'-P energy: -45.670 bonds (distance) P-C4' energy: -49.633 flat angles C4'-P-C4' energy: -57.682 flat angles P-C4'-P energy: -48.308 tors. eta vs tors. theta energy: -75.402 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -1072.720190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.720190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.720190 (E_RNA) where: Base-Base interactions energy: -658.245 where: short stacking energy: -280.203 Base-Backbone interact. energy: 0.314 local terms energy: -279.789076 where: bonds (distance) C4'-P energy: -50.152 bonds (distance) P-C4' energy: -52.154 flat angles C4'-P-C4' energy: -55.825 flat angles P-C4'-P energy: -39.436 tors. eta vs tors. theta energy: -82.223 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -1051.088384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.088384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.288384 (E_RNA) where: Base-Base interactions energy: -641.667 where: short stacking energy: -269.011 Base-Backbone interact. energy: 0.191 local terms energy: -272.812984 where: bonds (distance) C4'-P energy: -46.722 bonds (distance) P-C4' energy: -53.133 flat angles C4'-P-C4' energy: -62.912 flat angles P-C4'-P energy: -35.151 tors. eta vs tors. theta energy: -74.894 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -1000.162273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.162273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.162273 (E_RNA) where: Base-Base interactions energy: -619.981 where: short stacking energy: -267.429 Base-Backbone interact. energy: -0.980 local terms energy: -244.201381 where: bonds (distance) C4'-P energy: -40.849 bonds (distance) P-C4' energy: -38.039 flat angles C4'-P-C4' energy: -60.867 flat angles P-C4'-P energy: -33.363 tors. eta vs tors. theta energy: -71.084 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -930.275091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.275091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.875091 (E_RNA) where: Base-Base interactions energy: -536.661 where: short stacking energy: -224.965 Base-Backbone interact. energy: -0.421 local terms energy: -261.792821 where: bonds (distance) C4'-P energy: -52.206 bonds (distance) P-C4' energy: -56.485 flat angles C4'-P-C4' energy: -44.088 flat angles P-C4'-P energy: -39.974 tors. eta vs tors. theta energy: -69.039 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -887.011023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.011023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.211023 (E_RNA) where: Base-Base interactions energy: -521.917 where: short stacking energy: -226.122 Base-Backbone interact. energy: -0.943 local terms energy: -236.351297 where: bonds (distance) C4'-P energy: -44.946 bonds (distance) P-C4' energy: -51.825 flat angles C4'-P-C4' energy: -51.877 flat angles P-C4'-P energy: -28.209 tors. eta vs tors. theta energy: -59.494 Dist. restrs. and SS energy: -127.800 (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: 380 Temperature: 1.200000 Total energy: -864.119188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.119188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.919188 (E_RNA) where: Base-Base interactions energy: -498.401 where: short stacking energy: -206.443 Base-Backbone interact. energy: -0.009 local terms energy: -232.508668 where: bonds (distance) C4'-P energy: -44.849 bonds (distance) P-C4' energy: -46.975 flat angles C4'-P-C4' energy: -54.339 flat angles P-C4'-P energy: -29.079 tors. eta vs tors. theta energy: -57.267 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -794.511505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.511505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.511505 (E_RNA) where: Base-Base interactions energy: -463.818 where: short stacking energy: -189.664 Base-Backbone interact. energy: -0.873 local terms energy: -194.820276 where: bonds (distance) C4'-P energy: -36.433 bonds (distance) P-C4' energy: -40.477 flat angles C4'-P-C4' energy: -47.271 flat angles P-C4'-P energy: -30.396 tors. eta vs tors. theta energy: -40.244 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -804.059302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.059302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.859302 (E_RNA) where: Base-Base interactions energy: -467.943 where: short stacking energy: -209.955 Base-Backbone interact. energy: -0.555 local terms energy: -202.361337 where: bonds (distance) C4'-P energy: -41.820 bonds (distance) P-C4' energy: -27.304 flat angles C4'-P-C4' energy: -52.593 flat angles P-C4'-P energy: -30.509 tors. eta vs tors. theta energy: -50.135 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -743.286007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.286007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.486007 (E_RNA) where: Base-Base interactions energy: -434.380 where: short stacking energy: -185.078 Base-Backbone interact. energy: 0.699 local terms energy: -172.805352 where: bonds (distance) C4'-P energy: -25.364 bonds (distance) P-C4' energy: -42.344 flat angles C4'-P-C4' energy: -36.093 flat angles P-C4'-P energy: -28.629 tors. eta vs tors. theta energy: -40.376 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -1090.281259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.281259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.481259 (E_RNA) where: Base-Base interactions energy: -683.297 where: short stacking energy: -288.253 Base-Backbone interact. energy: -0.075 local terms energy: -270.108776 where: bonds (distance) C4'-P energy: -50.303 bonds (distance) P-C4' energy: -49.506 flat angles C4'-P-C4' energy: -54.254 flat angles P-C4'-P energy: -38.376 tors. eta vs tors. theta energy: -77.669 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -1078.310263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.310263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.510263 (E_RNA) where: Base-Base interactions energy: -659.296 where: short stacking energy: -270.588 Base-Backbone interact. energy: 3.150 local terms energy: -285.364100 where: bonds (distance) C4'-P energy: -57.169 bonds (distance) P-C4' energy: -51.208 flat angles C4'-P-C4' energy: -59.651 flat angles P-C4'-P energy: -39.020 tors. eta vs tors. theta energy: -78.316 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -1035.492662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.492662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.492662 (E_RNA) where: Base-Base interactions energy: -632.757 where: short stacking energy: -272.571 Base-Backbone interact. energy: 2.175 local terms energy: -269.911377 where: bonds (distance) C4'-P energy: -48.077 bonds (distance) P-C4' energy: -44.853 flat angles C4'-P-C4' energy: -57.880 flat angles P-C4'-P energy: -41.544 tors. eta vs tors. theta energy: -77.557 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -1014.314791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.314791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.314791 (E_RNA) where: Base-Base interactions energy: -617.868 where: short stacking energy: -264.677 Base-Backbone interact. energy: -0.320 local terms energy: -261.126751 where: bonds (distance) C4'-P energy: -49.504 bonds (distance) P-C4' energy: -45.524 flat angles C4'-P-C4' energy: -49.421 flat angles P-C4'-P energy: -38.512 tors. eta vs tors. theta energy: -78.165 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -946.557102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.557102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.357102 (E_RNA) where: Base-Base interactions energy: -568.290 where: short stacking energy: -257.146 Base-Backbone interact. energy: 0.664 local terms energy: -245.731022 where: bonds (distance) C4'-P energy: -41.678 bonds (distance) P-C4' energy: -41.535 flat angles C4'-P-C4' energy: -55.213 flat angles P-C4'-P energy: -35.075 tors. eta vs tors. theta energy: -72.229 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -884.692349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.692349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.492349 (E_RNA) where: Base-Base interactions energy: -535.340 where: short stacking energy: -232.280 Base-Backbone interact. energy: 3.764 local terms energy: -219.915945 where: bonds (distance) C4'-P energy: -40.350 bonds (distance) P-C4' energy: -48.772 flat angles C4'-P-C4' energy: -46.746 flat angles P-C4'-P energy: -27.319 tors. eta vs tors. theta energy: -56.728 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -860.212115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.212115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.212115 (E_RNA) where: Base-Base interactions energy: -497.698 where: short stacking energy: -213.985 Base-Backbone interact. energy: -0.798 local terms energy: -226.716626 where: bonds (distance) C4'-P energy: -46.552 bonds (distance) P-C4' energy: -43.767 flat angles C4'-P-C4' energy: -48.004 flat angles P-C4'-P energy: -36.487 tors. eta vs tors. theta energy: -51.907 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -820.581282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.581282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.581282 (E_RNA) where: Base-Base interactions energy: -468.223 where: short stacking energy: -207.892 Base-Backbone interact. energy: -0.052 local terms energy: -217.305968 where: bonds (distance) C4'-P energy: -40.389 bonds (distance) P-C4' energy: -44.919 flat angles C4'-P-C4' energy: -47.258 flat angles P-C4'-P energy: -36.445 tors. eta vs tors. theta energy: -48.294 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -792.596611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.596611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.596611 (E_RNA) where: Base-Base interactions energy: -458.900 where: short stacking energy: -177.756 Base-Backbone interact. energy: 2.666 local terms energy: -201.362347 where: bonds (distance) C4'-P energy: -41.228 bonds (distance) P-C4' energy: -40.669 flat angles C4'-P-C4' energy: -46.216 flat angles P-C4'-P energy: -37.090 tors. eta vs tors. theta energy: -36.159 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -752.800729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.800729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.800729 (E_RNA) where: Base-Base interactions energy: -432.426 where: short stacking energy: -181.618 Base-Backbone interact. energy: -1.020 local terms energy: -184.355072 where: bonds (distance) C4'-P energy: -29.750 bonds (distance) P-C4' energy: -43.211 flat angles C4'-P-C4' energy: -44.911 flat angles P-C4'-P energy: -24.759 tors. eta vs tors. theta energy: -41.725 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -1098.350245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.350245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.550245 (E_RNA) where: Base-Base interactions energy: -666.384 where: short stacking energy: -278.679 Base-Backbone interact. energy: -0.255 local terms energy: -294.911035 where: bonds (distance) C4'-P energy: -49.534 bonds (distance) P-C4' energy: -53.138 flat angles C4'-P-C4' energy: -62.887 flat angles P-C4'-P energy: -44.006 tors. eta vs tors. theta energy: -85.345 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -1070.564624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.564624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.764624 (E_RNA) where: Base-Base interactions energy: -650.289 where: short stacking energy: -278.331 Base-Backbone interact. energy: 0.450 local terms energy: -283.926220 where: bonds (distance) C4'-P energy: -49.085 bonds (distance) P-C4' energy: -46.820 flat angles C4'-P-C4' energy: -63.615 flat angles P-C4'-P energy: -40.895 tors. eta vs tors. theta energy: -83.511 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -1051.938406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.938406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.138406 (E_RNA) where: Base-Base interactions energy: -632.810 where: short stacking energy: -267.198 Base-Backbone interact. energy: -0.548 local terms energy: -281.780748 where: bonds (distance) C4'-P energy: -52.782 bonds (distance) P-C4' energy: -50.264 flat angles C4'-P-C4' energy: -59.002 flat angles P-C4'-P energy: -40.507 tors. eta vs tors. theta energy: -79.225 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -1025.610445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.610445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.610445 (E_RNA) where: Base-Base interactions energy: -622.959 where: short stacking energy: -267.016 Base-Backbone interact. energy: -0.321 local terms energy: -267.331021 where: bonds (distance) C4'-P energy: -57.894 bonds (distance) P-C4' energy: -41.215 flat angles C4'-P-C4' energy: -56.423 flat angles P-C4'-P energy: -34.036 tors. eta vs tors. theta energy: -77.764 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -938.757657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.757657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.757657 (E_RNA) where: Base-Base interactions energy: -550.446 where: short stacking energy: -236.783 Base-Backbone interact. energy: 1.108 local terms energy: -254.418915 where: bonds (distance) C4'-P energy: -41.880 bonds (distance) P-C4' energy: -54.143 flat angles C4'-P-C4' energy: -50.254 flat angles P-C4'-P energy: -37.573 tors. eta vs tors. theta energy: -70.569 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -948.122637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.122637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.722637 (E_RNA) where: Base-Base interactions energy: -564.068 where: short stacking energy: -248.203 Base-Backbone interact. energy: -0.691 local terms energy: -251.963710 where: bonds (distance) C4'-P energy: -46.547 bonds (distance) P-C4' energy: -50.459 flat angles C4'-P-C4' energy: -42.530 flat angles P-C4'-P energy: -43.001 tors. eta vs tors. theta energy: -69.427 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -858.850782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.850782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.850782 (E_RNA) where: Base-Base interactions energy: -500.123 where: short stacking energy: -208.491 Base-Backbone interact. energy: 3.733 local terms energy: -227.460434 where: bonds (distance) C4'-P energy: -42.689 bonds (distance) P-C4' energy: -50.570 flat angles C4'-P-C4' energy: -50.098 flat angles P-C4'-P energy: -30.362 tors. eta vs tors. theta energy: -53.741 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -839.701246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.701246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.901246 (E_RNA) where: Base-Base interactions energy: -499.392 where: short stacking energy: -226.378 Base-Backbone interact. energy: -0.141 local terms energy: -203.368019 where: bonds (distance) C4'-P energy: -24.324 bonds (distance) P-C4' energy: -35.684 flat angles C4'-P-C4' energy: -45.445 flat angles P-C4'-P energy: -32.047 tors. eta vs tors. theta energy: -65.868 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -770.501025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.501025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.101025 (E_RNA) where: Base-Base interactions energy: -449.288 where: short stacking energy: -183.449 Base-Backbone interact. energy: -0.351 local terms energy: -189.461752 where: bonds (distance) C4'-P energy: -37.974 bonds (distance) P-C4' energy: -29.462 flat angles C4'-P-C4' energy: -32.925 flat angles P-C4'-P energy: -36.625 tors. eta vs tors. theta energy: -52.476 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -800.075052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.075052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.275052 (E_RNA) where: Base-Base interactions energy: -474.144 where: short stacking energy: -186.513 Base-Backbone interact. energy: -1.079 local terms energy: -188.051550 where: bonds (distance) C4'-P energy: -40.787 bonds (distance) P-C4' energy: -40.833 flat angles C4'-P-C4' energy: -42.268 flat angles P-C4'-P energy: -28.379 tors. eta vs tors. theta energy: -35.784 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -1081.275555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.275555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.275555 (E_RNA) where: Base-Base interactions energy: -659.651 where: short stacking energy: -295.342 Base-Backbone interact. energy: 1.149 local terms energy: -287.773331 where: bonds (distance) C4'-P energy: -42.704 bonds (distance) P-C4' energy: -54.071 flat angles C4'-P-C4' energy: -57.659 flat angles P-C4'-P energy: -46.729 tors. eta vs tors. theta energy: -86.610 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -1071.622608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.622608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.822608 (E_RNA) where: Base-Base interactions energy: -666.149 where: short stacking energy: -272.402 Base-Backbone interact. energy: -1.644 local terms energy: -267.029970 where: bonds (distance) C4'-P energy: -41.733 bonds (distance) P-C4' energy: -51.900 flat angles C4'-P-C4' energy: -57.722 flat angles P-C4'-P energy: -36.713 tors. eta vs tors. theta energy: -78.963 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -1045.267331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.267331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.467331 (E_RNA) where: Base-Base interactions energy: -644.623 where: short stacking energy: -277.499 Base-Backbone interact. energy: -0.744 local terms energy: -263.100690 where: bonds (distance) C4'-P energy: -39.329 bonds (distance) P-C4' energy: -43.041 flat angles C4'-P-C4' energy: -51.467 flat angles P-C4'-P energy: -46.900 tors. eta vs tors. theta energy: -82.363 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -1034.642173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.642173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.642173 (E_RNA) where: Base-Base interactions energy: -639.076 where: short stacking energy: -269.953 Base-Backbone interact. energy: -0.454 local terms energy: -260.112321 where: bonds (distance) C4'-P energy: -35.139 bonds (distance) P-C4' energy: -54.795 flat angles C4'-P-C4' energy: -54.478 flat angles P-C4'-P energy: -36.809 tors. eta vs tors. theta energy: -78.891 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -934.444571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.444571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.644571 (E_RNA) where: Base-Base interactions energy: -553.701 where: short stacking energy: -233.203 Base-Backbone interact. energy: -0.439 local terms energy: -243.504886 where: bonds (distance) C4'-P energy: -47.668 bonds (distance) P-C4' energy: -48.258 flat angles C4'-P-C4' energy: -51.145 flat angles P-C4'-P energy: -26.829 tors. eta vs tors. theta energy: -69.604 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -912.500434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.500434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.500434 (E_RNA) where: Base-Base interactions energy: -515.173 where: short stacking energy: -236.087 Base-Backbone interact. energy: 1.802 local terms energy: -264.129326 where: bonds (distance) C4'-P energy: -52.662 bonds (distance) P-C4' energy: -58.242 flat angles C4'-P-C4' energy: -59.864 flat angles P-C4'-P energy: -30.261 tors. eta vs tors. theta energy: -63.099 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -839.878839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.878839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.278839 (E_RNA) where: Base-Base interactions energy: -495.077 where: short stacking energy: -221.368 Base-Backbone interact. energy: 6.445 local terms energy: -221.647293 where: bonds (distance) C4'-P energy: -42.794 bonds (distance) P-C4' energy: -44.584 flat angles C4'-P-C4' energy: -51.750 flat angles P-C4'-P energy: -24.457 tors. eta vs tors. theta energy: -58.063 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -781.667469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.667469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.867469 (E_RNA) where: Base-Base interactions energy: -444.225 where: short stacking energy: -175.681 Base-Backbone interact. energy: -0.348 local terms energy: -200.294478 where: bonds (distance) C4'-P energy: -35.524 bonds (distance) P-C4' energy: -46.685 flat angles C4'-P-C4' energy: -50.780 flat angles P-C4'-P energy: -31.094 tors. eta vs tors. theta energy: -36.211 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -807.762648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.762648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.762648 (E_RNA) where: Base-Base interactions energy: -461.635 where: short stacking energy: -200.008 Base-Backbone interact. energy: -0.431 local terms energy: -210.697214 where: bonds (distance) C4'-P energy: -43.544 bonds (distance) P-C4' energy: -44.266 flat angles C4'-P-C4' energy: -47.074 flat angles P-C4'-P energy: -32.246 tors. eta vs tors. theta energy: -43.567 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -768.769971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.769971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.569971 (E_RNA) where: Base-Base interactions energy: -423.440 where: short stacking energy: -191.321 Base-Backbone interact. energy: -1.445 local terms energy: -219.684773 where: bonds (distance) C4'-P energy: -41.121 bonds (distance) P-C4' energy: -50.718 flat angles C4'-P-C4' energy: -47.490 flat angles P-C4'-P energy: -34.998 tors. eta vs tors. theta energy: -45.358 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -1078.679034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.679034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.679034 (E_RNA) where: Base-Base interactions energy: -640.300 where: short stacking energy: -285.612 Base-Backbone interact. energy: -0.351 local terms energy: -303.027406 where: bonds (distance) C4'-P energy: -53.921 bonds (distance) P-C4' energy: -53.534 flat angles C4'-P-C4' energy: -62.830 flat angles P-C4'-P energy: -41.538 tors. eta vs tors. theta energy: -91.205 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -1077.873464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.873464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.673464 (E_RNA) where: Base-Base interactions energy: -658.181 where: short stacking energy: -279.722 Base-Backbone interact. energy: -0.286 local terms energy: -286.206367 where: bonds (distance) C4'-P energy: -49.935 bonds (distance) P-C4' energy: -59.529 flat angles C4'-P-C4' energy: -57.123 flat angles P-C4'-P energy: -45.497 tors. eta vs tors. theta energy: -74.122 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -1042.810834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.810834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.610834 (E_RNA) where: Base-Base interactions energy: -645.048 where: short stacking energy: -270.220 Base-Backbone interact. energy: 1.381 local terms energy: -265.943704 where: bonds (distance) C4'-P energy: -55.047 bonds (distance) P-C4' energy: -47.781 flat angles C4'-P-C4' energy: -55.892 flat angles P-C4'-P energy: -39.274 tors. eta vs tors. theta energy: -67.950 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -1022.169606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.169606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.769606 (E_RNA) where: Base-Base interactions energy: -623.323 where: short stacking energy: -259.280 Base-Backbone interact. energy: -0.261 local terms energy: -267.184773 where: bonds (distance) C4'-P energy: -46.282 bonds (distance) P-C4' energy: -51.099 flat angles C4'-P-C4' energy: -56.176 flat angles P-C4'-P energy: -40.577 tors. eta vs tors. theta energy: -73.051 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -919.402287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.402287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.002287 (E_RNA) where: Base-Base interactions energy: -524.677 where: short stacking energy: -242.596 Base-Backbone interact. energy: -1.066 local terms energy: -262.259303 where: bonds (distance) C4'-P energy: -43.803 bonds (distance) P-C4' energy: -54.116 flat angles C4'-P-C4' energy: -49.254 flat angles P-C4'-P energy: -43.195 tors. eta vs tors. theta energy: -71.891 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -916.768902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.768902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.768902 (E_RNA) where: Base-Base interactions energy: -545.653 where: short stacking energy: -212.045 Base-Backbone interact. energy: -0.501 local terms energy: -235.615105 where: bonds (distance) C4'-P energy: -44.359 bonds (distance) P-C4' energy: -43.202 flat angles C4'-P-C4' energy: -54.242 flat angles P-C4'-P energy: -31.319 tors. eta vs tors. theta energy: -62.494 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -807.786258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.786258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.586258 (E_RNA) where: Base-Base interactions energy: -463.579 where: short stacking energy: -200.834 Base-Backbone interact. energy: 0.099 local terms energy: -211.105540 where: bonds (distance) C4'-P energy: -32.038 bonds (distance) P-C4' energy: -45.565 flat angles C4'-P-C4' energy: -48.641 flat angles P-C4'-P energy: -38.635 tors. eta vs tors. theta energy: -46.226 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -849.933671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.933671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.133671 (E_RNA) where: Base-Base interactions energy: -479.385 where: short stacking energy: -211.762 Base-Backbone interact. energy: -0.854 local terms energy: -232.894835 where: bonds (distance) C4'-P energy: -44.221 bonds (distance) P-C4' energy: -48.311 flat angles C4'-P-C4' energy: -53.217 flat angles P-C4'-P energy: -30.022 tors. eta vs tors. theta energy: -57.123 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -768.829791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.829791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.629791 (E_RNA) where: Base-Base interactions energy: -419.695 where: short stacking energy: -162.051 Base-Backbone interact. energy: 0.469 local terms energy: -216.404034 where: bonds (distance) C4'-P energy: -42.511 bonds (distance) P-C4' energy: -47.199 flat angles C4'-P-C4' energy: -51.352 flat angles P-C4'-P energy: -35.243 tors. eta vs tors. theta energy: -40.098 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -767.188596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.188596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.788596 (E_RNA) where: Base-Base interactions energy: -435.956 where: short stacking energy: -174.809 Base-Backbone interact. energy: -0.277 local terms energy: -199.555537 where: bonds (distance) C4'-P energy: -48.394 bonds (distance) P-C4' energy: -37.534 flat angles C4'-P-C4' energy: -36.645 flat angles P-C4'-P energy: -38.243 tors. eta vs tors. theta energy: -38.739 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -1082.245740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.245740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.445740 (E_RNA) where: Base-Base interactions energy: -653.458 where: short stacking energy: -285.684 Base-Backbone interact. energy: 0.156 local terms energy: -292.143732 where: bonds (distance) C4'-P energy: -49.021 bonds (distance) P-C4' energy: -55.784 flat angles C4'-P-C4' energy: -58.608 flat angles P-C4'-P energy: -44.468 tors. eta vs tors. theta energy: -84.261 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -1065.199151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.199151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.399151 (E_RNA) where: Base-Base interactions energy: -651.685 where: short stacking energy: -270.521 Base-Backbone interact. energy: -0.730 local terms energy: -275.984697 where: bonds (distance) C4'-P energy: -63.982 bonds (distance) P-C4' energy: -48.211 flat angles C4'-P-C4' energy: -56.561 flat angles P-C4'-P energy: -26.825 tors. eta vs tors. theta energy: -80.405 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -1043.082483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.082483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.082483 (E_RNA) where: Base-Base interactions energy: -627.049 where: short stacking energy: -270.712 Base-Backbone interact. energy: -0.329 local terms energy: -280.704681 where: bonds (distance) C4'-P energy: -49.508 bonds (distance) P-C4' energy: -51.594 flat angles C4'-P-C4' energy: -53.952 flat angles P-C4'-P energy: -46.829 tors. eta vs tors. theta energy: -78.822 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -1027.933608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.933608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.733608 (E_RNA) where: Base-Base interactions energy: -641.322 where: short stacking energy: -269.074 Base-Backbone interact. energy: -0.518 local terms energy: -252.893107 where: bonds (distance) C4'-P energy: -45.934 bonds (distance) P-C4' energy: -41.103 flat angles C4'-P-C4' energy: -51.966 flat angles P-C4'-P energy: -43.281 tors. eta vs tors. theta energy: -70.609 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -916.079687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.079687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.279687 (E_RNA) where: Base-Base interactions energy: -555.706 where: short stacking energy: -234.661 Base-Backbone interact. energy: -0.866 local terms energy: -231.707439 where: bonds (distance) C4'-P energy: -40.266 bonds (distance) P-C4' energy: -46.420 flat angles C4'-P-C4' energy: -51.510 flat angles P-C4'-P energy: -33.977 tors. eta vs tors. theta energy: -59.536 Dist. restrs. and SS energy: -127.800 (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: 385 Temperature: 1.150000 Total energy: -932.847629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.847629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.047629 (E_RNA) where: Base-Base interactions energy: -556.124 where: short stacking energy: -226.107 Base-Backbone interact. energy: -0.955 local terms energy: -238.968080 where: bonds (distance) C4'-P energy: -46.359 bonds (distance) P-C4' energy: -47.070 flat angles C4'-P-C4' energy: -46.331 flat angles P-C4'-P energy: -36.222 tors. eta vs tors. theta energy: -62.985 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -821.635534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.635534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.635534 (E_RNA) where: Base-Base interactions energy: -457.353 where: short stacking energy: -198.304 Base-Backbone interact. energy: -1.366 local terms energy: -227.916957 where: bonds (distance) C4'-P energy: -40.708 bonds (distance) P-C4' energy: -49.257 flat angles C4'-P-C4' energy: -51.888 flat angles P-C4'-P energy: -38.770 tors. eta vs tors. theta energy: -47.295 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -791.123734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.123734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.123734 (E_RNA) where: Base-Base interactions energy: -451.506 where: short stacking energy: -192.623 Base-Backbone interact. energy: 0.532 local terms energy: -205.149338 where: bonds (distance) C4'-P energy: -41.952 bonds (distance) P-C4' energy: -50.807 flat angles C4'-P-C4' energy: -50.026 flat angles P-C4'-P energy: -26.861 tors. eta vs tors. theta energy: -35.503 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -770.681351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.681351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.881351 (E_RNA) where: Base-Base interactions energy: -449.797 where: short stacking energy: -188.633 Base-Backbone interact. energy: -0.306 local terms energy: -192.778954 where: bonds (distance) C4'-P energy: -50.073 bonds (distance) P-C4' energy: -50.903 flat angles C4'-P-C4' energy: -30.741 flat angles P-C4'-P energy: -22.713 tors. eta vs tors. theta energy: -38.349 Dist. restrs. and SS energy: -127.800 (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: 385 Temperature: 1.350000 Total energy: -790.453953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.453953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.253953 (E_RNA) where: Base-Base interactions energy: -440.466 where: short stacking energy: -176.157 Base-Backbone interact. energy: 2.171 local terms energy: -218.959498 where: bonds (distance) C4'-P energy: -46.929 bonds (distance) P-C4' energy: -43.591 flat angles C4'-P-C4' energy: -48.584 flat angles P-C4'-P energy: -31.884 tors. eta vs tors. theta energy: -47.972 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -1068.351848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.351848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.551848 (E_RNA) where: Base-Base interactions energy: -639.893 where: short stacking energy: -284.314 Base-Backbone interact. energy: -0.053 local terms energy: -291.606618 where: bonds (distance) C4'-P energy: -49.946 bonds (distance) P-C4' energy: -57.622 flat angles C4'-P-C4' energy: -57.835 flat angles P-C4'-P energy: -44.207 tors. eta vs tors. theta energy: -81.997 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -1080.985266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.985266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.185266 (E_RNA) where: Base-Base interactions energy: -673.715 where: short stacking energy: -294.950 Base-Backbone interact. energy: -0.625 local terms energy: -269.845302 where: bonds (distance) C4'-P energy: -48.141 bonds (distance) P-C4' energy: -43.655 flat angles C4'-P-C4' energy: -57.678 flat angles P-C4'-P energy: -34.860 tors. eta vs tors. theta energy: -85.512 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -1050.535052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.535052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.735052 (E_RNA) where: Base-Base interactions energy: -646.425 where: short stacking energy: -265.818 Base-Backbone interact. energy: -0.313 local terms energy: -266.996856 where: bonds (distance) C4'-P energy: -39.992 bonds (distance) P-C4' energy: -54.540 flat angles C4'-P-C4' energy: -53.842 flat angles P-C4'-P energy: -38.783 tors. eta vs tors. theta energy: -79.840 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -1028.224252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.224252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.224252 (E_RNA) where: Base-Base interactions energy: -626.721 where: short stacking energy: -270.583 Base-Backbone interact. energy: 0.940 local terms energy: -267.443362 where: bonds (distance) C4'-P energy: -37.989 bonds (distance) P-C4' energy: -57.199 flat angles C4'-P-C4' energy: -58.399 flat angles P-C4'-P energy: -30.007 tors. eta vs tors. theta energy: -83.848 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -900.259483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.259483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.459483 (E_RNA) where: Base-Base interactions energy: -510.088 where: short stacking energy: -223.590 Base-Backbone interact. energy: 2.110 local terms energy: -255.481577 where: bonds (distance) C4'-P energy: -43.264 bonds (distance) P-C4' energy: -61.531 flat angles C4'-P-C4' energy: -52.880 flat angles P-C4'-P energy: -37.034 tors. eta vs tors. theta energy: -60.772 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -930.344996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.344996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.344996 (E_RNA) where: Base-Base interactions energy: -549.837 where: short stacking energy: -235.378 Base-Backbone interact. energy: 0.174 local terms energy: -245.682272 where: bonds (distance) C4'-P energy: -50.740 bonds (distance) P-C4' energy: -51.297 flat angles C4'-P-C4' energy: -50.165 flat angles P-C4'-P energy: -32.967 tors. eta vs tors. theta energy: -60.513 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -827.183953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.183953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.783953 (E_RNA) where: Base-Base interactions energy: -467.695 where: short stacking energy: -211.148 Base-Backbone interact. energy: -0.419 local terms energy: -227.670710 where: bonds (distance) C4'-P energy: -44.392 bonds (distance) P-C4' energy: -46.033 flat angles C4'-P-C4' energy: -44.783 flat angles P-C4'-P energy: -38.371 tors. eta vs tors. theta energy: -54.091 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -800.931119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.931119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.131119 (E_RNA) where: Base-Base interactions energy: -450.930 where: short stacking energy: -194.466 Base-Backbone interact. energy: -1.952 local terms energy: -211.249364 where: bonds (distance) C4'-P energy: -34.624 bonds (distance) P-C4' energy: -38.946 flat angles C4'-P-C4' energy: -48.206 flat angles P-C4'-P energy: -42.273 tors. eta vs tors. theta energy: -47.200 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -792.179276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.179276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.179276 (E_RNA) where: Base-Base interactions energy: -451.211 where: short stacking energy: -187.479 Base-Backbone interact. energy: -0.416 local terms energy: -205.551876 where: bonds (distance) C4'-P energy: -41.140 bonds (distance) P-C4' energy: -41.163 flat angles C4'-P-C4' energy: -44.331 flat angles P-C4'-P energy: -31.779 tors. eta vs tors. theta energy: -47.140 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -769.163236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.163236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.963236 (E_RNA) where: Base-Base interactions energy: -445.309 where: short stacking energy: -181.200 Base-Backbone interact. energy: 1.011 local terms energy: -191.665729 where: bonds (distance) C4'-P energy: -36.232 bonds (distance) P-C4' energy: -41.014 flat angles C4'-P-C4' energy: -42.948 flat angles P-C4'-P energy: -26.224 tors. eta vs tors. theta energy: -45.249 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -1084.461750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.461750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.461750 (E_RNA) where: Base-Base interactions energy: -641.838 where: short stacking energy: -277.712 Base-Backbone interact. energy: -0.416 local terms energy: -307.207475 where: bonds (distance) C4'-P energy: -55.377 bonds (distance) P-C4' energy: -53.580 flat angles C4'-P-C4' energy: -63.274 flat angles P-C4'-P energy: -48.767 tors. eta vs tors. theta energy: -86.209 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -1099.617365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.617365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.417365 (E_RNA) where: Base-Base interactions energy: -684.623 where: short stacking energy: -280.633 Base-Backbone interact. energy: -0.461 local terms energy: -281.333958 where: bonds (distance) C4'-P energy: -53.124 bonds (distance) P-C4' energy: -57.257 flat angles C4'-P-C4' energy: -54.955 flat angles P-C4'-P energy: -35.128 tors. eta vs tors. theta energy: -80.870 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -1049.562625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.562625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.362625 (E_RNA) where: Base-Base interactions energy: -630.090 where: short stacking energy: -270.672 Base-Backbone interact. energy: -0.051 local terms energy: -286.221334 where: bonds (distance) C4'-P energy: -53.018 bonds (distance) P-C4' energy: -60.260 flat angles C4'-P-C4' energy: -57.222 flat angles P-C4'-P energy: -37.419 tors. eta vs tors. theta energy: -78.303 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -1027.638790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.638790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.838790 (E_RNA) where: Base-Base interactions energy: -632.240 where: short stacking energy: -286.641 Base-Backbone interact. energy: -0.375 local terms energy: -258.224489 where: bonds (distance) C4'-P energy: -39.847 bonds (distance) P-C4' energy: -43.588 flat angles C4'-P-C4' energy: -57.296 flat angles P-C4'-P energy: -39.267 tors. eta vs tors. theta energy: -78.226 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -910.681785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.681785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.481785 (E_RNA) where: Base-Base interactions energy: -524.333 where: short stacking energy: -228.323 Base-Backbone interact. energy: 0.062 local terms energy: -253.210347 where: bonds (distance) C4'-P energy: -42.699 bonds (distance) P-C4' energy: -42.214 flat angles C4'-P-C4' energy: -59.521 flat angles P-C4'-P energy: -37.759 tors. eta vs tors. theta energy: -71.017 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -956.452512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.452512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.252512 (E_RNA) where: Base-Base interactions energy: -585.961 where: short stacking energy: -249.312 Base-Backbone interact. energy: 0.057 local terms energy: -237.349276 where: bonds (distance) C4'-P energy: -40.041 bonds (distance) P-C4' energy: -51.942 flat angles C4'-P-C4' energy: -48.587 flat angles P-C4'-P energy: -28.877 tors. eta vs tors. theta energy: -67.903 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -837.815849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.815849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.415849 (E_RNA) where: Base-Base interactions energy: -501.520 where: short stacking energy: -224.700 Base-Backbone interact. energy: -1.538 local terms energy: -203.357774 where: bonds (distance) C4'-P energy: -41.859 bonds (distance) P-C4' energy: -34.184 flat angles C4'-P-C4' energy: -49.668 flat angles P-C4'-P energy: -31.693 tors. eta vs tors. theta energy: -45.954 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -794.704293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.704293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.704293 (E_RNA) where: Base-Base interactions energy: -453.058 where: short stacking energy: -192.690 Base-Backbone interact. energy: 1.092 local terms energy: -207.738614 where: bonds (distance) C4'-P energy: -34.017 bonds (distance) P-C4' energy: -46.690 flat angles C4'-P-C4' energy: -51.813 flat angles P-C4'-P energy: -35.167 tors. eta vs tors. theta energy: -40.051 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -798.497688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.497688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.497688 (E_RNA) where: Base-Base interactions energy: -451.891 where: short stacking energy: -179.134 Base-Backbone interact. energy: -0.462 local terms energy: -211.144969 where: bonds (distance) C4'-P energy: -38.971 bonds (distance) P-C4' energy: -45.111 flat angles C4'-P-C4' energy: -44.601 flat angles P-C4'-P energy: -31.308 tors. eta vs tors. theta energy: -51.155 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -779.296351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.296351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.496351 (E_RNA) where: Base-Base interactions energy: -418.258 where: short stacking energy: -165.080 Base-Backbone interact. energy: -0.813 local terms energy: -223.425786 where: bonds (distance) C4'-P energy: -50.579 bonds (distance) P-C4' energy: -44.041 flat angles C4'-P-C4' energy: -54.940 flat angles P-C4'-P energy: -30.658 tors. eta vs tors. theta energy: -43.208 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -1091.564464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.564464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.764464 (E_RNA) where: Base-Base interactions energy: -666.562 where: short stacking energy: -297.386 Base-Backbone interact. energy: -0.759 local terms energy: -287.443275 where: bonds (distance) C4'-P energy: -57.627 bonds (distance) P-C4' energy: -56.324 flat angles C4'-P-C4' energy: -57.474 flat angles P-C4'-P energy: -36.928 tors. eta vs tors. theta energy: -79.090 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -1089.419308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.419308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.619308 (E_RNA) where: Base-Base interactions energy: -667.918 where: short stacking energy: -277.137 Base-Backbone interact. energy: -1.411 local terms energy: -283.290423 where: bonds (distance) C4'-P energy: -51.489 bonds (distance) P-C4' energy: -48.535 flat angles C4'-P-C4' energy: -60.634 flat angles P-C4'-P energy: -40.284 tors. eta vs tors. theta energy: -82.348 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -1063.571767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.571767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.771767 (E_RNA) where: Base-Base interactions energy: -629.350 where: short stacking energy: -273.339 Base-Backbone interact. energy: -0.354 local terms energy: -297.067174 where: bonds (distance) C4'-P energy: -53.459 bonds (distance) P-C4' energy: -50.564 flat angles C4'-P-C4' energy: -61.743 flat angles P-C4'-P energy: -46.886 tors. eta vs tors. theta energy: -84.415 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -1023.140324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.140324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.140324 (E_RNA) where: Base-Base interactions energy: -636.350 where: short stacking energy: -259.186 Base-Backbone interact. energy: -0.316 local terms energy: -251.474518 where: bonds (distance) C4'-P energy: -50.794 bonds (distance) P-C4' energy: -39.810 flat angles C4'-P-C4' energy: -43.913 flat angles P-C4'-P energy: -44.535 tors. eta vs tors. theta energy: -72.423 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -969.577400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.577400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.577400 (E_RNA) where: Base-Base interactions energy: -570.787 where: short stacking energy: -229.414 Base-Backbone interact. energy: -0.489 local terms energy: -263.300977 where: bonds (distance) C4'-P energy: -46.532 bonds (distance) P-C4' energy: -48.509 flat angles C4'-P-C4' energy: -57.859 flat angles P-C4'-P energy: -35.109 tors. eta vs tors. theta energy: -75.292 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -902.054575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.054575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.054575 (E_RNA) where: Base-Base interactions energy: -514.167 where: short stacking energy: -225.716 Base-Backbone interact. energy: -0.262 local terms energy: -252.625160 where: bonds (distance) C4'-P energy: -55.182 bonds (distance) P-C4' energy: -44.427 flat angles C4'-P-C4' energy: -49.892 flat angles P-C4'-P energy: -38.578 tors. eta vs tors. theta energy: -64.546 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -845.535814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.535814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.735814 (E_RNA) where: Base-Base interactions energy: -487.703 where: short stacking energy: -201.669 Base-Backbone interact. energy: -1.118 local terms energy: -219.914984 where: bonds (distance) C4'-P energy: -41.930 bonds (distance) P-C4' energy: -44.563 flat angles C4'-P-C4' energy: -51.932 flat angles P-C4'-P energy: -33.685 tors. eta vs tors. theta energy: -47.805 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -784.512228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.512228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.512228 (E_RNA) where: Base-Base interactions energy: -442.436 where: short stacking energy: -174.783 Base-Backbone interact. energy: -0.818 local terms energy: -206.258094 where: bonds (distance) C4'-P energy: -49.075 bonds (distance) P-C4' energy: -48.503 flat angles C4'-P-C4' energy: -41.208 flat angles P-C4'-P energy: -24.072 tors. eta vs tors. theta energy: -43.400 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -786.988930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.988930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.988930 (E_RNA) where: Base-Base interactions energy: -429.441 where: short stacking energy: -175.535 Base-Backbone interact. energy: -1.217 local terms energy: -221.330959 where: bonds (distance) C4'-P energy: -49.026 bonds (distance) P-C4' energy: -51.007 flat angles C4'-P-C4' energy: -52.624 flat angles P-C4'-P energy: -24.075 tors. eta vs tors. theta energy: -44.600 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -791.784449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.784449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.984449 (E_RNA) where: Base-Base interactions energy: -448.003 where: short stacking energy: -190.996 Base-Backbone interact. energy: -0.330 local terms energy: -206.651488 where: bonds (distance) C4'-P energy: -32.639 bonds (distance) P-C4' energy: -49.458 flat angles C4'-P-C4' energy: -47.009 flat angles P-C4'-P energy: -30.786 tors. eta vs tors. theta energy: -46.759 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -1088.993089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.993089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.193089 (E_RNA) where: Base-Base interactions energy: -665.023 where: short stacking energy: -279.683 Base-Backbone interact. energy: -0.203 local terms energy: -286.967227 where: bonds (distance) C4'-P energy: -44.237 bonds (distance) P-C4' energy: -60.690 flat angles C4'-P-C4' energy: -54.364 flat angles P-C4'-P energy: -45.545 tors. eta vs tors. theta energy: -82.131 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -1086.045737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.045737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.045737 (E_RNA) where: Base-Base interactions energy: -665.522 where: short stacking energy: -291.209 Base-Backbone interact. energy: -0.349 local terms energy: -285.175150 where: bonds (distance) C4'-P energy: -50.713 bonds (distance) P-C4' energy: -48.778 flat angles C4'-P-C4' energy: -61.467 flat angles P-C4'-P energy: -42.441 tors. eta vs tors. theta energy: -81.777 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -1045.755365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.755365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.355365 (E_RNA) where: Base-Base interactions energy: -632.563 where: short stacking energy: -282.093 Base-Backbone interact. energy: -0.225 local terms energy: -281.567371 where: bonds (distance) C4'-P energy: -45.515 bonds (distance) P-C4' energy: -56.379 flat angles C4'-P-C4' energy: -53.105 flat angles P-C4'-P energy: -42.126 tors. eta vs tors. theta energy: -84.442 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -1004.966983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.966983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.166983 (E_RNA) where: Base-Base interactions energy: -610.450 where: short stacking energy: -272.277 Base-Backbone interact. energy: -0.157 local terms energy: -266.559340 where: bonds (distance) C4'-P energy: -50.363 bonds (distance) P-C4' energy: -53.043 flat angles C4'-P-C4' energy: -57.383 flat angles P-C4'-P energy: -34.000 tors. eta vs tors. theta energy: -71.771 Dist. restrs. and SS energy: -127.800 (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: -969.351453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.351453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.151453 (E_RNA) where: Base-Base interactions energy: -581.762 where: short stacking energy: -248.274 Base-Backbone interact. energy: 1.040 local terms energy: -255.429424 where: bonds (distance) C4'-P energy: -52.681 bonds (distance) P-C4' energy: -53.941 flat angles C4'-P-C4' energy: -49.700 flat angles P-C4'-P energy: -36.662 tors. eta vs tors. theta energy: -62.444 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -858.077746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.077746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.277746 (E_RNA) where: Base-Base interactions energy: -493.586 where: short stacking energy: -225.868 Base-Backbone interact. energy: -0.170 local terms energy: -236.521604 where: bonds (distance) C4'-P energy: -43.780 bonds (distance) P-C4' energy: -44.536 flat angles C4'-P-C4' energy: -56.137 flat angles P-C4'-P energy: -27.753 tors. eta vs tors. theta energy: -64.316 Dist. restrs. and SS energy: -127.800 (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: 389 Temperature: 1.200000 Total energy: -857.393608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.393608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.993608 (E_RNA) where: Base-Base interactions energy: -496.211 where: short stacking energy: -220.808 Base-Backbone interact. energy: -0.358 local terms energy: -229.424589 where: bonds (distance) C4'-P energy: -39.641 bonds (distance) P-C4' energy: -47.215 flat angles C4'-P-C4' energy: -51.971 flat angles P-C4'-P energy: -29.943 tors. eta vs tors. theta energy: -60.654 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -797.204506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.204506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.604506 (E_RNA) where: Base-Base interactions energy: -455.359 where: short stacking energy: -188.886 Base-Backbone interact. energy: -1.181 local terms energy: -211.064120 where: bonds (distance) C4'-P energy: -42.489 bonds (distance) P-C4' energy: -44.244 flat angles C4'-P-C4' energy: -45.699 flat angles P-C4'-P energy: -29.378 tors. eta vs tors. theta energy: -49.255 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -753.029642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.029642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.229642 (E_RNA) where: Base-Base interactions energy: -426.463 where: short stacking energy: -174.302 Base-Backbone interact. energy: 0.340 local terms energy: -190.107102 where: bonds (distance) C4'-P energy: -30.077 bonds (distance) P-C4' energy: -46.825 flat angles C4'-P-C4' energy: -35.760 flat angles P-C4'-P energy: -33.285 tors. eta vs tors. theta energy: -44.160 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -801.252389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.252389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.852389 (E_RNA) where: Base-Base interactions energy: -447.575 where: short stacking energy: -183.180 Base-Backbone interact. energy: 0.202 local terms energy: -222.479477 where: bonds (distance) C4'-P energy: -43.074 bonds (distance) P-C4' energy: -42.095 flat angles C4'-P-C4' energy: -52.604 flat angles P-C4'-P energy: -33.105 tors. eta vs tors. theta energy: -51.602 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -1085.471997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.471997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.471997 (E_RNA) where: Base-Base interactions energy: -664.221 where: short stacking energy: -282.757 Base-Backbone interact. energy: -0.497 local terms energy: -285.753601 where: bonds (distance) C4'-P energy: -58.436 bonds (distance) P-C4' energy: -46.464 flat angles C4'-P-C4' energy: -59.475 flat angles P-C4'-P energy: -45.354 tors. eta vs tors. theta energy: -76.025 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -1090.826372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.826372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.026372 (E_RNA) where: Base-Base interactions energy: -672.940 where: short stacking energy: -293.602 Base-Backbone interact. energy: 2.870 local terms energy: -283.956349 where: bonds (distance) C4'-P energy: -50.918 bonds (distance) P-C4' energy: -50.518 flat angles C4'-P-C4' energy: -56.165 flat angles P-C4'-P energy: -42.672 tors. eta vs tors. theta energy: -83.684 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -1049.689276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.689276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.689276 (E_RNA) where: Base-Base interactions energy: -638.907 where: short stacking energy: -266.596 Base-Backbone interact. energy: -0.988 local terms energy: -274.794459 where: bonds (distance) C4'-P energy: -44.260 bonds (distance) P-C4' energy: -50.487 flat angles C4'-P-C4' energy: -63.731 flat angles P-C4'-P energy: -43.974 tors. eta vs tors. theta energy: -72.342 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -1008.461399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.461399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.061399 (E_RNA) where: Base-Base interactions energy: -626.359 where: short stacking energy: -267.678 Base-Backbone interact. energy: -0.316 local terms energy: -250.386814 where: bonds (distance) C4'-P energy: -40.770 bonds (distance) P-C4' energy: -46.145 flat angles C4'-P-C4' energy: -49.871 flat angles P-C4'-P energy: -34.461 tors. eta vs tors. theta energy: -79.139 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -976.821156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.821156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.021156 (E_RNA) where: Base-Base interactions energy: -597.425 where: short stacking energy: -245.436 Base-Backbone interact. energy: -0.449 local terms energy: -242.147231 where: bonds (distance) C4'-P energy: -41.934 bonds (distance) P-C4' energy: -38.566 flat angles C4'-P-C4' energy: -59.952 flat angles P-C4'-P energy: -35.603 tors. eta vs tors. theta energy: -66.093 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -864.423543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.423543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.623543 (E_RNA) where: Base-Base interactions energy: -501.900 where: short stacking energy: -229.586 Base-Backbone interact. energy: 4.721 local terms energy: -230.444856 where: bonds (distance) C4'-P energy: -33.068 bonds (distance) P-C4' energy: -42.622 flat angles C4'-P-C4' energy: -49.700 flat angles P-C4'-P energy: -43.870 tors. eta vs tors. theta energy: -61.185 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -849.032459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.032459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.832459 (E_RNA) where: Base-Base interactions energy: -493.495 where: short stacking energy: -198.665 Base-Backbone interact. energy: 0.359 local terms energy: -222.695750 where: bonds (distance) C4'-P energy: -51.645 bonds (distance) P-C4' energy: -38.997 flat angles C4'-P-C4' energy: -52.969 flat angles P-C4'-P energy: -27.198 tors. eta vs tors. theta energy: -51.887 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -798.539644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.539644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.339644 (E_RNA) where: Base-Base interactions energy: -468.952 where: short stacking energy: -220.361 Base-Backbone interact. energy: 2.729 local terms energy: -199.117080 where: bonds (distance) C4'-P energy: -28.603 bonds (distance) P-C4' energy: -42.113 flat angles C4'-P-C4' energy: -49.361 flat angles P-C4'-P energy: -31.917 tors. eta vs tors. theta energy: -47.124 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -819.426565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.426565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.226565 (E_RNA) where: Base-Base interactions energy: -469.816 where: short stacking energy: -199.396 Base-Backbone interact. energy: 0.409 local terms energy: -216.819098 where: bonds (distance) C4'-P energy: -38.233 bonds (distance) P-C4' energy: -43.996 flat angles C4'-P-C4' energy: -54.036 flat angles P-C4'-P energy: -30.936 tors. eta vs tors. theta energy: -49.619 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -767.770041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.770041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.770041 (E_RNA) where: Base-Base interactions energy: -425.832 where: short stacking energy: -175.444 Base-Backbone interact. energy: -0.890 local terms energy: -206.048122 where: bonds (distance) C4'-P energy: -29.598 bonds (distance) P-C4' energy: -46.535 flat angles C4'-P-C4' energy: -45.669 flat angles P-C4'-P energy: -41.990 tors. eta vs tors. theta energy: -42.256 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -1082.542348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.542348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.342348 (E_RNA) where: Base-Base interactions energy: -655.240 where: short stacking energy: -285.874 Base-Backbone interact. energy: -0.121 local terms energy: -293.980966 where: bonds (distance) C4'-P energy: -60.928 bonds (distance) P-C4' energy: -48.924 flat angles C4'-P-C4' energy: -56.666 flat angles P-C4'-P energy: -43.593 tors. eta vs tors. theta energy: -83.871 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -1066.111414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.111414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.111414 (E_RNA) where: Base-Base interactions energy: -653.184 where: short stacking energy: -286.387 Base-Backbone interact. energy: -0.475 local terms energy: -277.452905 where: bonds (distance) C4'-P energy: -48.855 bonds (distance) P-C4' energy: -56.862 flat angles C4'-P-C4' energy: -58.878 flat angles P-C4'-P energy: -35.070 tors. eta vs tors. theta energy: -77.788 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -1031.036823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.036823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.036823 (E_RNA) where: Base-Base interactions energy: -637.282 where: short stacking energy: -259.644 Base-Backbone interact. energy: -0.600 local terms energy: -258.155118 where: bonds (distance) C4'-P energy: -42.362 bonds (distance) P-C4' energy: -45.097 flat angles C4'-P-C4' energy: -62.293 flat angles P-C4'-P energy: -38.195 tors. eta vs tors. theta energy: -70.207 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -1012.038965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.038965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.238965 (E_RNA) where: Base-Base interactions energy: -632.001 where: short stacking energy: -264.064 Base-Backbone interact. energy: 0.035 local terms energy: -243.273033 where: bonds (distance) C4'-P energy: -42.361 bonds (distance) P-C4' energy: -51.324 flat angles C4'-P-C4' energy: -42.553 flat angles P-C4'-P energy: -30.937 tors. eta vs tors. theta energy: -76.098 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -986.679192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.679192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.279192 (E_RNA) where: Base-Base interactions energy: -609.588 where: short stacking energy: -245.262 Base-Backbone interact. energy: -0.255 local terms energy: -245.435728 where: bonds (distance) C4'-P energy: -49.421 bonds (distance) P-C4' energy: -40.749 flat angles C4'-P-C4' energy: -57.764 flat angles P-C4'-P energy: -30.294 tors. eta vs tors. theta energy: -67.207 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -870.147603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.147603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.347603 (E_RNA) where: Base-Base interactions energy: -490.661 where: short stacking energy: -220.849 Base-Backbone interact. energy: 0.874 local terms energy: -243.561312 where: bonds (distance) C4'-P energy: -45.889 bonds (distance) P-C4' energy: -55.752 flat angles C4'-P-C4' energy: -46.476 flat angles P-C4'-P energy: -32.120 tors. eta vs tors. theta energy: -63.324 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -855.291228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.291228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.291228 (E_RNA) where: Base-Base interactions energy: -495.873 where: short stacking energy: -205.208 Base-Backbone interact. energy: 0.552 local terms energy: -224.970093 where: bonds (distance) C4'-P energy: -37.181 bonds (distance) P-C4' energy: -42.628 flat angles C4'-P-C4' energy: -52.748 flat angles P-C4'-P energy: -31.585 tors. eta vs tors. theta energy: -60.828 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -821.840493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.840493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.440493 (E_RNA) where: Base-Base interactions energy: -459.899 where: short stacking energy: -200.166 Base-Backbone interact. energy: -1.397 local terms energy: -229.145023 where: bonds (distance) C4'-P energy: -44.010 bonds (distance) P-C4' energy: -54.811 flat angles C4'-P-C4' energy: -54.265 flat angles P-C4'-P energy: -28.233 tors. eta vs tors. theta energy: -47.826 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -789.478726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.478726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.478726 (E_RNA) where: Base-Base interactions energy: -447.427 where: short stacking energy: -179.250 Base-Backbone interact. energy: 0.678 local terms energy: -207.729187 where: bonds (distance) C4'-P energy: -48.100 bonds (distance) P-C4' energy: -39.765 flat angles C4'-P-C4' energy: -46.547 flat angles P-C4'-P energy: -24.323 tors. eta vs tors. theta energy: -48.994 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -772.475535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.475535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.275535 (E_RNA) where: Base-Base interactions energy: -438.774 where: short stacking energy: -191.903 Base-Backbone interact. energy: -0.675 local terms energy: -199.826577 where: bonds (distance) C4'-P energy: -34.754 bonds (distance) P-C4' energy: -53.443 flat angles C4'-P-C4' energy: -40.347 flat angles P-C4'-P energy: -27.758 tors. eta vs tors. theta energy: -43.523 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -1090.068687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.068687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.068687 (E_RNA) where: Base-Base interactions energy: -656.906 where: short stacking energy: -286.462 Base-Backbone interact. energy: -0.091 local terms energy: -298.071483 where: bonds (distance) C4'-P energy: -51.161 bonds (distance) P-C4' energy: -54.798 flat angles C4'-P-C4' energy: -63.471 flat angles P-C4'-P energy: -41.326 tors. eta vs tors. theta energy: -87.315 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -1074.553523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.553523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.753523 (E_RNA) where: Base-Base interactions energy: -655.848 where: short stacking energy: -271.934 Base-Backbone interact. energy: -0.029 local terms energy: -281.875753 where: bonds (distance) C4'-P energy: -50.441 bonds (distance) P-C4' energy: -46.340 flat angles C4'-P-C4' energy: -60.718 flat angles P-C4'-P energy: -41.106 tors. eta vs tors. theta energy: -83.271 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -1046.326792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.326792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.526792 (E_RNA) where: Base-Base interactions energy: -618.816 where: short stacking energy: -262.289 Base-Backbone interact. energy: -0.012 local terms energy: -290.699306 where: bonds (distance) C4'-P energy: -48.015 bonds (distance) P-C4' energy: -55.754 flat angles C4'-P-C4' energy: -60.802 flat angles P-C4'-P energy: -39.653 tors. eta vs tors. theta energy: -86.475 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -999.146326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.146326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.146326 (E_RNA) where: Base-Base interactions energy: -605.316 where: short stacking energy: -247.931 Base-Backbone interact. energy: -0.286 local terms energy: -258.544258 where: bonds (distance) C4'-P energy: -50.021 bonds (distance) P-C4' energy: -54.895 flat angles C4'-P-C4' energy: -51.393 flat angles P-C4'-P energy: -42.577 tors. eta vs tors. theta energy: -59.659 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -960.518365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.518365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.718365 (E_RNA) where: Base-Base interactions energy: -583.118 where: short stacking energy: -245.847 Base-Backbone interact. energy: -0.426 local terms energy: -249.174728 where: bonds (distance) C4'-P energy: -44.855 bonds (distance) P-C4' energy: -51.336 flat angles C4'-P-C4' energy: -54.180 flat angles P-C4'-P energy: -31.268 tors. eta vs tors. theta energy: -67.536 Dist. restrs. and SS energy: -127.800 (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: 392 Temperature: 1.150000 Total energy: -865.170478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.170478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.370478 (E_RNA) where: Base-Base interactions energy: -493.900 where: short stacking energy: -213.966 Base-Backbone interact. energy: 1.729 local terms energy: -236.199952 where: bonds (distance) C4'-P energy: -40.279 bonds (distance) P-C4' energy: -42.427 flat angles C4'-P-C4' energy: -50.579 flat angles P-C4'-P energy: -42.895 tors. eta vs tors. theta energy: -60.020 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -839.768327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.768327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.768327 (E_RNA) where: Base-Base interactions energy: -474.523 where: short stacking energy: -186.090 Base-Backbone interact. energy: -1.146 local terms energy: -229.099004 where: bonds (distance) C4'-P energy: -46.372 bonds (distance) P-C4' energy: -48.857 flat angles C4'-P-C4' energy: -45.546 flat angles P-C4'-P energy: -33.780 tors. eta vs tors. theta energy: -54.544 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -828.479227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.479227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.279227 (E_RNA) where: Base-Base interactions energy: -475.610 where: short stacking energy: -209.293 Base-Backbone interact. energy: 1.329 local terms energy: -220.997966 where: bonds (distance) C4'-P energy: -47.268 bonds (distance) P-C4' energy: -48.534 flat angles C4'-P-C4' energy: -40.463 flat angles P-C4'-P energy: -34.949 tors. eta vs tors. theta energy: -49.783 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -779.448944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.448944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.248944 (E_RNA) where: Base-Base interactions energy: -449.882 where: short stacking energy: -193.644 Base-Backbone interact. energy: 1.929 local terms energy: -198.296405 where: bonds (distance) C4'-P energy: -43.222 bonds (distance) P-C4' energy: -33.979 flat angles C4'-P-C4' energy: -45.031 flat angles P-C4'-P energy: -27.736 tors. eta vs tors. theta energy: -48.328 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -777.663570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.663570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.463570 (E_RNA) where: Base-Base interactions energy: -442.664 where: short stacking energy: -188.725 Base-Backbone interact. energy: -1.212 local terms energy: -200.588065 where: bonds (distance) C4'-P energy: -40.352 bonds (distance) P-C4' energy: -45.747 flat angles C4'-P-C4' energy: -43.713 flat angles P-C4'-P energy: -26.039 tors. eta vs tors. theta energy: -44.737 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -1085.821780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.821780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.021780 (E_RNA) where: Base-Base interactions energy: -654.060 where: short stacking energy: -295.316 Base-Backbone interact. energy: -0.041 local terms energy: -294.920958 where: bonds (distance) C4'-P energy: -57.706 bonds (distance) P-C4' energy: -58.388 flat angles C4'-P-C4' energy: -56.731 flat angles P-C4'-P energy: -38.237 tors. eta vs tors. theta energy: -83.859 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -1075.494136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.494136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.494136 (E_RNA) where: Base-Base interactions energy: -660.375 where: short stacking energy: -288.277 Base-Backbone interact. energy: -0.331 local terms energy: -279.788656 where: bonds (distance) C4'-P energy: -46.008 bonds (distance) P-C4' energy: -53.739 flat angles C4'-P-C4' energy: -59.146 flat angles P-C4'-P energy: -41.167 tors. eta vs tors. theta energy: -79.728 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -1032.809094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.809094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.609094 (E_RNA) where: Base-Base interactions energy: -622.093 where: short stacking energy: -256.331 Base-Backbone interact. energy: 0.152 local terms energy: -277.667865 where: bonds (distance) C4'-P energy: -56.552 bonds (distance) P-C4' energy: -44.015 flat angles C4'-P-C4' energy: -58.631 flat angles P-C4'-P energy: -43.738 tors. eta vs tors. theta energy: -74.732 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -988.861269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.861269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.061269 (E_RNA) where: Base-Base interactions energy: -594.497 where: short stacking energy: -244.579 Base-Backbone interact. energy: -1.162 local terms energy: -256.401962 where: bonds (distance) C4'-P energy: -54.385 bonds (distance) P-C4' energy: -52.291 flat angles C4'-P-C4' energy: -55.829 flat angles P-C4'-P energy: -29.924 tors. eta vs tors. theta energy: -63.973 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -959.922890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.922890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.522890 (E_RNA) where: Base-Base interactions energy: -588.683 where: short stacking energy: -225.598 Base-Backbone interact. energy: -1.205 local terms energy: -238.634506 where: bonds (distance) C4'-P energy: -43.206 bonds (distance) P-C4' energy: -42.733 flat angles C4'-P-C4' energy: -55.066 flat angles P-C4'-P energy: -39.950 tors. eta vs tors. theta energy: -57.678 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -861.648952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.648952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.648952 (E_RNA) where: Base-Base interactions energy: -496.740 where: short stacking energy: -225.801 Base-Backbone interact. energy: 1.542 local terms energy: -231.451444 where: bonds (distance) C4'-P energy: -52.411 bonds (distance) P-C4' energy: -48.788 flat angles C4'-P-C4' energy: -45.602 flat angles P-C4'-P energy: -25.879 tors. eta vs tors. theta energy: -58.771 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -857.053068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.053068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.053068 (E_RNA) where: Base-Base interactions energy: -492.238 where: short stacking energy: -198.133 Base-Backbone interact. energy: 0.074 local terms energy: -229.888618 where: bonds (distance) C4'-P energy: -48.682 bonds (distance) P-C4' energy: -48.062 flat angles C4'-P-C4' energy: -48.919 flat angles P-C4'-P energy: -30.114 tors. eta vs tors. theta energy: -54.112 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -825.243344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.243344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.243344 (E_RNA) where: Base-Base interactions energy: -459.934 where: short stacking energy: -175.238 Base-Backbone interact. energy: -1.144 local terms energy: -229.164674 where: bonds (distance) C4'-P energy: -41.052 bonds (distance) P-C4' energy: -49.320 flat angles C4'-P-C4' energy: -52.878 flat angles P-C4'-P energy: -33.892 tors. eta vs tors. theta energy: -52.023 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -767.261071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.261071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.061071 (E_RNA) where: Base-Base interactions energy: -450.282 where: short stacking energy: -191.931 Base-Backbone interact. energy: 0.841 local terms energy: -184.620006 where: bonds (distance) C4'-P energy: -37.321 bonds (distance) P-C4' energy: -30.143 flat angles C4'-P-C4' energy: -47.929 flat angles P-C4'-P energy: -23.865 tors. eta vs tors. theta energy: -45.362 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -755.232001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.232001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.032001 (E_RNA) where: Base-Base interactions energy: -439.344 where: short stacking energy: -187.324 Base-Backbone interact. energy: -0.356 local terms energy: -182.332807 where: bonds (distance) C4'-P energy: -33.881 bonds (distance) P-C4' energy: -29.779 flat angles C4'-P-C4' energy: -38.318 flat angles P-C4'-P energy: -35.105 tors. eta vs tors. theta energy: -45.250 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -1101.309190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.309190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.509190 (E_RNA) where: Base-Base interactions energy: -667.323 where: short stacking energy: -272.601 Base-Backbone interact. energy: -0.523 local terms energy: -296.663872 where: bonds (distance) C4'-P energy: -54.140 bonds (distance) P-C4' energy: -53.989 flat angles C4'-P-C4' energy: -61.699 flat angles P-C4'-P energy: -47.664 tors. eta vs tors. theta energy: -79.172 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -1083.911024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.911024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.111024 (E_RNA) where: Base-Base interactions energy: -650.124 where: short stacking energy: -285.737 Base-Backbone interact. energy: -0.083 local terms energy: -296.904045 where: bonds (distance) C4'-P energy: -55.346 bonds (distance) P-C4' energy: -53.169 flat angles C4'-P-C4' energy: -66.050 flat angles P-C4'-P energy: -39.212 tors. eta vs tors. theta energy: -83.127 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -1033.878414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.878414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.878414 (E_RNA) where: Base-Base interactions energy: -638.891 where: short stacking energy: -278.602 Base-Backbone interact. energy: -0.959 local terms energy: -259.027975 where: bonds (distance) C4'-P energy: -52.263 bonds (distance) P-C4' energy: -41.227 flat angles C4'-P-C4' energy: -53.281 flat angles P-C4'-P energy: -32.648 tors. eta vs tors. theta energy: -79.610 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -999.098656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.098656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.098656 (E_RNA) where: Base-Base interactions energy: -595.172 where: short stacking energy: -252.105 Base-Backbone interact. energy: -1.635 local terms energy: -267.291321 where: bonds (distance) C4'-P energy: -53.151 bonds (distance) P-C4' energy: -56.488 flat angles C4'-P-C4' energy: -59.444 flat angles P-C4'-P energy: -28.654 tors. eta vs tors. theta energy: -69.554 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -927.036975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.036975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.836975 (E_RNA) where: Base-Base interactions energy: -553.834 where: short stacking energy: -230.271 Base-Backbone interact. energy: -0.333 local terms energy: -239.670399 where: bonds (distance) C4'-P energy: -41.516 bonds (distance) P-C4' energy: -37.816 flat angles C4'-P-C4' energy: -54.556 flat angles P-C4'-P energy: -40.065 tors. eta vs tors. theta energy: -65.718 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -841.765260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.765260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.965260 (E_RNA) where: Base-Base interactions energy: -490.136 where: short stacking energy: -209.619 Base-Backbone interact. energy: -0.716 local terms energy: -214.113805 where: bonds (distance) C4'-P energy: -40.568 bonds (distance) P-C4' energy: -51.052 flat angles C4'-P-C4' energy: -38.463 flat angles P-C4'-P energy: -33.436 tors. eta vs tors. theta energy: -50.595 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -852.762040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.762040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.762040 (E_RNA) where: Base-Base interactions energy: -488.670 where: short stacking energy: -199.172 Base-Backbone interact. energy: -0.171 local terms energy: -228.920354 where: bonds (distance) C4'-P energy: -43.355 bonds (distance) P-C4' energy: -56.346 flat angles C4'-P-C4' energy: -48.587 flat angles P-C4'-P energy: -34.628 tors. eta vs tors. theta energy: -46.004 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -832.277266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.277266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.477266 (E_RNA) where: Base-Base interactions energy: -483.798 where: short stacking energy: -206.981 Base-Backbone interact. energy: 3.181 local terms energy: -214.860850 where: bonds (distance) C4'-P energy: -52.814 bonds (distance) P-C4' energy: -36.785 flat angles C4'-P-C4' energy: -46.169 flat angles P-C4'-P energy: -34.095 tors. eta vs tors. theta energy: -44.998 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -803.686293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.686293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.686293 (E_RNA) where: Base-Base interactions energy: -445.453 where: short stacking energy: -186.271 Base-Backbone interact. energy: 0.426 local terms energy: -223.659078 where: bonds (distance) C4'-P energy: -41.460 bonds (distance) P-C4' energy: -47.492 flat angles C4'-P-C4' energy: -52.389 flat angles P-C4'-P energy: -31.226 tors. eta vs tors. theta energy: -51.092 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -769.249313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.249313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.649313 (E_RNA) where: Base-Base interactions energy: -439.314 where: short stacking energy: -183.643 Base-Backbone interact. energy: 2.811 local terms energy: -203.145605 where: bonds (distance) C4'-P energy: -41.616 bonds (distance) P-C4' energy: -39.843 flat angles C4'-P-C4' energy: -42.662 flat angles P-C4'-P energy: -32.973 tors. eta vs tors. theta energy: -46.050 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -1106.182904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.182904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.182904 (E_RNA) where: Base-Base interactions energy: -676.833 where: short stacking energy: -272.470 Base-Backbone interact. energy: -0.128 local terms energy: -294.222443 where: bonds (distance) C4'-P energy: -57.381 bonds (distance) P-C4' energy: -52.906 flat angles C4'-P-C4' energy: -65.249 flat angles P-C4'-P energy: -41.362 tors. eta vs tors. theta energy: -77.325 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -1062.957439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.957439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.357439 (E_RNA) where: Base-Base interactions energy: -643.479 where: short stacking energy: -278.632 Base-Backbone interact. energy: -0.340 local terms energy: -289.538747 where: bonds (distance) C4'-P energy: -57.537 bonds (distance) P-C4' energy: -49.617 flat angles C4'-P-C4' energy: -56.903 flat angles P-C4'-P energy: -39.033 tors. eta vs tors. theta energy: -86.449 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -1031.703009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.703009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.903009 (E_RNA) where: Base-Base interactions energy: -634.598 where: short stacking energy: -270.658 Base-Backbone interact. energy: -1.346 local terms energy: -258.959325 where: bonds (distance) C4'-P energy: -48.607 bonds (distance) P-C4' energy: -36.390 flat angles C4'-P-C4' energy: -53.972 flat angles P-C4'-P energy: -40.514 tors. eta vs tors. theta energy: -79.476 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -1011.992570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.992570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.992570 (E_RNA) where: Base-Base interactions energy: -602.899 where: short stacking energy: -249.026 Base-Backbone interact. energy: -0.674 local terms energy: -273.419265 where: bonds (distance) C4'-P energy: -41.752 bonds (distance) P-C4' energy: -61.307 flat angles C4'-P-C4' energy: -56.259 flat angles P-C4'-P energy: -42.638 tors. eta vs tors. theta energy: -71.464 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -941.813816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.813816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.613816 (E_RNA) where: Base-Base interactions energy: -557.167 where: short stacking energy: -234.171 Base-Backbone interact. energy: 0.026 local terms energy: -251.473252 where: bonds (distance) C4'-P energy: -58.156 bonds (distance) P-C4' energy: -37.296 flat angles C4'-P-C4' energy: -52.868 flat angles P-C4'-P energy: -42.792 tors. eta vs tors. theta energy: -60.361 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -861.318006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.318006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.318006 (E_RNA) where: Base-Base interactions energy: -488.001 where: short stacking energy: -198.799 Base-Backbone interact. energy: -1.505 local terms energy: -236.812754 where: bonds (distance) C4'-P energy: -48.500 bonds (distance) P-C4' energy: -57.534 flat angles C4'-P-C4' energy: -52.614 flat angles P-C4'-P energy: -28.815 tors. eta vs tors. theta energy: -49.350 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -833.507672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.507672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.507672 (E_RNA) where: Base-Base interactions energy: -470.413 where: short stacking energy: -188.139 Base-Backbone interact. energy: 0.545 local terms energy: -228.639871 where: bonds (distance) C4'-P energy: -54.849 bonds (distance) P-C4' energy: -49.948 flat angles C4'-P-C4' energy: -43.353 flat angles P-C4'-P energy: -33.558 tors. eta vs tors. theta energy: -46.932 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -815.449190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.449190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.649190 (E_RNA) where: Base-Base interactions energy: -462.077 where: short stacking energy: -204.254 Base-Backbone interact. energy: 2.834 local terms energy: -219.405470 where: bonds (distance) C4'-P energy: -42.601 bonds (distance) P-C4' energy: -48.753 flat angles C4'-P-C4' energy: -45.258 flat angles P-C4'-P energy: -29.301 tors. eta vs tors. theta energy: -53.493 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -826.299279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.299279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.499279 (E_RNA) where: Base-Base interactions energy: -459.070 where: short stacking energy: -186.335 Base-Backbone interact. energy: -0.047 local terms energy: -230.381889 where: bonds (distance) C4'-P energy: -45.820 bonds (distance) P-C4' energy: -53.271 flat angles C4'-P-C4' energy: -55.074 flat angles P-C4'-P energy: -29.300 tors. eta vs tors. theta energy: -46.917 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -754.751761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.751761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.351761 (E_RNA) where: Base-Base interactions energy: -434.194 where: short stacking energy: -173.703 Base-Backbone interact. energy: -0.410 local terms energy: -188.746985 where: bonds (distance) C4'-P energy: -34.512 bonds (distance) P-C4' energy: -43.029 flat angles C4'-P-C4' energy: -49.243 flat angles P-C4'-P energy: -18.225 tors. eta vs tors. theta energy: -43.737 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -1105.138716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.138716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.338716 (E_RNA) where: Base-Base interactions energy: -676.083 where: short stacking energy: -265.765 Base-Backbone interact. energy: -0.864 local terms energy: -291.391681 where: bonds (distance) C4'-P energy: -57.753 bonds (distance) P-C4' energy: -56.108 flat angles C4'-P-C4' energy: -63.237 flat angles P-C4'-P energy: -44.231 tors. eta vs tors. theta energy: -70.064 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -1071.136118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.136118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.936118 (E_RNA) where: Base-Base interactions energy: -647.767 where: short stacking energy: -286.249 Base-Backbone interact. energy: 0.617 local terms energy: -290.786421 where: bonds (distance) C4'-P energy: -42.370 bonds (distance) P-C4' energy: -53.317 flat angles C4'-P-C4' energy: -51.948 flat angles P-C4'-P energy: -52.699 tors. eta vs tors. theta energy: -90.453 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -1045.396398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.396398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.596398 (E_RNA) where: Base-Base interactions energy: -627.462 where: short stacking energy: -267.214 Base-Backbone interact. energy: -0.368 local terms energy: -280.765548 where: bonds (distance) C4'-P energy: -51.268 bonds (distance) P-C4' energy: -53.363 flat angles C4'-P-C4' energy: -59.340 flat angles P-C4'-P energy: -34.441 tors. eta vs tors. theta energy: -82.353 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -1000.499653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.499653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.699653 (E_RNA) where: Base-Base interactions energy: -607.042 where: short stacking energy: -248.642 Base-Backbone interact. energy: -0.280 local terms energy: -256.376818 where: bonds (distance) C4'-P energy: -39.463 bonds (distance) P-C4' energy: -41.958 flat angles C4'-P-C4' energy: -55.139 flat angles P-C4'-P energy: -46.166 tors. eta vs tors. theta energy: -73.651 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -958.988291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.988291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.388291 (E_RNA) where: Base-Base interactions energy: -567.608 where: short stacking energy: -238.404 Base-Backbone interact. energy: -0.933 local terms energy: -260.847465 where: bonds (distance) C4'-P energy: -43.845 bonds (distance) P-C4' energy: -52.622 flat angles C4'-P-C4' energy: -61.168 flat angles P-C4'-P energy: -38.324 tors. eta vs tors. theta energy: -64.889 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -868.382409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.382409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.782409 (E_RNA) where: Base-Base interactions energy: -497.002 where: short stacking energy: -210.473 Base-Backbone interact. energy: -0.015 local terms energy: -241.765230 where: bonds (distance) C4'-P energy: -46.366 bonds (distance) P-C4' energy: -51.116 flat angles C4'-P-C4' energy: -49.049 flat angles P-C4'-P energy: -42.409 tors. eta vs tors. theta energy: -52.825 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -834.904113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.904113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.904113 (E_RNA) where: Base-Base interactions energy: -461.831 where: short stacking energy: -200.700 Base-Backbone interact. energy: -0.274 local terms energy: -246.799346 where: bonds (distance) C4'-P energy: -51.819 bonds (distance) P-C4' energy: -47.597 flat angles C4'-P-C4' energy: -55.294 flat angles P-C4'-P energy: -31.955 tors. eta vs tors. theta energy: -60.134 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -832.683914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.683914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.483914 (E_RNA) where: Base-Base interactions energy: -471.545 where: short stacking energy: -204.864 Base-Backbone interact. energy: -0.318 local terms energy: -227.620271 where: bonds (distance) C4'-P energy: -40.905 bonds (distance) P-C4' energy: -48.600 flat angles C4'-P-C4' energy: -44.890 flat angles P-C4'-P energy: -38.774 tors. eta vs tors. theta energy: -54.451 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -783.917914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.917914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.917914 (E_RNA) where: Base-Base interactions energy: -451.442 where: short stacking energy: -184.282 Base-Backbone interact. energy: 0.095 local terms energy: -197.570620 where: bonds (distance) C4'-P energy: -46.932 bonds (distance) P-C4' energy: -38.537 flat angles C4'-P-C4' energy: -49.055 flat angles P-C4'-P energy: -21.201 tors. eta vs tors. theta energy: -41.846 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -809.166083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.166083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.766083 (E_RNA) where: Base-Base interactions energy: -469.563 where: short stacking energy: -193.338 Base-Backbone interact. energy: -2.074 local terms energy: -206.128315 where: bonds (distance) C4'-P energy: -35.619 bonds (distance) P-C4' energy: -46.035 flat angles C4'-P-C4' energy: -50.280 flat angles P-C4'-P energy: -23.372 tors. eta vs tors. theta energy: -50.822 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -1100.881500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.881500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.881500 (E_RNA) where: Base-Base interactions energy: -677.456 where: short stacking energy: -281.176 Base-Backbone interact. energy: -0.519 local terms energy: -287.905825 where: bonds (distance) C4'-P energy: -57.676 bonds (distance) P-C4' energy: -48.159 flat angles C4'-P-C4' energy: -65.014 flat angles P-C4'-P energy: -37.604 tors. eta vs tors. theta energy: -79.453 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -1061.942927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.942927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.142927 (E_RNA) where: Base-Base interactions energy: -643.605 where: short stacking energy: -276.512 Base-Backbone interact. energy: -0.405 local terms energy: -281.132936 where: bonds (distance) C4'-P energy: -45.073 bonds (distance) P-C4' energy: -52.465 flat angles C4'-P-C4' energy: -64.417 flat angles P-C4'-P energy: -37.371 tors. eta vs tors. theta energy: -81.807 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -1036.759803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.759803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.759803 (E_RNA) where: Base-Base interactions energy: -635.807 where: short stacking energy: -261.884 Base-Backbone interact. energy: -0.209 local terms energy: -265.743752 where: bonds (distance) C4'-P energy: -45.196 bonds (distance) P-C4' energy: -46.011 flat angles C4'-P-C4' energy: -57.281 flat angles P-C4'-P energy: -41.530 tors. eta vs tors. theta energy: -75.726 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -1014.024356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.024356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.224356 (E_RNA) where: Base-Base interactions energy: -605.544 where: short stacking energy: -261.668 Base-Backbone interact. energy: 0.308 local terms energy: -271.988039 where: bonds (distance) C4'-P energy: -50.186 bonds (distance) P-C4' energy: -51.563 flat angles C4'-P-C4' energy: -60.288 flat angles P-C4'-P energy: -44.782 tors. eta vs tors. theta energy: -65.170 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -989.985418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.985418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.185418 (E_RNA) where: Base-Base interactions energy: -594.019 where: short stacking energy: -256.922 Base-Backbone interact. energy: 0.102 local terms energy: -259.267866 where: bonds (distance) C4'-P energy: -45.686 bonds (distance) P-C4' energy: -47.567 flat angles C4'-P-C4' energy: -55.700 flat angles P-C4'-P energy: -34.513 tors. eta vs tors. theta energy: -75.801 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -892.962546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.962546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.962546 (E_RNA) where: Base-Base interactions energy: -516.025 where: short stacking energy: -221.896 Base-Backbone interact. energy: -1.314 local terms energy: -240.623159 where: bonds (distance) C4'-P energy: -46.974 bonds (distance) P-C4' energy: -49.915 flat angles C4'-P-C4' energy: -49.083 flat angles P-C4'-P energy: -35.211 tors. eta vs tors. theta energy: -59.440 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -859.940866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.940866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.140866 (E_RNA) where: Base-Base interactions energy: -486.613 where: short stacking energy: -228.930 Base-Backbone interact. energy: -0.561 local terms energy: -235.967463 where: bonds (distance) C4'-P energy: -43.506 bonds (distance) P-C4' energy: -42.807 flat angles C4'-P-C4' energy: -59.466 flat angles P-C4'-P energy: -34.047 tors. eta vs tors. theta energy: -56.142 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -790.631815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.631815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.631815 (E_RNA) where: Base-Base interactions energy: -434.307 where: short stacking energy: -182.542 Base-Backbone interact. energy: -0.670 local terms energy: -220.655329 where: bonds (distance) C4'-P energy: -37.901 bonds (distance) P-C4' energy: -54.313 flat angles C4'-P-C4' energy: -51.399 flat angles P-C4'-P energy: -32.259 tors. eta vs tors. theta energy: -44.784 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -802.930166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.930166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.930166 (E_RNA) where: Base-Base interactions energy: -448.925 where: short stacking energy: -193.034 Base-Backbone interact. energy: -0.638 local terms energy: -218.367478 where: bonds (distance) C4'-P energy: -41.738 bonds (distance) P-C4' energy: -46.528 flat angles C4'-P-C4' energy: -49.844 flat angles P-C4'-P energy: -24.960 tors. eta vs tors. theta energy: -55.298 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -786.253944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.253944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.253944 (E_RNA) where: Base-Base interactions energy: -446.143 where: short stacking energy: -190.999 Base-Backbone interact. energy: 0.559 local terms energy: -214.670293 where: bonds (distance) C4'-P energy: -34.464 bonds (distance) P-C4' energy: -51.865 flat angles C4'-P-C4' energy: -42.993 flat angles P-C4'-P energy: -26.421 tors. eta vs tors. theta energy: -58.928 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -1104.965730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.965730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.165730 (E_RNA) where: Base-Base interactions energy: -675.037 where: short stacking energy: -287.893 Base-Backbone interact. energy: -1.307 local terms energy: -291.822103 where: bonds (distance) C4'-P energy: -55.319 bonds (distance) P-C4' energy: -51.476 flat angles C4'-P-C4' energy: -64.633 flat angles P-C4'-P energy: -41.501 tors. eta vs tors. theta energy: -78.893 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -1087.796521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.796521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.596521 (E_RNA) where: Base-Base interactions energy: -667.957 where: short stacking energy: -289.503 Base-Backbone interact. energy: -0.430 local terms energy: -286.209474 where: bonds (distance) C4'-P energy: -48.513 bonds (distance) P-C4' energy: -52.063 flat angles C4'-P-C4' energy: -61.083 flat angles P-C4'-P energy: -42.179 tors. eta vs tors. theta energy: -82.371 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -1037.563822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.563822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.163822 (E_RNA) where: Base-Base interactions energy: -637.629 where: short stacking energy: -267.445 Base-Backbone interact. energy: -0.560 local terms energy: -267.974979 where: bonds (distance) C4'-P energy: -47.476 bonds (distance) P-C4' energy: -51.211 flat angles C4'-P-C4' energy: -50.436 flat angles P-C4'-P energy: -41.454 tors. eta vs tors. theta energy: -77.398 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -1010.344947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.344947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.344947 (E_RNA) where: Base-Base interactions energy: -620.650 where: short stacking energy: -266.131 Base-Backbone interact. energy: -0.235 local terms energy: -254.460393 where: bonds (distance) C4'-P energy: -37.649 bonds (distance) P-C4' energy: -42.531 flat angles C4'-P-C4' energy: -58.372 flat angles P-C4'-P energy: -42.621 tors. eta vs tors. theta energy: -73.288 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -1001.663437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.663437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.663437 (E_RNA) where: Base-Base interactions energy: -617.447 where: short stacking energy: -255.276 Base-Backbone interact. energy: -0.921 local terms energy: -248.295485 where: bonds (distance) C4'-P energy: -42.747 bonds (distance) P-C4' energy: -45.701 flat angles C4'-P-C4' energy: -54.878 flat angles P-C4'-P energy: -35.587 tors. eta vs tors. theta energy: -69.382 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -881.444198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.444198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.244198 (E_RNA) where: Base-Base interactions energy: -512.906 where: short stacking energy: -224.417 Base-Backbone interact. energy: -0.353 local terms energy: -234.985482 where: bonds (distance) C4'-P energy: -45.112 bonds (distance) P-C4' energy: -44.753 flat angles C4'-P-C4' energy: -52.697 flat angles P-C4'-P energy: -34.609 tors. eta vs tors. theta energy: -57.815 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -847.671122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.671122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.871122 (E_RNA) where: Base-Base interactions energy: -475.123 where: short stacking energy: -199.886 Base-Backbone interact. energy: -1.085 local terms energy: -234.662960 where: bonds (distance) C4'-P energy: -45.152 bonds (distance) P-C4' energy: -54.617 flat angles C4'-P-C4' energy: -50.935 flat angles P-C4'-P energy: -38.018 tors. eta vs tors. theta energy: -45.940 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -800.137522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.137522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.337522 (E_RNA) where: Base-Base interactions energy: -449.567 where: short stacking energy: -179.259 Base-Backbone interact. energy: -1.814 local terms energy: -211.956559 where: bonds (distance) C4'-P energy: -41.436 bonds (distance) P-C4' energy: -51.712 flat angles C4'-P-C4' energy: -51.695 flat angles P-C4'-P energy: -22.824 tors. eta vs tors. theta energy: -44.289 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -822.524171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.524171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.724171 (E_RNA) where: Base-Base interactions energy: -479.529 where: short stacking energy: -212.858 Base-Backbone interact. energy: -0.952 local terms energy: -205.243338 where: bonds (distance) C4'-P energy: -48.949 bonds (distance) P-C4' energy: -43.155 flat angles C4'-P-C4' energy: -33.521 flat angles P-C4'-P energy: -30.879 tors. eta vs tors. theta energy: -48.739 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -781.172090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.172090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.772090 (E_RNA) where: Base-Base interactions energy: -447.704 where: short stacking energy: -195.529 Base-Backbone interact. energy: -0.711 local terms energy: -201.356970 where: bonds (distance) C4'-P energy: -38.433 bonds (distance) P-C4' energy: -36.104 flat angles C4'-P-C4' energy: -45.759 flat angles P-C4'-P energy: -28.369 tors. eta vs tors. theta energy: -52.692 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -1091.367375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.367375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.567375 (E_RNA) where: Base-Base interactions energy: -663.183 where: short stacking energy: -281.533 Base-Backbone interact. energy: -0.975 local terms energy: -290.408848 where: bonds (distance) C4'-P energy: -46.727 bonds (distance) P-C4' energy: -58.670 flat angles C4'-P-C4' energy: -61.905 flat angles P-C4'-P energy: -46.877 tors. eta vs tors. theta energy: -76.230 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -1063.726918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.726918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.526918 (E_RNA) where: Base-Base interactions energy: -638.693 where: short stacking energy: -279.816 Base-Backbone interact. energy: -0.071 local terms energy: -291.762239 where: bonds (distance) C4'-P energy: -49.859 bonds (distance) P-C4' energy: -59.860 flat angles C4'-P-C4' energy: -62.137 flat angles P-C4'-P energy: -38.532 tors. eta vs tors. theta energy: -81.375 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -1066.022991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.022991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.222991 (E_RNA) where: Base-Base interactions energy: -647.941 where: short stacking energy: -282.568 Base-Backbone interact. energy: -1.428 local terms energy: -279.853368 where: bonds (distance) C4'-P energy: -54.674 bonds (distance) P-C4' energy: -34.620 flat angles C4'-P-C4' energy: -63.076 flat angles P-C4'-P energy: -42.051 tors. eta vs tors. theta energy: -85.432 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -1011.937735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.937735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.937735 (E_RNA) where: Base-Base interactions energy: -611.907 where: short stacking energy: -258.116 Base-Backbone interact. energy: -0.401 local terms energy: -264.630104 where: bonds (distance) C4'-P energy: -53.842 bonds (distance) P-C4' energy: -52.516 flat angles C4'-P-C4' energy: -50.691 flat angles P-C4'-P energy: -40.111 tors. eta vs tors. theta energy: -67.471 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -983.272385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.272385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.272385 (E_RNA) where: Base-Base interactions energy: -603.526 where: short stacking energy: -242.717 Base-Backbone interact. energy: -0.691 local terms energy: -244.055642 where: bonds (distance) C4'-P energy: -36.177 bonds (distance) P-C4' energy: -52.641 flat angles C4'-P-C4' energy: -51.469 flat angles P-C4'-P energy: -39.776 tors. eta vs tors. theta energy: -63.993 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -875.775239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.775239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.975239 (E_RNA) where: Base-Base interactions energy: -493.746 where: short stacking energy: -211.040 Base-Backbone interact. energy: -0.925 local terms energy: -244.304222 where: bonds (distance) C4'-P energy: -44.121 bonds (distance) P-C4' energy: -53.884 flat angles C4'-P-C4' energy: -52.628 flat angles P-C4'-P energy: -33.494 tors. eta vs tors. theta energy: -60.177 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -856.459741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.459741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.659741 (E_RNA) where: Base-Base interactions energy: -503.662 where: short stacking energy: -216.645 Base-Backbone interact. energy: -1.261 local terms energy: -223.736735 where: bonds (distance) C4'-P energy: -42.455 bonds (distance) P-C4' energy: -43.069 flat angles C4'-P-C4' energy: -50.309 flat angles P-C4'-P energy: -35.535 tors. eta vs tors. theta energy: -52.368 Dist. restrs. and SS energy: -127.800 (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: 399 Temperature: 1.250000 Total energy: -844.364983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.364983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.364983 (E_RNA) where: Base-Base interactions energy: -471.527 where: short stacking energy: -214.988 Base-Backbone interact. energy: -0.338 local terms energy: -237.500811 where: bonds (distance) C4'-P energy: -53.576 bonds (distance) P-C4' energy: -46.332 flat angles C4'-P-C4' energy: -45.543 flat angles P-C4'-P energy: -34.665 tors. eta vs tors. theta energy: -57.384 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -772.728223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.728223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.528223 (E_RNA) where: Base-Base interactions energy: -448.165 where: short stacking energy: -180.346 Base-Backbone interact. energy: 1.075 local terms energy: -192.438780 where: bonds (distance) C4'-P energy: -43.173 bonds (distance) P-C4' energy: -40.937 flat angles C4'-P-C4' energy: -37.674 flat angles P-C4'-P energy: -19.006 tors. eta vs tors. theta energy: -51.649 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -765.342168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.342168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.942168 (E_RNA) where: Base-Base interactions energy: -435.022 where: short stacking energy: -188.113 Base-Backbone interact. energy: -0.648 local terms energy: -198.271571 where: bonds (distance) C4'-P energy: -38.441 bonds (distance) P-C4' energy: -37.161 flat angles C4'-P-C4' energy: -54.309 flat angles P-C4'-P energy: -24.011 tors. eta vs tors. theta energy: -44.350 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -1090.359838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.359838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.559838 (E_RNA) where: Base-Base interactions energy: -673.388 where: short stacking energy: -276.991 Base-Backbone interact. energy: -0.016 local terms energy: -280.155925 where: bonds (distance) C4'-P energy: -55.699 bonds (distance) P-C4' energy: -57.359 flat angles C4'-P-C4' energy: -56.874 flat angles P-C4'-P energy: -40.116 tors. eta vs tors. theta energy: -70.109 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -1046.096217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.096217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.296217 (E_RNA) where: Base-Base interactions energy: -634.678 where: short stacking energy: -267.522 Base-Backbone interact. energy: -1.009 local terms energy: -273.609406 where: bonds (distance) C4'-P energy: -50.931 bonds (distance) P-C4' energy: -50.665 flat angles C4'-P-C4' energy: -56.664 flat angles P-C4'-P energy: -36.338 tors. eta vs tors. theta energy: -79.011 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -1063.689707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.689707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.289707 (E_RNA) where: Base-Base interactions energy: -645.555 where: short stacking energy: -289.794 Base-Backbone interact. energy: -0.091 local terms energy: -286.644132 where: bonds (distance) C4'-P energy: -51.627 bonds (distance) P-C4' energy: -54.337 flat angles C4'-P-C4' energy: -57.253 flat angles P-C4'-P energy: -43.397 tors. eta vs tors. theta energy: -80.029 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -1022.943874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.943874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.743874 (E_RNA) where: Base-Base interactions energy: -627.838 where: short stacking energy: -269.952 Base-Backbone interact. energy: 2.582 local terms energy: -264.488047 where: bonds (distance) C4'-P energy: -47.621 bonds (distance) P-C4' energy: -48.517 flat angles C4'-P-C4' energy: -56.511 flat angles P-C4'-P energy: -38.460 tors. eta vs tors. theta energy: -73.380 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -1033.106055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.106055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.906055 (E_RNA) where: Base-Base interactions energy: -610.461 where: short stacking energy: -269.076 Base-Backbone interact. energy: -0.550 local terms energy: -288.894883 where: bonds (distance) C4'-P energy: -52.165 bonds (distance) P-C4' energy: -52.687 flat angles C4'-P-C4' energy: -53.914 flat angles P-C4'-P energy: -48.414 tors. eta vs tors. theta energy: -81.715 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -870.476295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.476295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.276295 (E_RNA) where: Base-Base interactions energy: -491.182 where: short stacking energy: -196.481 Base-Backbone interact. energy: -1.169 local terms energy: -244.925185 where: bonds (distance) C4'-P energy: -47.112 bonds (distance) P-C4' energy: -51.856 flat angles C4'-P-C4' energy: -52.739 flat angles P-C4'-P energy: -39.409 tors. eta vs tors. theta energy: -53.808 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -855.916556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.916556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.116556 (E_RNA) where: Base-Base interactions energy: -488.067 where: short stacking energy: -203.449 Base-Backbone interact. energy: -1.232 local terms energy: -229.818124 where: bonds (distance) C4'-P energy: -43.962 bonds (distance) P-C4' energy: -51.107 flat angles C4'-P-C4' energy: -47.822 flat angles P-C4'-P energy: -30.525 tors. eta vs tors. theta energy: -56.403 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -838.665336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.665336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.665336 (E_RNA) where: Base-Base interactions energy: -482.690 where: short stacking energy: -213.291 Base-Backbone interact. energy: -0.621 local terms energy: -220.353781 where: bonds (distance) C4'-P energy: -41.355 bonds (distance) P-C4' energy: -46.110 flat angles C4'-P-C4' energy: -45.108 flat angles P-C4'-P energy: -33.018 tors. eta vs tors. theta energy: -54.762 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -789.749755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.749755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.149755 (E_RNA) where: Base-Base interactions energy: -447.017 where: short stacking energy: -198.002 Base-Backbone interact. energy: -0.346 local terms energy: -212.786962 where: bonds (distance) C4'-P energy: -41.156 bonds (distance) P-C4' energy: -46.075 flat angles C4'-P-C4' energy: -44.325 flat angles P-C4'-P energy: -32.951 tors. eta vs tors. theta energy: -48.281 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -735.843642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.843642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.443642 (E_RNA) where: Base-Base interactions energy: -422.486 where: short stacking energy: -176.325 Base-Backbone interact. energy: 1.068 local terms energy: -183.025691 where: bonds (distance) C4'-P energy: -32.468 bonds (distance) P-C4' energy: -43.585 flat angles C4'-P-C4' energy: -38.471 flat angles P-C4'-P energy: -26.832 tors. eta vs tors. theta energy: -41.670 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -1103.508165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.508165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.708165 (E_RNA) where: Base-Base interactions energy: -680.476 where: short stacking energy: -286.504 Base-Backbone interact. energy: 0.690 local terms energy: -286.921988 where: bonds (distance) C4'-P energy: -52.750 bonds (distance) P-C4' energy: -51.752 flat angles C4'-P-C4' energy: -57.523 flat angles P-C4'-P energy: -47.336 tors. eta vs tors. theta energy: -77.561 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -1064.450453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.450453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.450453 (E_RNA) where: Base-Base interactions energy: -635.800 where: short stacking energy: -281.808 Base-Backbone interact. energy: -0.232 local terms energy: -293.418524 where: bonds (distance) C4'-P energy: -57.151 bonds (distance) P-C4' energy: -58.381 flat angles C4'-P-C4' energy: -56.483 flat angles P-C4'-P energy: -41.628 tors. eta vs tors. theta energy: -79.777 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -1068.730980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.730980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.930980 (E_RNA) where: Base-Base interactions energy: -643.762 where: short stacking energy: -283.217 Base-Backbone interact. energy: -1.474 local terms energy: -286.695112 where: bonds (distance) C4'-P energy: -46.011 bonds (distance) P-C4' energy: -52.757 flat angles C4'-P-C4' energy: -61.502 flat angles P-C4'-P energy: -40.211 tors. eta vs tors. theta energy: -86.214 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -1026.142439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.142439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.742439 (E_RNA) where: Base-Base interactions energy: -621.817 where: short stacking energy: -262.227 Base-Backbone interact. energy: -0.628 local terms energy: -272.297754 where: bonds (distance) C4'-P energy: -48.254 bonds (distance) P-C4' energy: -45.786 flat angles C4'-P-C4' energy: -55.795 flat angles P-C4'-P energy: -43.229 tors. eta vs tors. theta energy: -79.234 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -1005.791478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.791478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.991478 (E_RNA) where: Base-Base interactions energy: -608.244 where: short stacking energy: -268.950 Base-Backbone interact. energy: -1.012 local terms energy: -259.735524 where: bonds (distance) C4'-P energy: -48.798 bonds (distance) P-C4' energy: -50.735 flat angles C4'-P-C4' energy: -50.332 flat angles P-C4'-P energy: -26.896 tors. eta vs tors. theta energy: -82.975 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -860.550284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.550284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.150284 (E_RNA) where: Base-Base interactions energy: -497.466 where: short stacking energy: -214.281 Base-Backbone interact. energy: -0.835 local terms energy: -230.849966 where: bonds (distance) C4'-P energy: -43.886 bonds (distance) P-C4' energy: -44.528 flat angles C4'-P-C4' energy: -46.153 flat angles P-C4'-P energy: -39.946 tors. eta vs tors. theta energy: -56.337 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -848.275495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.275495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.075495 (E_RNA) where: Base-Base interactions energy: -477.518 where: short stacking energy: -216.083 Base-Backbone interact. energy: -0.954 local terms energy: -236.603782 where: bonds (distance) C4'-P energy: -41.638 bonds (distance) P-C4' energy: -50.547 flat angles C4'-P-C4' energy: -53.374 flat angles P-C4'-P energy: -30.893 tors. eta vs tors. theta energy: -60.152 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -781.230929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.230929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.430929 (E_RNA) where: Base-Base interactions energy: -436.432 where: short stacking energy: -176.612 Base-Backbone interact. energy: -0.686 local terms energy: -207.313396 where: bonds (distance) C4'-P energy: -34.642 bonds (distance) P-C4' energy: -48.252 flat angles C4'-P-C4' energy: -44.607 flat angles P-C4'-P energy: -29.400 tors. eta vs tors. theta energy: -50.413 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -836.434619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.434619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.634619 (E_RNA) where: Base-Base interactions energy: -473.453 where: short stacking energy: -197.460 Base-Backbone interact. energy: -1.100 local terms energy: -225.082214 where: bonds (distance) C4'-P energy: -37.788 bonds (distance) P-C4' energy: -49.058 flat angles C4'-P-C4' energy: -48.858 flat angles P-C4'-P energy: -33.608 tors. eta vs tors. theta energy: -55.769 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -743.932935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.932935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.532935 (E_RNA) where: Base-Base interactions energy: -421.218 where: short stacking energy: -174.170 Base-Backbone interact. energy: -0.651 local terms energy: -190.663436 where: bonds (distance) C4'-P energy: -38.549 bonds (distance) P-C4' energy: -49.345 flat angles C4'-P-C4' energy: -42.795 flat angles P-C4'-P energy: -20.475 tors. eta vs tors. theta energy: -39.500 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -1089.082263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.082263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.282263 (E_RNA) where: Base-Base interactions energy: -664.736 where: short stacking energy: -273.551 Base-Backbone interact. energy: -0.866 local terms energy: -286.680442 where: bonds (distance) C4'-P energy: -54.195 bonds (distance) P-C4' energy: -56.577 flat angles C4'-P-C4' energy: -62.949 flat angles P-C4'-P energy: -37.877 tors. eta vs tors. theta energy: -75.083 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -1061.738345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.738345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.938345 (E_RNA) where: Base-Base interactions energy: -635.049 where: short stacking energy: -268.197 Base-Backbone interact. energy: -0.463 local terms energy: -289.426125 where: bonds (distance) C4'-P energy: -53.236 bonds (distance) P-C4' energy: -57.433 flat angles C4'-P-C4' energy: -62.708 flat angles P-C4'-P energy: -40.013 tors. eta vs tors. theta energy: -76.036 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -1055.616016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.616016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.416016 (E_RNA) where: Base-Base interactions energy: -652.164 where: short stacking energy: -292.746 Base-Backbone interact. energy: 0.895 local terms energy: -271.146813 where: bonds (distance) C4'-P energy: -47.653 bonds (distance) P-C4' energy: -40.595 flat angles C4'-P-C4' energy: -58.379 flat angles P-C4'-P energy: -36.060 tors. eta vs tors. theta energy: -88.460 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -1030.070910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.070910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.270910 (E_RNA) where: Base-Base interactions energy: -616.515 where: short stacking energy: -270.805 Base-Backbone interact. energy: -0.356 local terms energy: -276.400074 where: bonds (distance) C4'-P energy: -52.506 bonds (distance) P-C4' energy: -46.949 flat angles C4'-P-C4' energy: -58.554 flat angles P-C4'-P energy: -39.739 tors. eta vs tors. theta energy: -78.652 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -994.393975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.393975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.993975 (E_RNA) where: Base-Base interactions energy: -600.173 where: short stacking energy: -251.840 Base-Backbone interact. energy: -0.595 local terms energy: -262.225753 where: bonds (distance) C4'-P energy: -49.517 bonds (distance) P-C4' energy: -48.114 flat angles C4'-P-C4' energy: -44.836 flat angles P-C4'-P energy: -40.887 tors. eta vs tors. theta energy: -78.872 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -874.520857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.520857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.720857 (E_RNA) where: Base-Base interactions energy: -479.819 where: short stacking energy: -209.309 Base-Backbone interact. energy: -0.997 local terms energy: -256.905108 where: bonds (distance) C4'-P energy: -49.009 bonds (distance) P-C4' energy: -52.299 flat angles C4'-P-C4' energy: -53.812 flat angles P-C4'-P energy: -39.051 tors. eta vs tors. theta energy: -62.734 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -843.466531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.466531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.466531 (E_RNA) where: Base-Base interactions energy: -467.955 where: short stacking energy: -210.597 Base-Backbone interact. energy: -0.065 local terms energy: -240.446347 where: bonds (distance) C4'-P energy: -45.091 bonds (distance) P-C4' energy: -49.928 flat angles C4'-P-C4' energy: -48.843 flat angles P-C4'-P energy: -30.978 tors. eta vs tors. theta energy: -65.606 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -822.445447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.445447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.045447 (E_RNA) where: Base-Base interactions energy: -466.757 where: short stacking energy: -199.623 Base-Backbone interact. energy: 2.013 local terms energy: -226.301310 where: bonds (distance) C4'-P energy: -39.344 bonds (distance) P-C4' energy: -40.580 flat angles C4'-P-C4' energy: -54.577 flat angles P-C4'-P energy: -31.687 tors. eta vs tors. theta energy: -60.113 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -758.410978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.410978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.410978 (E_RNA) where: Base-Base interactions energy: -419.971 where: short stacking energy: -178.817 Base-Backbone interact. energy: 2.297 local terms energy: -205.737664 where: bonds (distance) C4'-P energy: -46.915 bonds (distance) P-C4' energy: -46.524 flat angles C4'-P-C4' energy: -49.200 flat angles P-C4'-P energy: -27.476 tors. eta vs tors. theta energy: -35.622 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -804.457875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.457875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.457875 (E_RNA) where: Base-Base interactions energy: -460.693 where: short stacking energy: -205.171 Base-Backbone interact. energy: -0.998 local terms energy: -207.766626 where: bonds (distance) C4'-P energy: -36.059 bonds (distance) P-C4' energy: -42.348 flat angles C4'-P-C4' energy: -46.245 flat angles P-C4'-P energy: -31.892 tors. eta vs tors. theta energy: -51.223 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -1088.075666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.075666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.075666 (E_RNA) where: Base-Base interactions energy: -663.188 where: short stacking energy: -261.516 Base-Backbone interact. energy: 0.369 local terms energy: -290.256314 where: bonds (distance) C4'-P energy: -45.580 bonds (distance) P-C4' energy: -59.257 flat angles C4'-P-C4' energy: -61.383 flat angles P-C4'-P energy: -48.106 tors. eta vs tors. theta energy: -75.930 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -1055.657545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.657545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.857545 (E_RNA) where: Base-Base interactions energy: -649.755 where: short stacking energy: -280.634 Base-Backbone interact. energy: -0.868 local terms energy: -268.234869 where: bonds (distance) C4'-P energy: -43.748 bonds (distance) P-C4' energy: -44.000 flat angles C4'-P-C4' energy: -58.673 flat angles P-C4'-P energy: -46.006 tors. eta vs tors. theta energy: -75.808 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -1030.618956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.618956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.418956 (E_RNA) where: Base-Base interactions energy: -618.245 where: short stacking energy: -274.123 Base-Backbone interact. energy: -0.057 local terms energy: -279.116978 where: bonds (distance) C4'-P energy: -54.347 bonds (distance) P-C4' energy: -45.457 flat angles C4'-P-C4' energy: -56.217 flat angles P-C4'-P energy: -43.643 tors. eta vs tors. theta energy: -79.453 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -1033.463912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.463912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.663912 (E_RNA) where: Base-Base interactions energy: -634.299 where: short stacking energy: -268.883 Base-Backbone interact. energy: -0.295 local terms energy: -262.069735 where: bonds (distance) C4'-P energy: -48.389 bonds (distance) P-C4' energy: -44.144 flat angles C4'-P-C4' energy: -54.130 flat angles P-C4'-P energy: -36.317 tors. eta vs tors. theta energy: -79.088 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -982.028334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.028334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.828334 (E_RNA) where: Base-Base interactions energy: -612.416 where: short stacking energy: -240.429 Base-Backbone interact. energy: -0.618 local terms energy: -235.793953 where: bonds (distance) C4'-P energy: -43.962 bonds (distance) P-C4' energy: -47.584 flat angles C4'-P-C4' energy: -42.529 flat angles P-C4'-P energy: -36.932 tors. eta vs tors. theta energy: -64.787 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -876.567492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.567492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.367492 (E_RNA) where: Base-Base interactions energy: -477.605 where: short stacking energy: -210.802 Base-Backbone interact. energy: -0.522 local terms energy: -265.240287 where: bonds (distance) C4'-P energy: -53.438 bonds (distance) P-C4' energy: -49.056 flat angles C4'-P-C4' energy: -58.937 flat angles P-C4'-P energy: -37.096 tors. eta vs tors. theta energy: -66.714 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -857.275505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.275505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.275505 (E_RNA) where: Base-Base interactions energy: -480.942 where: short stacking energy: -213.248 Base-Backbone interact. energy: -0.206 local terms energy: -241.126808 where: bonds (distance) C4'-P energy: -46.093 bonds (distance) P-C4' energy: -51.520 flat angles C4'-P-C4' energy: -44.860 flat angles P-C4'-P energy: -40.628 tors. eta vs tors. theta energy: -58.026 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -843.242907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.242907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.842907 (E_RNA) where: Base-Base interactions energy: -474.894 where: short stacking energy: -202.943 Base-Backbone interact. energy: 0.826 local terms energy: -237.774754 where: bonds (distance) C4'-P energy: -49.518 bonds (distance) P-C4' energy: -41.943 flat angles C4'-P-C4' energy: -51.826 flat angles P-C4'-P energy: -38.685 tors. eta vs tors. theta energy: -55.802 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -774.390741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.390741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.190741 (E_RNA) where: Base-Base interactions energy: -435.016 where: short stacking energy: -180.164 Base-Backbone interact. energy: 1.297 local terms energy: -207.472194 where: bonds (distance) C4'-P energy: -38.955 bonds (distance) P-C4' energy: -46.058 flat angles C4'-P-C4' energy: -48.259 flat angles P-C4'-P energy: -33.032 tors. eta vs tors. theta energy: -41.167 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -770.382849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.382849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.582849 (E_RNA) where: Base-Base interactions energy: -437.966 where: short stacking energy: -175.067 Base-Backbone interact. energy: -1.037 local terms energy: -194.579608 where: bonds (distance) C4'-P energy: -48.587 bonds (distance) P-C4' energy: -45.208 flat angles C4'-P-C4' energy: -37.637 flat angles P-C4'-P energy: -24.467 tors. eta vs tors. theta energy: -38.681 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -1102.654619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.654619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.854619 (E_RNA) where: Base-Base interactions energy: -677.995 where: short stacking energy: -288.357 Base-Backbone interact. energy: 0.066 local terms energy: -287.925967 where: bonds (distance) C4'-P energy: -48.177 bonds (distance) P-C4' energy: -53.467 flat angles C4'-P-C4' energy: -65.352 flat angles P-C4'-P energy: -41.692 tors. eta vs tors. theta energy: -79.238 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -1057.447718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.447718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.647718 (E_RNA) where: Base-Base interactions energy: -643.177 where: short stacking energy: -279.466 Base-Backbone interact. energy: -0.461 local terms energy: -277.010362 where: bonds (distance) C4'-P energy: -48.853 bonds (distance) P-C4' energy: -48.654 flat angles C4'-P-C4' energy: -54.775 flat angles P-C4'-P energy: -42.959 tors. eta vs tors. theta energy: -81.769 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -1052.273831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.273831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.673831 (E_RNA) where: Base-Base interactions energy: -643.259 where: short stacking energy: -276.730 Base-Backbone interact. energy: 1.085 local terms energy: -280.500196 where: bonds (distance) C4'-P energy: -53.916 bonds (distance) P-C4' energy: -51.691 flat angles C4'-P-C4' energy: -56.937 flat angles P-C4'-P energy: -35.712 tors. eta vs tors. theta energy: -82.244 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -1011.132556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.132556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.332556 (E_RNA) where: Base-Base interactions energy: -619.116 where: short stacking energy: -268.307 Base-Backbone interact. energy: 1.878 local terms energy: -257.094950 where: bonds (distance) C4'-P energy: -44.355 bonds (distance) P-C4' energy: -39.179 flat angles C4'-P-C4' energy: -57.264 flat angles P-C4'-P energy: -37.611 tors. eta vs tors. theta energy: -78.686 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -972.922691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.922691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.922691 (E_RNA) where: Base-Base interactions energy: -585.727 where: short stacking energy: -252.270 Base-Backbone interact. energy: -0.715 local terms energy: -251.480664 where: bonds (distance) C4'-P energy: -52.719 bonds (distance) P-C4' energy: -41.918 flat angles C4'-P-C4' energy: -47.390 flat angles P-C4'-P energy: -41.332 tors. eta vs tors. theta energy: -68.121 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -851.234273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.234273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.234273 (E_RNA) where: Base-Base interactions energy: -496.215 where: short stacking energy: -208.424 Base-Backbone interact. energy: 0.993 local terms energy: -221.012711 where: bonds (distance) C4'-P energy: -43.746 bonds (distance) P-C4' energy: -45.351 flat angles C4'-P-C4' energy: -51.100 flat angles P-C4'-P energy: -32.412 tors. eta vs tors. theta energy: -48.404 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -821.775336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.775336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.575336 (E_RNA) where: Base-Base interactions energy: -472.742 where: short stacking energy: -203.762 Base-Backbone interact. energy: -0.665 local terms energy: -215.168264 where: bonds (distance) C4'-P energy: -41.288 bonds (distance) P-C4' energy: -35.277 flat angles C4'-P-C4' energy: -55.070 flat angles P-C4'-P energy: -36.477 tors. eta vs tors. theta energy: -47.056 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -831.394181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.394181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.194181 (E_RNA) where: Base-Base interactions energy: -487.463 where: short stacking energy: -213.936 Base-Backbone interact. energy: 0.281 local terms energy: -211.011649 where: bonds (distance) C4'-P energy: -35.381 bonds (distance) P-C4' energy: -41.932 flat angles C4'-P-C4' energy: -39.236 flat angles P-C4'-P energy: -38.161 tors. eta vs tors. theta energy: -56.301 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -789.780700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.780700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.780700 (E_RNA) where: Base-Base interactions energy: -453.285 where: short stacking energy: -202.922 Base-Backbone interact. energy: -1.294 local terms energy: -200.201016 where: bonds (distance) C4'-P energy: -43.334 bonds (distance) P-C4' energy: -35.004 flat angles C4'-P-C4' energy: -45.902 flat angles P-C4'-P energy: -24.354 tors. eta vs tors. theta energy: -51.608 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -748.941268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.941268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.141268 (E_RNA) where: Base-Base interactions energy: -423.403 where: short stacking energy: -179.386 Base-Backbone interact. energy: 1.066 local terms energy: -189.804144 where: bonds (distance) C4'-P energy: -31.026 bonds (distance) P-C4' energy: -48.510 flat angles C4'-P-C4' energy: -46.068 flat angles P-C4'-P energy: -28.884 tors. eta vs tors. theta energy: -35.316 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -1116.488386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.488386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.488386 (E_RNA) where: Base-Base interactions energy: -690.398 where: short stacking energy: -281.531 Base-Backbone interact. energy: -0.499 local terms energy: -290.591028 where: bonds (distance) C4'-P energy: -53.818 bonds (distance) P-C4' energy: -48.771 flat angles C4'-P-C4' energy: -62.004 flat angles P-C4'-P energy: -44.566 tors. eta vs tors. theta energy: -81.432 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -1086.010462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.010462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.010462 (E_RNA) where: Base-Base interactions energy: -657.869 where: short stacking energy: -294.558 Base-Backbone interact. energy: -0.017 local terms energy: -293.124065 where: bonds (distance) C4'-P energy: -43.654 bonds (distance) P-C4' energy: -52.836 flat angles C4'-P-C4' energy: -61.663 flat angles P-C4'-P energy: -45.378 tors. eta vs tors. theta energy: -89.594 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -1058.502101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.502101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.302101 (E_RNA) where: Base-Base interactions energy: -652.043 where: short stacking energy: -276.041 Base-Backbone interact. energy: -0.319 local terms energy: -272.940860 where: bonds (distance) C4'-P energy: -50.491 bonds (distance) P-C4' energy: -48.319 flat angles C4'-P-C4' energy: -52.115 flat angles P-C4'-P energy: -41.355 tors. eta vs tors. theta energy: -80.661 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -1022.572687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.572687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.572687 (E_RNA) where: Base-Base interactions energy: -613.891 where: short stacking energy: -262.912 Base-Backbone interact. energy: -0.862 local terms energy: -272.819568 where: bonds (distance) C4'-P energy: -55.928 bonds (distance) P-C4' energy: -47.371 flat angles C4'-P-C4' energy: -54.551 flat angles P-C4'-P energy: -46.450 tors. eta vs tors. theta energy: -68.519 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -984.839311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.839311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.439311 (E_RNA) where: Base-Base interactions energy: -591.924 where: short stacking energy: -244.467 Base-Backbone interact. energy: -1.907 local terms energy: -259.608360 where: bonds (distance) C4'-P energy: -52.788 bonds (distance) P-C4' energy: -54.785 flat angles C4'-P-C4' energy: -41.930 flat angles P-C4'-P energy: -41.380 tors. eta vs tors. theta energy: -68.725 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -867.967126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.967126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.967126 (E_RNA) where: Base-Base interactions energy: -487.576 where: short stacking energy: -211.873 Base-Backbone interact. energy: -1.271 local terms energy: -244.120303 where: bonds (distance) C4'-P energy: -41.893 bonds (distance) P-C4' energy: -53.973 flat angles C4'-P-C4' energy: -50.004 flat angles P-C4'-P energy: -41.524 tors. eta vs tors. theta energy: -56.727 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -831.749525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.749525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.949525 (E_RNA) where: Base-Base interactions energy: -464.069 where: short stacking energy: -197.882 Base-Backbone interact. energy: -1.376 local terms energy: -229.505014 where: bonds (distance) C4'-P energy: -37.755 bonds (distance) P-C4' energy: -44.027 flat angles C4'-P-C4' energy: -54.324 flat angles P-C4'-P energy: -34.708 tors. eta vs tors. theta energy: -58.690 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -841.790076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.790076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.590076 (E_RNA) where: Base-Base interactions energy: -506.348 where: short stacking energy: -211.454 Base-Backbone interact. energy: -0.613 local terms energy: -201.628159 where: bonds (distance) C4'-P energy: -43.219 bonds (distance) P-C4' energy: -40.286 flat angles C4'-P-C4' energy: -48.088 flat angles P-C4'-P energy: -16.719 tors. eta vs tors. theta energy: -53.316 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -789.419388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.419388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.019388 (E_RNA) where: Base-Base interactions energy: -438.488 where: short stacking energy: -190.292 Base-Backbone interact. energy: 0.237 local terms energy: -219.768485 where: bonds (distance) C4'-P energy: -51.376 bonds (distance) P-C4' energy: -36.858 flat angles C4'-P-C4' energy: -48.369 flat angles P-C4'-P energy: -35.445 tors. eta vs tors. theta energy: -47.720 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -767.941776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.941776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.341776 (E_RNA) where: Base-Base interactions energy: -429.562 where: short stacking energy: -180.199 Base-Backbone interact. energy: -1.615 local terms energy: -207.164310 where: bonds (distance) C4'-P energy: -45.902 bonds (distance) P-C4' energy: -37.938 flat angles C4'-P-C4' energy: -43.129 flat angles P-C4'-P energy: -31.122 tors. eta vs tors. theta energy: -49.073 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -1116.177929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.177929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.177929 (E_RNA) where: Base-Base interactions energy: -691.716 where: short stacking energy: -283.277 Base-Backbone interact. energy: -0.071 local terms energy: -289.390738 where: bonds (distance) C4'-P energy: -50.620 bonds (distance) P-C4' energy: -55.662 flat angles C4'-P-C4' energy: -64.123 flat angles P-C4'-P energy: -41.225 tors. eta vs tors. theta energy: -77.761 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -1070.191040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.191040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.391041 (E_RNA) where: Base-Base interactions energy: -643.637 where: short stacking energy: -277.961 Base-Backbone interact. energy: -0.290 local terms energy: -289.464075 where: bonds (distance) C4'-P energy: -47.852 bonds (distance) P-C4' energy: -52.998 flat angles C4'-P-C4' energy: -56.497 flat angles P-C4'-P energy: -43.504 tors. eta vs tors. theta energy: -88.612 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -1048.794838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.794838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.994838 (E_RNA) where: Base-Base interactions energy: -647.248 where: short stacking energy: -268.660 Base-Backbone interact. energy: -0.635 local terms energy: -264.111776 where: bonds (distance) C4'-P energy: -48.904 bonds (distance) P-C4' energy: -36.573 flat angles C4'-P-C4' energy: -58.137 flat angles P-C4'-P energy: -43.831 tors. eta vs tors. theta energy: -76.667 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -1011.665499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.665499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.665499 (E_RNA) where: Base-Base interactions energy: -621.622 where: short stacking energy: -266.766 Base-Backbone interact. energy: 0.740 local terms energy: -255.783684 where: bonds (distance) C4'-P energy: -48.572 bonds (distance) P-C4' energy: -53.552 flat angles C4'-P-C4' energy: -47.069 flat angles P-C4'-P energy: -32.930 tors. eta vs tors. theta energy: -73.660 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -962.002767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.002767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.802767 (E_RNA) where: Base-Base interactions energy: -582.896 where: short stacking energy: -231.170 Base-Backbone interact. energy: -0.074 local terms energy: -245.832188 where: bonds (distance) C4'-P energy: -40.549 bonds (distance) P-C4' energy: -54.444 flat angles C4'-P-C4' energy: -45.969 flat angles P-C4'-P energy: -36.237 tors. eta vs tors. theta energy: -68.633 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -864.437515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.437515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.637515 (E_RNA) where: Base-Base interactions energy: -510.129 where: short stacking energy: -225.593 Base-Backbone interact. energy: -0.933 local terms energy: -216.575847 where: bonds (distance) C4'-P energy: -37.819 bonds (distance) P-C4' energy: -37.592 flat angles C4'-P-C4' energy: -46.358 flat angles P-C4'-P energy: -36.101 tors. eta vs tors. theta energy: -58.705 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -846.415421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.415421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.015421 (E_RNA) where: Base-Base interactions energy: -491.400 where: short stacking energy: -210.242 Base-Backbone interact. energy: 2.916 local terms energy: -226.531126 where: bonds (distance) C4'-P energy: -44.722 bonds (distance) P-C4' energy: -43.474 flat angles C4'-P-C4' energy: -59.748 flat angles P-C4'-P energy: -31.666 tors. eta vs tors. theta energy: -46.921 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -811.301373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.301373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.101373 (E_RNA) where: Base-Base interactions energy: -469.352 where: short stacking energy: -194.990 Base-Backbone interact. energy: 1.005 local terms energy: -209.754221 where: bonds (distance) C4'-P energy: -39.816 bonds (distance) P-C4' energy: -43.164 flat angles C4'-P-C4' energy: -46.352 flat angles P-C4'-P energy: -30.109 tors. eta vs tors. theta energy: -50.312 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -787.471565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.471565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.071565 (E_RNA) where: Base-Base interactions energy: -470.890 where: short stacking energy: -197.346 Base-Backbone interact. energy: -0.704 local terms energy: -184.478359 where: bonds (distance) C4'-P energy: -35.686 bonds (distance) P-C4' energy: -43.120 flat angles C4'-P-C4' energy: -43.674 flat angles P-C4'-P energy: -14.574 tors. eta vs tors. theta energy: -47.424 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -771.882194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.882194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.882194 (E_RNA) where: Base-Base interactions energy: -437.761 where: short stacking energy: -161.330 Base-Backbone interact. energy: 0.920 local terms energy: -200.041125 where: bonds (distance) C4'-P energy: -45.142 bonds (distance) P-C4' energy: -38.610 flat angles C4'-P-C4' energy: -43.055 flat angles P-C4'-P energy: -32.940 tors. eta vs tors. theta energy: -40.294 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -1090.671454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.671454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.871455 (E_RNA) where: Base-Base interactions energy: -665.974 where: short stacking energy: -275.121 Base-Backbone interact. energy: -0.700 local terms energy: -287.197730 where: bonds (distance) C4'-P energy: -51.687 bonds (distance) P-C4' energy: -55.205 flat angles C4'-P-C4' energy: -57.992 flat angles P-C4'-P energy: -43.678 tors. eta vs tors. theta energy: -78.636 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -1054.881988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.881988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.081988 (E_RNA) where: Base-Base interactions energy: -633.653 where: short stacking energy: -261.995 Base-Backbone interact. energy: -0.273 local terms energy: -284.155869 where: bonds (distance) C4'-P energy: -51.914 bonds (distance) P-C4' energy: -55.155 flat angles C4'-P-C4' energy: -56.488 flat angles P-C4'-P energy: -45.887 tors. eta vs tors. theta energy: -74.712 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -1076.684274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.684274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.884274 (E_RNA) where: Base-Base interactions energy: -657.769 where: short stacking energy: -294.096 Base-Backbone interact. energy: -0.040 local terms energy: -282.075400 where: bonds (distance) C4'-P energy: -50.047 bonds (distance) P-C4' energy: -46.779 flat angles C4'-P-C4' energy: -55.522 flat angles P-C4'-P energy: -39.287 tors. eta vs tors. theta energy: -90.441 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -1026.652369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.652369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.852369 (E_RNA) where: Base-Base interactions energy: -632.019 where: short stacking energy: -262.207 Base-Backbone interact. energy: -0.018 local terms energy: -257.815004 where: bonds (distance) C4'-P energy: -38.325 bonds (distance) P-C4' energy: -57.924 flat angles C4'-P-C4' energy: -55.701 flat angles P-C4'-P energy: -37.065 tors. eta vs tors. theta energy: -68.800 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -976.801944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.801944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.001944 (E_RNA) where: Base-Base interactions energy: -570.096 where: short stacking energy: -232.772 Base-Backbone interact. energy: -0.288 local terms energy: -269.618736 where: bonds (distance) C4'-P energy: -51.109 bonds (distance) P-C4' energy: -56.784 flat angles C4'-P-C4' energy: -54.310 flat angles P-C4'-P energy: -41.384 tors. eta vs tors. theta energy: -66.031 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -861.869090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.869090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.469090 (E_RNA) where: Base-Base interactions energy: -493.913 where: short stacking energy: -224.726 Base-Backbone interact. energy: -0.018 local terms energy: -236.538331 where: bonds (distance) C4'-P energy: -39.862 bonds (distance) P-C4' energy: -43.898 flat angles C4'-P-C4' energy: -55.700 flat angles P-C4'-P energy: -32.884 tors. eta vs tors. theta energy: -64.194 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -838.664694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.664694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.064694 (E_RNA) where: Base-Base interactions energy: -476.096 where: short stacking energy: -204.771 Base-Backbone interact. energy: -1.815 local terms energy: -231.153868 where: bonds (distance) C4'-P energy: -42.064 bonds (distance) P-C4' energy: -41.447 flat angles C4'-P-C4' energy: -44.343 flat angles P-C4'-P energy: -40.094 tors. eta vs tors. theta energy: -63.206 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -824.502124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.502124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.502124 (E_RNA) where: Base-Base interactions energy: -466.294 where: short stacking energy: -200.799 Base-Backbone interact. energy: 0.145 local terms energy: -223.353497 where: bonds (distance) C4'-P energy: -52.340 bonds (distance) P-C4' energy: -38.988 flat angles C4'-P-C4' energy: -48.216 flat angles P-C4'-P energy: -30.018 tors. eta vs tors. theta energy: -53.792 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -791.475737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.475737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.275737 (E_RNA) where: Base-Base interactions energy: -449.830 where: short stacking energy: -203.817 Base-Backbone interact. energy: -0.920 local terms energy: -207.525261 where: bonds (distance) C4'-P energy: -45.578 bonds (distance) P-C4' energy: -46.121 flat angles C4'-P-C4' energy: -34.049 flat angles P-C4'-P energy: -24.330 tors. eta vs tors. theta energy: -57.448 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -778.649550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.649550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.249550 (E_RNA) where: Base-Base interactions energy: -435.631 where: short stacking energy: -174.565 Base-Backbone interact. energy: -1.287 local terms energy: -210.331234 where: bonds (distance) C4'-P energy: -32.512 bonds (distance) P-C4' energy: -44.734 flat angles C4'-P-C4' energy: -58.278 flat angles P-C4'-P energy: -35.965 tors. eta vs tors. theta energy: -38.842 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -1084.445134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.445134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.445134 (E_RNA) where: Base-Base interactions energy: -670.676 where: short stacking energy: -268.643 Base-Backbone interact. energy: -0.272 local terms energy: -278.497252 where: bonds (distance) C4'-P energy: -53.842 bonds (distance) P-C4' energy: -47.694 flat angles C4'-P-C4' energy: -60.833 flat angles P-C4'-P energy: -41.192 tors. eta vs tors. theta energy: -74.936 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -1095.587522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.587522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.387522 (E_RNA) where: Base-Base interactions energy: -663.473 where: short stacking energy: -286.161 Base-Backbone interact. energy: -0.235 local terms energy: -298.680183 where: bonds (distance) C4'-P energy: -55.764 bonds (distance) P-C4' energy: -49.895 flat angles C4'-P-C4' energy: -61.928 flat angles P-C4'-P energy: -46.352 tors. eta vs tors. theta energy: -84.742 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -1065.846391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.846391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.046391 (E_RNA) where: Base-Base interactions energy: -647.685 where: short stacking energy: -290.826 Base-Backbone interact. energy: -0.760 local terms energy: -280.600884 where: bonds (distance) C4'-P energy: -45.879 bonds (distance) P-C4' energy: -54.237 flat angles C4'-P-C4' energy: -56.508 flat angles P-C4'-P energy: -34.178 tors. eta vs tors. theta energy: -89.798 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -1030.130601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.130601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.330601 (E_RNA) where: Base-Base interactions energy: -630.785 where: short stacking energy: -261.667 Base-Backbone interact. energy: 0.396 local terms energy: -262.941314 where: bonds (distance) C4'-P energy: -44.976 bonds (distance) P-C4' energy: -51.874 flat angles C4'-P-C4' energy: -57.310 flat angles P-C4'-P energy: -28.537 tors. eta vs tors. theta energy: -80.243 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -1007.602967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.602967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.602967 (E_RNA) where: Base-Base interactions energy: -609.021 where: short stacking energy: -256.284 Base-Backbone interact. energy: 0.109 local terms energy: -263.691314 where: bonds (distance) C4'-P energy: -46.120 bonds (distance) P-C4' energy: -41.984 flat angles C4'-P-C4' energy: -55.732 flat angles P-C4'-P energy: -46.695 tors. eta vs tors. theta energy: -73.160 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -848.690669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.690669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.890669 (E_RNA) where: Base-Base interactions energy: -487.336 where: short stacking energy: -208.494 Base-Backbone interact. energy: -0.447 local terms energy: -224.108154 where: bonds (distance) C4'-P energy: -45.257 bonds (distance) P-C4' energy: -47.596 flat angles C4'-P-C4' energy: -52.233 flat angles P-C4'-P energy: -32.499 tors. eta vs tors. theta energy: -46.524 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -869.841505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.841505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.441505 (E_RNA) where: Base-Base interactions energy: -492.372 where: short stacking energy: -230.934 Base-Backbone interact. energy: -0.923 local terms energy: -245.145800 where: bonds (distance) C4'-P energy: -44.047 bonds (distance) P-C4' energy: -43.700 flat angles C4'-P-C4' energy: -56.453 flat angles P-C4'-P energy: -34.129 tors. eta vs tors. theta energy: -66.816 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -818.816882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.816882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.416882 (E_RNA) where: Base-Base interactions energy: -464.423 where: short stacking energy: -198.375 Base-Backbone interact. energy: -0.964 local terms energy: -222.029965 where: bonds (distance) C4'-P energy: -44.624 bonds (distance) P-C4' energy: -48.954 flat angles C4'-P-C4' energy: -42.539 flat angles P-C4'-P energy: -30.206 tors. eta vs tors. theta energy: -55.707 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -806.085400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.085400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.285400 (E_RNA) where: Base-Base interactions energy: -477.134 where: short stacking energy: -203.759 Base-Backbone interact. energy: -1.274 local terms energy: -199.877254 where: bonds (distance) C4'-P energy: -30.496 bonds (distance) P-C4' energy: -42.667 flat angles C4'-P-C4' energy: -48.213 flat angles P-C4'-P energy: -30.324 tors. eta vs tors. theta energy: -48.178 Dist. restrs. and SS energy: -127.800 (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: 408 Temperature: 1.350000 Total energy: -762.590730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.590730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.390730 (E_RNA) where: Base-Base interactions energy: -421.584 where: short stacking energy: -165.084 Base-Backbone interact. energy: -0.332 local terms energy: -207.474728 where: bonds (distance) C4'-P energy: -47.892 bonds (distance) P-C4' energy: -46.656 flat angles C4'-P-C4' energy: -38.061 flat angles P-C4'-P energy: -33.330 tors. eta vs tors. theta energy: -41.536 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -1095.611739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.611739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.411739 (E_RNA) where: Base-Base interactions energy: -667.473 where: short stacking energy: -288.759 Base-Backbone interact. energy: 0.329 local terms energy: -295.267558 where: bonds (distance) C4'-P energy: -54.538 bonds (distance) P-C4' energy: -56.294 flat angles C4'-P-C4' energy: -62.372 flat angles P-C4'-P energy: -43.640 tors. eta vs tors. theta energy: -78.424 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -1066.090364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.090364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.290364 (E_RNA) where: Base-Base interactions energy: -642.426 where: short stacking energy: -283.244 Base-Backbone interact. energy: -0.277 local terms energy: -286.586582 where: bonds (distance) C4'-P energy: -49.161 bonds (distance) P-C4' energy: -52.785 flat angles C4'-P-C4' energy: -61.622 flat angles P-C4'-P energy: -40.745 tors. eta vs tors. theta energy: -82.273 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -1057.482420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.482420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.682420 (E_RNA) where: Base-Base interactions energy: -634.576 where: short stacking energy: -279.587 Base-Backbone interact. energy: 0.411 local terms energy: -286.517267 where: bonds (distance) C4'-P energy: -50.466 bonds (distance) P-C4' energy: -59.248 flat angles C4'-P-C4' energy: -59.172 flat angles P-C4'-P energy: -34.587 tors. eta vs tors. theta energy: -83.045 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -1020.681514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.681514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.281514 (E_RNA) where: Base-Base interactions energy: -621.039 where: short stacking energy: -258.340 Base-Backbone interact. energy: -0.847 local terms energy: -267.395464 where: bonds (distance) C4'-P energy: -43.348 bonds (distance) P-C4' energy: -42.732 flat angles C4'-P-C4' energy: -59.383 flat angles P-C4'-P energy: -44.155 tors. eta vs tors. theta energy: -77.777 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -996.013983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.013983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.213983 (E_RNA) where: Base-Base interactions energy: -599.695 where: short stacking energy: -249.379 Base-Backbone interact. energy: -0.564 local terms energy: -258.955107 where: bonds (distance) C4'-P energy: -44.342 bonds (distance) P-C4' energy: -48.748 flat angles C4'-P-C4' energy: -59.210 flat angles P-C4'-P energy: -34.326 tors. eta vs tors. theta energy: -72.329 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -860.505655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.505655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.105655 (E_RNA) where: Base-Base interactions energy: -497.563 where: short stacking energy: -214.678 Base-Backbone interact. energy: -1.706 local terms energy: -229.836430 where: bonds (distance) C4'-P energy: -40.892 bonds (distance) P-C4' energy: -38.599 flat angles C4'-P-C4' energy: -53.886 flat angles P-C4'-P energy: -37.331 tors. eta vs tors. theta energy: -59.127 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -838.587036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.587036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.587036 (E_RNA) where: Base-Base interactions energy: -490.194 where: short stacking energy: -204.543 Base-Backbone interact. energy: -1.149 local terms energy: -212.244796 where: bonds (distance) C4'-P energy: -46.151 bonds (distance) P-C4' energy: -43.095 flat angles C4'-P-C4' energy: -43.602 flat angles P-C4'-P energy: -32.999 tors. eta vs tors. theta energy: -46.398 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -839.640113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.640113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.840113 (E_RNA) where: Base-Base interactions energy: -480.676 where: short stacking energy: -216.365 Base-Backbone interact. energy: -1.069 local terms energy: -230.094695 where: bonds (distance) C4'-P energy: -34.217 bonds (distance) P-C4' energy: -54.860 flat angles C4'-P-C4' energy: -44.497 flat angles P-C4'-P energy: -32.838 tors. eta vs tors. theta energy: -63.683 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -812.167336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.167336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.167336 (E_RNA) where: Base-Base interactions energy: -461.018 where: short stacking energy: -190.339 Base-Backbone interact. energy: 2.906 local terms energy: -219.054749 where: bonds (distance) C4'-P energy: -43.887 bonds (distance) P-C4' energy: -42.117 flat angles C4'-P-C4' energy: -49.897 flat angles P-C4'-P energy: -34.091 tors. eta vs tors. theta energy: -49.064 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -756.676408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.676408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.476408 (E_RNA) where: Base-Base interactions energy: -415.246 where: short stacking energy: -171.383 Base-Backbone interact. energy: -0.536 local terms energy: -207.694344 where: bonds (distance) C4'-P energy: -46.825 bonds (distance) P-C4' energy: -41.064 flat angles C4'-P-C4' energy: -47.437 flat angles P-C4'-P energy: -38.528 tors. eta vs tors. theta energy: -33.840 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -1085.333596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.333596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.133596 (E_RNA) where: Base-Base interactions energy: -660.008 where: short stacking energy: -291.261 Base-Backbone interact. energy: 0.730 local terms energy: -292.854821 where: bonds (distance) C4'-P energy: -47.061 bonds (distance) P-C4' energy: -58.557 flat angles C4'-P-C4' energy: -61.265 flat angles P-C4'-P energy: -41.441 tors. eta vs tors. theta energy: -84.532 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -1085.170989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.170989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.370989 (E_RNA) where: Base-Base interactions energy: -660.383 where: short stacking energy: -281.852 Base-Backbone interact. energy: -0.330 local terms energy: -287.658057 where: bonds (distance) C4'-P energy: -56.969 bonds (distance) P-C4' energy: -53.398 flat angles C4'-P-C4' energy: -55.639 flat angles P-C4'-P energy: -39.502 tors. eta vs tors. theta energy: -82.150 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -1035.948440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.948440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.148440 (E_RNA) where: Base-Base interactions energy: -628.519 where: short stacking energy: -269.107 Base-Backbone interact. energy: -0.485 local terms energy: -270.144873 where: bonds (distance) C4'-P energy: -47.554 bonds (distance) P-C4' energy: -54.602 flat angles C4'-P-C4' energy: -48.414 flat angles P-C4'-P energy: -43.292 tors. eta vs tors. theta energy: -76.283 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -1046.707661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.707661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.707661 (E_RNA) where: Base-Base interactions energy: -633.732 where: short stacking energy: -271.042 Base-Backbone interact. energy: -1.165 local terms energy: -276.810141 where: bonds (distance) C4'-P energy: -48.929 bonds (distance) P-C4' energy: -56.060 flat angles C4'-P-C4' energy: -58.480 flat angles P-C4'-P energy: -35.568 tors. eta vs tors. theta energy: -77.772 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -1004.451497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.451497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.651497 (E_RNA) where: Base-Base interactions energy: -608.856 where: short stacking energy: -244.204 Base-Backbone interact. energy: -0.614 local terms energy: -258.181731 where: bonds (distance) C4'-P energy: -35.930 bonds (distance) P-C4' energy: -53.720 flat angles C4'-P-C4' energy: -55.632 flat angles P-C4'-P energy: -38.498 tors. eta vs tors. theta energy: -74.401 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -880.309756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.309756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.309756 (E_RNA) where: Base-Base interactions energy: -515.589 where: short stacking energy: -214.236 Base-Backbone interact. energy: -0.627 local terms energy: -229.093417 where: bonds (distance) C4'-P energy: -50.194 bonds (distance) P-C4' energy: -46.237 flat angles C4'-P-C4' energy: -40.995 flat angles P-C4'-P energy: -35.644 tors. eta vs tors. theta energy: -56.023 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -891.695788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.695788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.695788 (E_RNA) where: Base-Base interactions energy: -510.721 where: short stacking energy: -231.356 Base-Backbone interact. energy: -1.337 local terms energy: -244.637286 where: bonds (distance) C4'-P energy: -44.132 bonds (distance) P-C4' energy: -43.990 flat angles C4'-P-C4' energy: -51.876 flat angles P-C4'-P energy: -39.470 tors. eta vs tors. theta energy: -65.169 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -837.902295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.902295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.702295 (E_RNA) where: Base-Base interactions energy: -476.878 where: short stacking energy: -197.365 Base-Backbone interact. energy: -1.042 local terms energy: -226.782179 where: bonds (distance) C4'-P energy: -46.556 bonds (distance) P-C4' energy: -47.607 flat angles C4'-P-C4' energy: -49.698 flat angles P-C4'-P energy: -37.664 tors. eta vs tors. theta energy: -45.257 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -805.247266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.247266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.447266 (E_RNA) where: Base-Base interactions energy: -472.335 where: short stacking energy: -217.294 Base-Backbone interact. energy: -0.825 local terms energy: -204.287291 where: bonds (distance) C4'-P energy: -38.099 bonds (distance) P-C4' energy: -26.550 flat angles C4'-P-C4' energy: -50.585 flat angles P-C4'-P energy: -31.117 tors. eta vs tors. theta energy: -57.936 Dist. restrs. and SS energy: -127.800 (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: 410 Temperature: 1.350000 Total energy: -778.802327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.802327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.802327 (E_RNA) where: Base-Base interactions energy: -453.931 where: short stacking energy: -198.281 Base-Backbone interact. energy: -0.210 local terms energy: -189.661039 where: bonds (distance) C4'-P energy: -34.838 bonds (distance) P-C4' energy: -40.173 flat angles C4'-P-C4' energy: -37.776 flat angles P-C4'-P energy: -23.345 tors. eta vs tors. theta energy: -53.530 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -1086.358721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.358721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.358721 (E_RNA) where: Base-Base interactions energy: -654.085 where: short stacking energy: -282.025 Base-Backbone interact. energy: -0.829 local terms energy: -296.445124 where: bonds (distance) C4'-P energy: -46.750 bonds (distance) P-C4' energy: -56.826 flat angles C4'-P-C4' energy: -62.663 flat angles P-C4'-P energy: -45.366 tors. eta vs tors. theta energy: -84.840 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -1059.253687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.253687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.453687 (E_RNA) where: Base-Base interactions energy: -653.724 where: short stacking energy: -282.554 Base-Backbone interact. energy: 0.804 local terms energy: -269.533398 where: bonds (distance) C4'-P energy: -51.867 bonds (distance) P-C4' energy: -44.927 flat angles C4'-P-C4' energy: -56.151 flat angles P-C4'-P energy: -35.148 tors. eta vs tors. theta energy: -81.440 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -1050.845992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.845992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.845992 (E_RNA) where: Base-Base interactions energy: -640.063 where: short stacking energy: -266.184 Base-Backbone interact. energy: -0.369 local terms energy: -275.413572 where: bonds (distance) C4'-P energy: -56.167 bonds (distance) P-C4' energy: -51.921 flat angles C4'-P-C4' energy: -53.588 flat angles P-C4'-P energy: -36.365 tors. eta vs tors. theta energy: -77.372 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -1032.815702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.815702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.615702 (E_RNA) where: Base-Base interactions energy: -623.560 where: short stacking energy: -268.448 Base-Backbone interact. energy: -0.142 local terms energy: -275.914182 where: bonds (distance) C4'-P energy: -48.604 bonds (distance) P-C4' energy: -46.236 flat angles C4'-P-C4' energy: -53.771 flat angles P-C4'-P energy: -48.346 tors. eta vs tors. theta energy: -78.957 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -1003.744587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.744587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.744587 (E_RNA) where: Base-Base interactions energy: -615.445 where: short stacking energy: -260.242 Base-Backbone interact. energy: -0.043 local terms energy: -253.256078 where: bonds (distance) C4'-P energy: -45.754 bonds (distance) P-C4' energy: -44.154 flat angles C4'-P-C4' energy: -52.904 flat angles P-C4'-P energy: -32.677 tors. eta vs tors. theta energy: -77.766 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -874.108707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.108707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.908707 (E_RNA) where: Base-Base interactions energy: -500.113 where: short stacking energy: -214.021 Base-Backbone interact. energy: -0.127 local terms energy: -240.669545 where: bonds (distance) C4'-P energy: -39.677 bonds (distance) P-C4' energy: -42.898 flat angles C4'-P-C4' energy: -51.522 flat angles P-C4'-P energy: -41.085 tors. eta vs tors. theta energy: -65.486 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -864.775574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.775574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.775574 (E_RNA) where: Base-Base interactions energy: -500.728 where: short stacking energy: -209.485 Base-Backbone interact. energy: -1.625 local terms energy: -227.423258 where: bonds (distance) C4'-P energy: -44.745 bonds (distance) P-C4' energy: -50.533 flat angles C4'-P-C4' energy: -53.865 flat angles P-C4'-P energy: -29.112 tors. eta vs tors. theta energy: -49.168 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -819.711403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.711403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.311403 (E_RNA) where: Base-Base interactions energy: -478.333 where: short stacking energy: -196.713 Base-Backbone interact. energy: -0.810 local terms energy: -209.168683 where: bonds (distance) C4'-P energy: -54.204 bonds (distance) P-C4' energy: -35.377 flat angles C4'-P-C4' energy: -38.278 flat angles P-C4'-P energy: -19.838 tors. eta vs tors. theta energy: -61.471 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -831.574925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.574925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.374925 (E_RNA) where: Base-Base interactions energy: -490.578 where: short stacking energy: -205.677 Base-Backbone interact. energy: -0.927 local terms energy: -206.870283 where: bonds (distance) C4'-P energy: -30.054 bonds (distance) P-C4' energy: -43.492 flat angles C4'-P-C4' energy: -55.675 flat angles P-C4'-P energy: -29.697 tors. eta vs tors. theta energy: -47.951 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -765.273161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.273161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.073161 (E_RNA) where: Base-Base interactions energy: -430.453 where: short stacking energy: -180.646 Base-Backbone interact. energy: 0.432 local terms energy: -202.052318 where: bonds (distance) C4'-P energy: -44.204 bonds (distance) P-C4' energy: -36.494 flat angles C4'-P-C4' energy: -44.665 flat angles P-C4'-P energy: -29.797 tors. eta vs tors. theta energy: -46.892 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -1081.971272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.971272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.171272 (E_RNA) where: Base-Base interactions energy: -658.581 where: short stacking energy: -289.341 Base-Backbone interact. energy: 2.177 local terms energy: -288.767226 where: bonds (distance) C4'-P energy: -46.098 bonds (distance) P-C4' energy: -56.148 flat angles C4'-P-C4' energy: -54.559 flat angles P-C4'-P energy: -41.042 tors. eta vs tors. theta energy: -90.919 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -1044.939229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.939229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.139229 (E_RNA) where: Base-Base interactions energy: -638.627 where: short stacking energy: -269.152 Base-Backbone interact. energy: 1.196 local terms energy: -270.708433 where: bonds (distance) C4'-P energy: -56.537 bonds (distance) P-C4' energy: -45.064 flat angles C4'-P-C4' energy: -61.312 flat angles P-C4'-P energy: -33.880 tors. eta vs tors. theta energy: -73.915 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -1052.764158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.764158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.764158 (E_RNA) where: Base-Base interactions energy: -635.296 where: short stacking energy: -279.595 Base-Backbone interact. energy: -0.780 local terms energy: -281.687206 where: bonds (distance) C4'-P energy: -49.204 bonds (distance) P-C4' energy: -53.485 flat angles C4'-P-C4' energy: -59.457 flat angles P-C4'-P energy: -39.689 tors. eta vs tors. theta energy: -79.852 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -1045.887723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.887723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.087723 (E_RNA) where: Base-Base interactions energy: -640.604 where: short stacking energy: -278.681 Base-Backbone interact. energy: -0.084 local terms energy: -268.399649 where: bonds (distance) C4'-P energy: -39.208 bonds (distance) P-C4' energy: -51.174 flat angles C4'-P-C4' energy: -64.989 flat angles P-C4'-P energy: -32.347 tors. eta vs tors. theta energy: -80.682 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -1014.852246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.852246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.652246 (E_RNA) where: Base-Base interactions energy: -607.187 where: short stacking energy: -261.101 Base-Backbone interact. energy: -0.395 local terms energy: -274.070422 where: bonds (distance) C4'-P energy: -43.895 bonds (distance) P-C4' energy: -51.918 flat angles C4'-P-C4' energy: -59.139 flat angles P-C4'-P energy: -38.379 tors. eta vs tors. theta energy: -80.739 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -885.097173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.097173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.297173 (E_RNA) where: Base-Base interactions energy: -524.789 where: short stacking energy: -230.192 Base-Backbone interact. energy: -0.649 local terms energy: -222.859226 where: bonds (distance) C4'-P energy: -38.230 bonds (distance) P-C4' energy: -48.076 flat angles C4'-P-C4' energy: -49.445 flat angles P-C4'-P energy: -29.186 tors. eta vs tors. theta energy: -57.922 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -842.725083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.725083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.925083 (E_RNA) where: Base-Base interactions energy: -480.102 where: short stacking energy: -193.115 Base-Backbone interact. energy: -0.471 local terms energy: -225.352174 where: bonds (distance) C4'-P energy: -40.256 bonds (distance) P-C4' energy: -41.387 flat angles C4'-P-C4' energy: -54.342 flat angles P-C4'-P energy: -36.523 tors. eta vs tors. theta energy: -52.844 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -838.910575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.910575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.910575 (E_RNA) where: Base-Base interactions energy: -491.816 where: short stacking energy: -208.467 Base-Backbone interact. energy: 2.568 local terms energy: -214.662013 where: bonds (distance) C4'-P energy: -42.007 bonds (distance) P-C4' energy: -44.450 flat angles C4'-P-C4' energy: -39.146 flat angles P-C4'-P energy: -32.812 tors. eta vs tors. theta energy: -56.247 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -837.216536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.216536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.416536 (E_RNA) where: Base-Base interactions energy: -493.856 where: short stacking energy: -194.820 Base-Backbone interact. energy: 1.255 local terms energy: -216.815359 where: bonds (distance) C4'-P energy: -35.015 bonds (distance) P-C4' energy: -44.255 flat angles C4'-P-C4' energy: -44.179 flat angles P-C4'-P energy: -40.092 tors. eta vs tors. theta energy: -53.274 Dist. restrs. and SS energy: -127.800 (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: 412 Temperature: 1.350000 Total energy: -757.718951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.718951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.718951 (E_RNA) where: Base-Base interactions energy: -421.911 where: short stacking energy: -166.533 Base-Backbone interact. energy: 0.311 local terms energy: -210.119021 where: bonds (distance) C4'-P energy: -40.019 bonds (distance) P-C4' energy: -45.522 flat angles C4'-P-C4' energy: -43.664 flat angles P-C4'-P energy: -35.812 tors. eta vs tors. theta energy: -45.103 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -1082.601194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.601194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.601194 (E_RNA) where: Base-Base interactions energy: -661.344 where: short stacking energy: -283.990 Base-Backbone interact. energy: -1.871 local terms energy: -284.386798 where: bonds (distance) C4'-P energy: -57.081 bonds (distance) P-C4' energy: -45.370 flat angles C4'-P-C4' energy: -59.884 flat angles P-C4'-P energy: -42.675 tors. eta vs tors. theta energy: -79.376 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -1074.123717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.123717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.123717 (E_RNA) where: Base-Base interactions energy: -659.885 where: short stacking energy: -275.078 Base-Backbone interact. energy: 0.945 local terms energy: -280.183444 where: bonds (distance) C4'-P energy: -45.060 bonds (distance) P-C4' energy: -52.429 flat angles C4'-P-C4' energy: -60.377 flat angles P-C4'-P energy: -40.227 tors. eta vs tors. theta energy: -82.090 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -1042.947841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.947841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.947841 (E_RNA) where: Base-Base interactions energy: -656.686 where: short stacking energy: -270.918 Base-Backbone interact. energy: 0.169 local terms energy: -251.431283 where: bonds (distance) C4'-P energy: -47.014 bonds (distance) P-C4' energy: -40.697 flat angles C4'-P-C4' energy: -58.325 flat angles P-C4'-P energy: -34.288 tors. eta vs tors. theta energy: -71.106 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -1029.181842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.181842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.381842 (E_RNA) where: Base-Base interactions energy: -627.879 where: short stacking energy: -262.795 Base-Backbone interact. energy: -0.199 local terms energy: -264.303895 where: bonds (distance) C4'-P energy: -52.341 bonds (distance) P-C4' energy: -42.786 flat angles C4'-P-C4' energy: -52.289 flat angles P-C4'-P energy: -42.959 tors. eta vs tors. theta energy: -73.930 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -1017.060645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.060645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.860645 (E_RNA) where: Base-Base interactions energy: -639.375 where: short stacking energy: -281.771 Base-Backbone interact. energy: -0.132 local terms energy: -244.353565 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -30.250 flat angles C4'-P-C4' energy: -54.902 flat angles P-C4'-P energy: -38.091 tors. eta vs tors. theta energy: -82.249 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -887.936911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.936911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.936911 (E_RNA) where: Base-Base interactions energy: -501.106 where: short stacking energy: -229.985 Base-Backbone interact. energy: -0.087 local terms energy: -251.744399 where: bonds (distance) C4'-P energy: -53.438 bonds (distance) P-C4' energy: -44.660 flat angles C4'-P-C4' energy: -53.888 flat angles P-C4'-P energy: -33.525 tors. eta vs tors. theta energy: -66.233 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -842.011237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.011237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.811237 (E_RNA) where: Base-Base interactions energy: -481.135 where: short stacking energy: -203.523 Base-Backbone interact. energy: -0.634 local terms energy: -227.042290 where: bonds (distance) C4'-P energy: -46.377 bonds (distance) P-C4' energy: -51.693 flat angles C4'-P-C4' energy: -58.013 flat angles P-C4'-P energy: -21.177 tors. eta vs tors. theta energy: -49.782 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -834.758619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.758619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.358619 (E_RNA) where: Base-Base interactions energy: -502.669 where: short stacking energy: -226.875 Base-Backbone interact. energy: -0.086 local terms energy: -200.603469 where: bonds (distance) C4'-P energy: -36.079 bonds (distance) P-C4' energy: -33.730 flat angles C4'-P-C4' energy: -50.327 flat angles P-C4'-P energy: -30.080 tors. eta vs tors. theta energy: -50.388 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -824.601080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.601080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.601080 (E_RNA) where: Base-Base interactions energy: -474.136 where: short stacking energy: -199.689 Base-Backbone interact. energy: -1.227 local terms energy: -214.237489 where: bonds (distance) C4'-P energy: -38.784 bonds (distance) P-C4' energy: -45.408 flat angles C4'-P-C4' energy: -50.843 flat angles P-C4'-P energy: -23.582 tors. eta vs tors. theta energy: -55.621 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -752.411264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.411264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.011264 (E_RNA) where: Base-Base interactions energy: -428.043 where: short stacking energy: -174.366 Base-Backbone interact. energy: -1.370 local terms energy: -191.598485 where: bonds (distance) C4'-P energy: -37.226 bonds (distance) P-C4' energy: -44.667 flat angles C4'-P-C4' energy: -42.264 flat angles P-C4'-P energy: -22.991 tors. eta vs tors. theta energy: -44.451 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -1078.657197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.657197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.857197 (E_RNA) where: Base-Base interactions energy: -674.265 where: short stacking energy: -265.787 Base-Backbone interact. energy: -0.445 local terms energy: -267.146577 where: bonds (distance) C4'-P energy: -51.140 bonds (distance) P-C4' energy: -47.743 flat angles C4'-P-C4' energy: -57.931 flat angles P-C4'-P energy: -35.785 tors. eta vs tors. theta energy: -74.547 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -1065.717073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.717073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.317073 (E_RNA) where: Base-Base interactions energy: -640.806 where: short stacking energy: -270.832 Base-Backbone interact. energy: -0.527 local terms energy: -292.984439 where: bonds (distance) C4'-P energy: -49.432 bonds (distance) P-C4' energy: -61.276 flat angles C4'-P-C4' energy: -57.674 flat angles P-C4'-P energy: -43.184 tors. eta vs tors. theta energy: -81.418 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -1058.089056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.089056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.089056 (E_RNA) where: Base-Base interactions energy: -651.336 where: short stacking energy: -261.653 Base-Backbone interact. energy: -0.765 local terms energy: -270.987915 where: bonds (distance) C4'-P energy: -49.885 bonds (distance) P-C4' energy: -49.937 flat angles C4'-P-C4' energy: -58.039 flat angles P-C4'-P energy: -39.356 tors. eta vs tors. theta energy: -73.770 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -1050.900484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.900484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.100484 (E_RNA) where: Base-Base interactions energy: -637.459 where: short stacking energy: -268.059 Base-Backbone interact. energy: -0.409 local terms energy: -276.233034 where: bonds (distance) C4'-P energy: -45.274 bonds (distance) P-C4' energy: -53.681 flat angles C4'-P-C4' energy: -60.870 flat angles P-C4'-P energy: -40.367 tors. eta vs tors. theta energy: -76.041 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -1011.111441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.111441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.311441 (E_RNA) where: Base-Base interactions energy: -617.661 where: short stacking energy: -261.283 Base-Backbone interact. energy: -0.171 local terms energy: -256.479092 where: bonds (distance) C4'-P energy: -37.655 bonds (distance) P-C4' energy: -52.012 flat angles C4'-P-C4' energy: -49.670 flat angles P-C4'-P energy: -41.499 tors. eta vs tors. theta energy: -75.643 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -863.659928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.659928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.859928 (E_RNA) where: Base-Base interactions energy: -489.636 where: short stacking energy: -212.104 Base-Backbone interact. energy: -0.458 local terms energy: -236.766540 where: bonds (distance) C4'-P energy: -46.982 bonds (distance) P-C4' energy: -48.890 flat angles C4'-P-C4' energy: -47.059 flat angles P-C4'-P energy: -39.968 tors. eta vs tors. theta energy: -53.868 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -844.513671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.513671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.913671 (E_RNA) where: Base-Base interactions energy: -497.708 where: short stacking energy: -217.833 Base-Backbone interact. energy: -0.243 local terms energy: -216.962829 where: bonds (distance) C4'-P energy: -45.845 bonds (distance) P-C4' energy: -42.072 flat angles C4'-P-C4' energy: -37.723 flat angles P-C4'-P energy: -31.929 tors. eta vs tors. theta energy: -59.393 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -834.809457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.809457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.809457 (E_RNA) where: Base-Base interactions energy: -486.990 where: short stacking energy: -215.845 Base-Backbone interact. energy: -0.297 local terms energy: -212.522056 where: bonds (distance) C4'-P energy: -46.627 bonds (distance) P-C4' energy: -36.496 flat angles C4'-P-C4' energy: -47.743 flat angles P-C4'-P energy: -31.567 tors. eta vs tors. theta energy: -50.089 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -821.851104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.851104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.051104 (E_RNA) where: Base-Base interactions energy: -449.096 where: short stacking energy: -183.310 Base-Backbone interact. energy: -0.134 local terms energy: -235.820395 where: bonds (distance) C4'-P energy: -46.247 bonds (distance) P-C4' energy: -47.028 flat angles C4'-P-C4' energy: -56.791 flat angles P-C4'-P energy: -28.925 tors. eta vs tors. theta energy: -56.830 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -757.460809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.460809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.660809 (E_RNA) where: Base-Base interactions energy: -412.372 where: short stacking energy: -164.987 Base-Backbone interact. energy: -0.701 local terms energy: -207.587584 where: bonds (distance) C4'-P energy: -47.332 bonds (distance) P-C4' energy: -45.313 flat angles C4'-P-C4' energy: -50.063 flat angles P-C4'-P energy: -25.382 tors. eta vs tors. theta energy: -39.498 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -1070.137268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.137268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.337268 (E_RNA) where: Base-Base interactions energy: -641.924 where: short stacking energy: -267.425 Base-Backbone interact. energy: -0.200 local terms energy: -291.212649 where: bonds (distance) C4'-P energy: -57.411 bonds (distance) P-C4' energy: -56.182 flat angles C4'-P-C4' energy: -58.338 flat angles P-C4'-P energy: -43.923 tors. eta vs tors. theta energy: -75.358 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -1066.142068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.142068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.342068 (E_RNA) where: Base-Base interactions energy: -651.291 where: short stacking energy: -281.074 Base-Backbone interact. energy: -0.354 local terms energy: -277.696755 where: bonds (distance) C4'-P energy: -46.454 bonds (distance) P-C4' energy: -54.333 flat angles C4'-P-C4' energy: -54.048 flat angles P-C4'-P energy: -35.451 tors. eta vs tors. theta energy: -87.411 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -1058.960829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.960829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.760829 (E_RNA) where: Base-Base interactions energy: -669.509 where: short stacking energy: -284.357 Base-Backbone interact. energy: 1.014 local terms energy: -257.266412 where: bonds (distance) C4'-P energy: -42.970 bonds (distance) P-C4' energy: -50.679 flat angles C4'-P-C4' energy: -51.174 flat angles P-C4'-P energy: -36.963 tors. eta vs tors. theta energy: -75.481 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -1026.074988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.074988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.274988 (E_RNA) where: Base-Base interactions energy: -626.173 where: short stacking energy: -252.990 Base-Backbone interact. energy: -0.212 local terms energy: -262.890113 where: bonds (distance) C4'-P energy: -36.173 bonds (distance) P-C4' energy: -55.673 flat angles C4'-P-C4' energy: -53.986 flat angles P-C4'-P energy: -42.311 tors. eta vs tors. theta energy: -74.747 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -1010.255779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.255779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.055779 (E_RNA) where: Base-Base interactions energy: -624.764 where: short stacking energy: -258.313 Base-Backbone interact. energy: -0.506 local terms energy: -251.786353 where: bonds (distance) C4'-P energy: -41.901 bonds (distance) P-C4' energy: -48.030 flat angles C4'-P-C4' energy: -53.245 flat angles P-C4'-P energy: -40.147 tors. eta vs tors. theta energy: -68.463 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -863.523018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.523018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.523018 (E_RNA) where: Base-Base interactions energy: -492.946 where: short stacking energy: -210.344 Base-Backbone interact. energy: 1.084 local terms energy: -236.661110 where: bonds (distance) C4'-P energy: -47.024 bonds (distance) P-C4' energy: -50.091 flat angles C4'-P-C4' energy: -45.539 flat angles P-C4'-P energy: -36.162 tors. eta vs tors. theta energy: -57.845 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -860.903427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.903427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.503427 (E_RNA) where: Base-Base interactions energy: -490.855 where: short stacking energy: -215.463 Base-Backbone interact. energy: 0.139 local terms energy: -238.787416 where: bonds (distance) C4'-P energy: -44.914 bonds (distance) P-C4' energy: -45.480 flat angles C4'-P-C4' energy: -52.673 flat angles P-C4'-P energy: -33.173 tors. eta vs tors. theta energy: -62.547 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -819.527886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.527886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.727886 (E_RNA) where: Base-Base interactions energy: -473.046 where: short stacking energy: -203.106 Base-Backbone interact. energy: -0.070 local terms energy: -209.611927 where: bonds (distance) C4'-P energy: -41.874 bonds (distance) P-C4' energy: -43.195 flat angles C4'-P-C4' energy: -45.959 flat angles P-C4'-P energy: -32.903 tors. eta vs tors. theta energy: -45.681 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -774.556378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.556378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.556378 (E_RNA) where: Base-Base interactions energy: -424.972 where: short stacking energy: -173.039 Base-Backbone interact. energy: -1.059 local terms energy: -213.524675 where: bonds (distance) C4'-P energy: -39.953 bonds (distance) P-C4' energy: -42.641 flat angles C4'-P-C4' energy: -45.243 flat angles P-C4'-P energy: -33.128 tors. eta vs tors. theta energy: -52.559 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -762.762732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.762732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.962732 (E_RNA) where: Base-Base interactions energy: -427.972 where: short stacking energy: -177.999 Base-Backbone interact. energy: 0.358 local terms energy: -198.349206 where: bonds (distance) C4'-P energy: -43.466 bonds (distance) P-C4' energy: -31.218 flat angles C4'-P-C4' energy: -49.941 flat angles P-C4'-P energy: -29.079 tors. eta vs tors. theta energy: -44.645 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -1098.499250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.499250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.699250 (E_RNA) where: Base-Base interactions energy: -681.659 where: short stacking energy: -290.828 Base-Backbone interact. energy: -0.691 local terms energy: -279.349864 where: bonds (distance) C4'-P energy: -52.639 bonds (distance) P-C4' energy: -52.192 flat angles C4'-P-C4' energy: -59.622 flat angles P-C4'-P energy: -37.577 tors. eta vs tors. theta energy: -77.320 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -1071.989355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.989355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.189355 (E_RNA) where: Base-Base interactions energy: -642.889 where: short stacking energy: -286.890 Base-Backbone interact. energy: 0.585 local terms energy: -292.885713 where: bonds (distance) C4'-P energy: -50.607 bonds (distance) P-C4' energy: -52.707 flat angles C4'-P-C4' energy: -63.342 flat angles P-C4'-P energy: -41.389 tors. eta vs tors. theta energy: -84.841 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -1036.313539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.313539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.113539 (E_RNA) where: Base-Base interactions energy: -629.770 where: short stacking energy: -272.331 Base-Backbone interact. energy: -0.041 local terms energy: -273.302570 where: bonds (distance) C4'-P energy: -40.796 bonds (distance) P-C4' energy: -45.834 flat angles C4'-P-C4' energy: -63.061 flat angles P-C4'-P energy: -46.255 tors. eta vs tors. theta energy: -77.357 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -1043.034896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.034896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.234896 (E_RNA) where: Base-Base interactions energy: -629.704 where: short stacking energy: -277.503 Base-Backbone interact. energy: 1.981 local terms energy: -278.512807 where: bonds (distance) C4'-P energy: -47.482 bonds (distance) P-C4' energy: -53.118 flat angles C4'-P-C4' energy: -51.642 flat angles P-C4'-P energy: -46.398 tors. eta vs tors. theta energy: -79.873 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -1037.836151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.836151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.036151 (E_RNA) where: Base-Base interactions energy: -639.516 where: short stacking energy: -277.110 Base-Backbone interact. energy: -0.101 local terms energy: -261.419119 where: bonds (distance) C4'-P energy: -42.876 bonds (distance) P-C4' energy: -39.851 flat angles C4'-P-C4' energy: -58.536 flat angles P-C4'-P energy: -42.220 tors. eta vs tors. theta energy: -77.936 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -883.455095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.455095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.455095 (E_RNA) where: Base-Base interactions energy: -514.347 where: short stacking energy: -217.169 Base-Backbone interact. energy: -0.640 local terms energy: -233.468348 where: bonds (distance) C4'-P energy: -39.463 bonds (distance) P-C4' energy: -43.625 flat angles C4'-P-C4' energy: -54.903 flat angles P-C4'-P energy: -29.935 tors. eta vs tors. theta energy: -65.543 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -851.223008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.223008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.023008 (E_RNA) where: Base-Base interactions energy: -499.312 where: short stacking energy: -227.721 Base-Backbone interact. energy: -0.749 local terms energy: -217.961964 where: bonds (distance) C4'-P energy: -40.523 bonds (distance) P-C4' energy: -43.680 flat angles C4'-P-C4' energy: -51.668 flat angles P-C4'-P energy: -25.745 tors. eta vs tors. theta energy: -56.346 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -821.774329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.774329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.374329 (E_RNA) where: Base-Base interactions energy: -484.455 where: short stacking energy: -204.033 Base-Backbone interact. energy: 0.454 local terms energy: -206.374107 where: bonds (distance) C4'-P energy: -31.929 bonds (distance) P-C4' energy: -44.180 flat angles C4'-P-C4' energy: -49.766 flat angles P-C4'-P energy: -28.237 tors. eta vs tors. theta energy: -52.262 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -814.835104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.835104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.835104 (E_RNA) where: Base-Base interactions energy: -472.337 where: short stacking energy: -193.353 Base-Backbone interact. energy: 0.115 local terms energy: -207.613560 where: bonds (distance) C4'-P energy: -45.860 bonds (distance) P-C4' energy: -43.721 flat angles C4'-P-C4' energy: -43.011 flat angles P-C4'-P energy: -27.798 tors. eta vs tors. theta energy: -47.224 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -768.901590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.901590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.701590 (E_RNA) where: Base-Base interactions energy: -434.388 where: short stacking energy: -179.090 Base-Backbone interact. energy: 0.421 local terms energy: -201.735151 where: bonds (distance) C4'-P energy: -35.105 bonds (distance) P-C4' energy: -57.706 flat angles C4'-P-C4' energy: -36.136 flat angles P-C4'-P energy: -20.091 tors. eta vs tors. theta energy: -52.697 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -1099.453792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.453792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.653792 (E_RNA) where: Base-Base interactions energy: -674.087 where: short stacking energy: -281.442 Base-Backbone interact. energy: -1.400 local terms energy: -287.167285 where: bonds (distance) C4'-P energy: -51.254 bonds (distance) P-C4' energy: -51.239 flat angles C4'-P-C4' energy: -59.826 flat angles P-C4'-P energy: -41.548 tors. eta vs tors. theta energy: -83.300 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -1080.440074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.440074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.640074 (E_RNA) where: Base-Base interactions energy: -670.550 where: short stacking energy: -277.280 Base-Backbone interact. energy: -0.996 local terms energy: -272.093925 where: bonds (distance) C4'-P energy: -48.891 bonds (distance) P-C4' energy: -50.450 flat angles C4'-P-C4' energy: -52.738 flat angles P-C4'-P energy: -41.868 tors. eta vs tors. theta energy: -78.148 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -1044.234166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.234166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.034166 (E_RNA) where: Base-Base interactions energy: -622.296 where: short stacking energy: -270.286 Base-Backbone interact. energy: -0.726 local terms energy: -288.012200 where: bonds (distance) C4'-P energy: -57.261 bonds (distance) P-C4' energy: -51.833 flat angles C4'-P-C4' energy: -54.795 flat angles P-C4'-P energy: -41.884 tors. eta vs tors. theta energy: -82.238 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -1029.322198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.322198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.522198 (E_RNA) where: Base-Base interactions energy: -619.798 where: short stacking energy: -262.655 Base-Backbone interact. energy: 0.589 local terms energy: -273.313313 where: bonds (distance) C4'-P energy: -54.411 bonds (distance) P-C4' energy: -49.926 flat angles C4'-P-C4' energy: -54.945 flat angles P-C4'-P energy: -38.922 tors. eta vs tors. theta energy: -75.108 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -1000.688576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.688576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.488576 (E_RNA) where: Base-Base interactions energy: -615.660 where: short stacking energy: -259.271 Base-Backbone interact. energy: -0.199 local terms energy: -251.629104 where: bonds (distance) C4'-P energy: -49.918 bonds (distance) P-C4' energy: -45.458 flat angles C4'-P-C4' energy: -55.057 flat angles P-C4'-P energy: -31.002 tors. eta vs tors. theta energy: -70.194 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -882.985658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.985658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.385658 (E_RNA) where: Base-Base interactions energy: -528.234 where: short stacking energy: -222.131 Base-Backbone interact. energy: -0.428 local terms energy: -224.723739 where: bonds (distance) C4'-P energy: -44.532 bonds (distance) P-C4' energy: -39.059 flat angles C4'-P-C4' energy: -51.317 flat angles P-C4'-P energy: -30.008 tors. eta vs tors. theta energy: -59.808 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -859.016111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.016111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.016111 (E_RNA) where: Base-Base interactions energy: -489.032 where: short stacking energy: -204.799 Base-Backbone interact. energy: 1.652 local terms energy: -236.636224 where: bonds (distance) C4'-P energy: -45.495 bonds (distance) P-C4' energy: -46.826 flat angles C4'-P-C4' energy: -58.801 flat angles P-C4'-P energy: -28.265 tors. eta vs tors. theta energy: -57.250 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -816.364083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.364083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.564083 (E_RNA) where: Base-Base interactions energy: -467.483 where: short stacking energy: -207.301 Base-Backbone interact. energy: -0.453 local terms energy: -211.628338 where: bonds (distance) C4'-P energy: -41.423 bonds (distance) P-C4' energy: -42.944 flat angles C4'-P-C4' energy: -52.612 flat angles P-C4'-P energy: -22.437 tors. eta vs tors. theta energy: -52.213 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -788.342769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.342769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.742769 (E_RNA) where: Base-Base interactions energy: -451.556 where: short stacking energy: -198.740 Base-Backbone interact. energy: -0.944 local terms energy: -206.242510 where: bonds (distance) C4'-P energy: -42.061 bonds (distance) P-C4' energy: -37.490 flat angles C4'-P-C4' energy: -41.172 flat angles P-C4'-P energy: -33.889 tors. eta vs tors. theta energy: -51.631 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -799.516911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.516911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.116911 (E_RNA) where: Base-Base interactions energy: -463.489 where: short stacking energy: -185.079 Base-Backbone interact. energy: -0.180 local terms energy: -204.448120 where: bonds (distance) C4'-P energy: -40.477 bonds (distance) P-C4' energy: -41.453 flat angles C4'-P-C4' energy: -43.330 flat angles P-C4'-P energy: -37.243 tors. eta vs tors. theta energy: -41.945 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -1090.550427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.550427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.550427 (E_RNA) where: Base-Base interactions energy: -664.555 where: short stacking energy: -278.656 Base-Backbone interact. energy: -0.538 local terms energy: -290.457934 where: bonds (distance) C4'-P energy: -55.197 bonds (distance) P-C4' energy: -50.237 flat angles C4'-P-C4' energy: -58.416 flat angles P-C4'-P energy: -47.013 tors. eta vs tors. theta energy: -79.595 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -1061.371541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.371541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.571541 (E_RNA) where: Base-Base interactions energy: -646.501 where: short stacking energy: -273.308 Base-Backbone interact. energy: -0.333 local terms energy: -277.737112 where: bonds (distance) C4'-P energy: -50.766 bonds (distance) P-C4' energy: -49.106 flat angles C4'-P-C4' energy: -59.171 flat angles P-C4'-P energy: -43.310 tors. eta vs tors. theta energy: -75.384 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -1046.650314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.650314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.650314 (E_RNA) where: Base-Base interactions energy: -640.825 where: short stacking energy: -272.449 Base-Backbone interact. energy: 1.046 local terms energy: -271.871020 where: bonds (distance) C4'-P energy: -48.085 bonds (distance) P-C4' energy: -54.562 flat angles C4'-P-C4' energy: -52.207 flat angles P-C4'-P energy: -37.476 tors. eta vs tors. theta energy: -79.541 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -1031.264913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.264913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.464913 (E_RNA) where: Base-Base interactions energy: -609.446 where: short stacking energy: -253.516 Base-Backbone interact. energy: 0.635 local terms energy: -285.653986 where: bonds (distance) C4'-P energy: -53.102 bonds (distance) P-C4' energy: -48.965 flat angles C4'-P-C4' energy: -56.936 flat angles P-C4'-P energy: -45.125 tors. eta vs tors. theta energy: -81.526 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -1021.997840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.997840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.797840 (E_RNA) where: Base-Base interactions energy: -613.386 where: short stacking energy: -261.249 Base-Backbone interact. energy: -0.867 local terms energy: -274.544351 where: bonds (distance) C4'-P energy: -46.671 bonds (distance) P-C4' energy: -53.757 flat angles C4'-P-C4' energy: -54.511 flat angles P-C4'-P energy: -38.488 tors. eta vs tors. theta energy: -81.117 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -851.588636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.588636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.588636 (E_RNA) where: Base-Base interactions energy: -482.503 where: short stacking energy: -214.839 Base-Backbone interact. energy: -1.259 local terms energy: -232.826552 where: bonds (distance) C4'-P energy: -50.780 bonds (distance) P-C4' energy: -43.914 flat angles C4'-P-C4' energy: -50.360 flat angles P-C4'-P energy: -28.335 tors. eta vs tors. theta energy: -59.437 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -853.252524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.252524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.252524 (E_RNA) where: Base-Base interactions energy: -474.545 where: short stacking energy: -202.923 Base-Backbone interact. energy: 0.128 local terms energy: -243.834909 where: bonds (distance) C4'-P energy: -56.831 bonds (distance) P-C4' energy: -44.519 flat angles C4'-P-C4' energy: -50.655 flat angles P-C4'-P energy: -42.639 tors. eta vs tors. theta energy: -49.192 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -846.780298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.780298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.980298 (E_RNA) where: Base-Base interactions energy: -491.552 where: short stacking energy: -201.066 Base-Backbone interact. energy: 1.029 local terms energy: -219.457608 where: bonds (distance) C4'-P energy: -40.929 bonds (distance) P-C4' energy: -37.294 flat angles C4'-P-C4' energy: -50.946 flat angles P-C4'-P energy: -31.998 tors. eta vs tors. theta energy: -58.292 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -798.792823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.792823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.592823 (E_RNA) where: Base-Base interactions energy: -459.029 where: short stacking energy: -183.816 Base-Backbone interact. energy: -2.321 local terms energy: -204.242861 where: bonds (distance) C4'-P energy: -41.695 bonds (distance) P-C4' energy: -34.716 flat angles C4'-P-C4' energy: -40.781 flat angles P-C4'-P energy: -38.369 tors. eta vs tors. theta energy: -48.682 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -765.012038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.012038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.812038 (E_RNA) where: Base-Base interactions energy: -431.764 where: short stacking energy: -169.345 Base-Backbone interact. energy: 0.466 local terms energy: -200.513724 where: bonds (distance) C4'-P energy: -43.411 bonds (distance) P-C4' energy: -45.500 flat angles C4'-P-C4' energy: -39.653 flat angles P-C4'-P energy: -26.358 tors. eta vs tors. theta energy: -45.593 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -1084.656416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.656416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.856416 (E_RNA) where: Base-Base interactions energy: -674.651 where: short stacking energy: -280.812 Base-Backbone interact. energy: -0.235 local terms energy: -272.970057 where: bonds (distance) C4'-P energy: -51.961 bonds (distance) P-C4' energy: -53.190 flat angles C4'-P-C4' energy: -57.232 flat angles P-C4'-P energy: -32.689 tors. eta vs tors. theta energy: -77.898 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -1054.596179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.596179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.596179 (E_RNA) where: Base-Base interactions energy: -640.504 where: short stacking energy: -281.074 Base-Backbone interact. energy: 0.260 local terms energy: -279.352203 where: bonds (distance) C4'-P energy: -42.756 bonds (distance) P-C4' energy: -47.331 flat angles C4'-P-C4' energy: -63.141 flat angles P-C4'-P energy: -44.439 tors. eta vs tors. theta energy: -81.685 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -1048.841542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.841542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.441542 (E_RNA) where: Base-Base interactions energy: -633.965 where: short stacking energy: -275.213 Base-Backbone interact. energy: 0.190 local terms energy: -283.666511 where: bonds (distance) C4'-P energy: -49.314 bonds (distance) P-C4' energy: -54.096 flat angles C4'-P-C4' energy: -61.887 flat angles P-C4'-P energy: -41.915 tors. eta vs tors. theta energy: -76.455 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -1021.027211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.027211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.827211 (E_RNA) where: Base-Base interactions energy: -620.400 where: short stacking energy: -271.872 Base-Backbone interact. energy: 0.690 local terms energy: -268.117661 where: bonds (distance) C4'-P energy: -47.824 bonds (distance) P-C4' energy: -42.702 flat angles C4'-P-C4' energy: -59.355 flat angles P-C4'-P energy: -44.454 tors. eta vs tors. theta energy: -73.783 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -1008.202011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.202011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.202011 (E_RNA) where: Base-Base interactions energy: -620.341 where: short stacking energy: -256.181 Base-Backbone interact. energy: 0.113 local terms energy: -252.973695 where: bonds (distance) C4'-P energy: -45.032 bonds (distance) P-C4' energy: -51.107 flat angles C4'-P-C4' energy: -52.204 flat angles P-C4'-P energy: -39.830 tors. eta vs tors. theta energy: -64.801 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -898.430891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.430891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.430891 (E_RNA) where: Base-Base interactions energy: -513.151 where: short stacking energy: -236.389 Base-Backbone interact. energy: -0.650 local terms energy: -249.629480 where: bonds (distance) C4'-P energy: -50.691 bonds (distance) P-C4' energy: -50.842 flat angles C4'-P-C4' energy: -53.279 flat angles P-C4'-P energy: -28.125 tors. eta vs tors. theta energy: -66.692 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -851.831205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.831205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.831205 (E_RNA) where: Base-Base interactions energy: -487.634 where: short stacking energy: -210.222 Base-Backbone interact. energy: -0.931 local terms energy: -228.266655 where: bonds (distance) C4'-P energy: -46.014 bonds (distance) P-C4' energy: -41.724 flat angles C4'-P-C4' energy: -50.098 flat angles P-C4'-P energy: -39.520 tors. eta vs tors. theta energy: -50.911 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -841.062046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.062046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.262046 (E_RNA) where: Base-Base interactions energy: -495.459 where: short stacking energy: -195.702 Base-Backbone interact. energy: 1.355 local terms energy: -210.158246 where: bonds (distance) C4'-P energy: -42.411 bonds (distance) P-C4' energy: -36.540 flat angles C4'-P-C4' energy: -46.536 flat angles P-C4'-P energy: -31.867 tors. eta vs tors. theta energy: -52.805 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -822.224122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.224122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.224122 (E_RNA) where: Base-Base interactions energy: -467.065 where: short stacking energy: -194.575 Base-Backbone interact. energy: 0.998 local terms energy: -221.156768 where: bonds (distance) C4'-P energy: -41.689 bonds (distance) P-C4' energy: -43.316 flat angles C4'-P-C4' energy: -44.994 flat angles P-C4'-P energy: -35.618 tors. eta vs tors. theta energy: -55.540 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -777.912753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.912753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.512753 (E_RNA) where: Base-Base interactions energy: -422.715 where: short stacking energy: -183.842 Base-Backbone interact. energy: -0.972 local terms energy: -222.825676 where: bonds (distance) C4'-P energy: -42.988 bonds (distance) P-C4' energy: -39.608 flat angles C4'-P-C4' energy: -46.088 flat angles P-C4'-P energy: -39.692 tors. eta vs tors. theta energy: -54.449 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -1094.908419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.908419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.708419 (E_RNA) where: Base-Base interactions energy: -664.436 where: short stacking energy: -291.613 Base-Backbone interact. energy: 1.660 local terms energy: -298.932346 where: bonds (distance) C4'-P energy: -53.595 bonds (distance) P-C4' energy: -53.851 flat angles C4'-P-C4' energy: -61.357 flat angles P-C4'-P energy: -48.149 tors. eta vs tors. theta energy: -81.980 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -1062.188745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.188745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.388745 (E_RNA) where: Base-Base interactions energy: -654.511 where: short stacking energy: -272.277 Base-Backbone interact. energy: 0.273 local terms energy: -271.150612 where: bonds (distance) C4'-P energy: -49.701 bonds (distance) P-C4' energy: -46.869 flat angles C4'-P-C4' energy: -51.792 flat angles P-C4'-P energy: -42.972 tors. eta vs tors. theta energy: -79.817 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -1042.922004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.922004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.722004 (E_RNA) where: Base-Base interactions energy: -633.775 where: short stacking energy: -275.565 Base-Backbone interact. energy: 1.116 local terms energy: -277.062988 where: bonds (distance) C4'-P energy: -59.291 bonds (distance) P-C4' energy: -54.531 flat angles C4'-P-C4' energy: -52.793 flat angles P-C4'-P energy: -34.796 tors. eta vs tors. theta energy: -75.652 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -1026.817182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.817182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.017182 (E_RNA) where: Base-Base interactions energy: -627.317 where: short stacking energy: -258.757 Base-Backbone interact. energy: -1.026 local terms energy: -261.673630 where: bonds (distance) C4'-P energy: -48.631 bonds (distance) P-C4' energy: -54.426 flat angles C4'-P-C4' energy: -53.748 flat angles P-C4'-P energy: -29.904 tors. eta vs tors. theta energy: -74.965 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -995.313090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.313090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.113090 (E_RNA) where: Base-Base interactions energy: -597.101 where: short stacking energy: -252.421 Base-Backbone interact. energy: 1.084 local terms energy: -266.096184 where: bonds (distance) C4'-P energy: -45.074 bonds (distance) P-C4' energy: -52.471 flat angles C4'-P-C4' energy: -62.459 flat angles P-C4'-P energy: -35.672 tors. eta vs tors. theta energy: -70.420 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -873.645384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.645384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.645384 (E_RNA) where: Base-Base interactions energy: -487.451 where: short stacking energy: -222.781 Base-Backbone interact. energy: -0.149 local terms energy: -251.045529 where: bonds (distance) C4'-P energy: -52.797 bonds (distance) P-C4' energy: -49.151 flat angles C4'-P-C4' energy: -53.216 flat angles P-C4'-P energy: -38.596 tors. eta vs tors. theta energy: -57.285 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -871.454521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.454521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.254521 (E_RNA) where: Base-Base interactions energy: -493.240 where: short stacking energy: -206.153 Base-Backbone interact. energy: -0.231 local terms energy: -244.783477 where: bonds (distance) C4'-P energy: -39.300 bonds (distance) P-C4' energy: -52.918 flat angles C4'-P-C4' energy: -61.587 flat angles P-C4'-P energy: -27.494 tors. eta vs tors. theta energy: -63.484 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -822.572804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.572804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.372804 (E_RNA) where: Base-Base interactions energy: -474.358 where: short stacking energy: -196.572 Base-Backbone interact. energy: 5.205 local terms energy: -220.220364 where: bonds (distance) C4'-P energy: -48.214 bonds (distance) P-C4' energy: -47.603 flat angles C4'-P-C4' energy: -41.047 flat angles P-C4'-P energy: -32.701 tors. eta vs tors. theta energy: -50.655 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -800.954270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.954270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.154270 (E_RNA) where: Base-Base interactions energy: -441.843 where: short stacking energy: -196.610 Base-Backbone interact. energy: 0.495 local terms energy: -231.807190 where: bonds (distance) C4'-P energy: -47.142 bonds (distance) P-C4' energy: -45.136 flat angles C4'-P-C4' energy: -47.921 flat angles P-C4'-P energy: -37.090 tors. eta vs tors. theta energy: -54.518 Dist. restrs. and SS energy: -127.800 (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: 420 Temperature: 1.350000 Total energy: -767.463719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.463719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.263719 (E_RNA) where: Base-Base interactions energy: -445.456 where: short stacking energy: -186.225 Base-Backbone interact. energy: -0.949 local terms energy: -187.858650 where: bonds (distance) C4'-P energy: -39.072 bonds (distance) P-C4' energy: -47.773 flat angles C4'-P-C4' energy: -51.206 flat angles P-C4'-P energy: -5.098 tors. eta vs tors. theta energy: -44.710 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -1089.484436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.484436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.484436 (E_RNA) where: Base-Base interactions energy: -670.070 where: short stacking energy: -284.559 Base-Backbone interact. energy: -0.379 local terms energy: -284.035347 where: bonds (distance) C4'-P energy: -52.590 bonds (distance) P-C4' energy: -44.751 flat angles C4'-P-C4' energy: -62.299 flat angles P-C4'-P energy: -40.737 tors. eta vs tors. theta energy: -83.659 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -1062.897907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.897907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.897907 (E_RNA) where: Base-Base interactions energy: -669.172 where: short stacking energy: -281.307 Base-Backbone interact. energy: -0.632 local terms energy: -258.093006 where: bonds (distance) C4'-P energy: -36.984 bonds (distance) P-C4' energy: -50.038 flat angles C4'-P-C4' energy: -49.924 flat angles P-C4'-P energy: -41.787 tors. eta vs tors. theta energy: -79.360 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -1061.109300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.109300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.109300 (E_RNA) where: Base-Base interactions energy: -640.546 where: short stacking energy: -278.349 Base-Backbone interact. energy: 0.024 local terms energy: -285.586474 where: bonds (distance) C4'-P energy: -48.551 bonds (distance) P-C4' energy: -49.444 flat angles C4'-P-C4' energy: -57.987 flat angles P-C4'-P energy: -44.916 tors. eta vs tors. theta energy: -84.689 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -1043.106999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.106999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.106999 (E_RNA) where: Base-Base interactions energy: -629.728 where: short stacking energy: -270.843 Base-Backbone interact. energy: -0.332 local terms energy: -278.046587 where: bonds (distance) C4'-P energy: -45.287 bonds (distance) P-C4' energy: -48.260 flat angles C4'-P-C4' energy: -65.681 flat angles P-C4'-P energy: -41.650 tors. eta vs tors. theta energy: -77.169 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -1013.280818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.280818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.080818 (E_RNA) where: Base-Base interactions energy: -615.137 where: short stacking energy: -267.568 Base-Backbone interact. energy: -1.801 local terms energy: -263.142053 where: bonds (distance) C4'-P energy: -55.061 bonds (distance) P-C4' energy: -41.899 flat angles C4'-P-C4' energy: -52.124 flat angles P-C4'-P energy: -38.664 tors. eta vs tors. theta energy: -75.394 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -888.963782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.963782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.163782 (E_RNA) where: Base-Base interactions energy: -514.909 where: short stacking energy: -229.157 Base-Backbone interact. energy: 1.532 local terms energy: -238.786844 where: bonds (distance) C4'-P energy: -38.639 bonds (distance) P-C4' energy: -45.668 flat angles C4'-P-C4' energy: -52.679 flat angles P-C4'-P energy: -35.073 tors. eta vs tors. theta energy: -66.728 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -846.305865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.305865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.905865 (E_RNA) where: Base-Base interactions energy: -493.067 where: short stacking energy: -205.361 Base-Backbone interact. energy: 1.724 local terms energy: -223.562349 where: bonds (distance) C4'-P energy: -50.884 bonds (distance) P-C4' energy: -46.424 flat angles C4'-P-C4' energy: -47.752 flat angles P-C4'-P energy: -26.334 tors. eta vs tors. theta energy: -52.168 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -820.153107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.153107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.953107 (E_RNA) where: Base-Base interactions energy: -459.256 where: short stacking energy: -193.451 Base-Backbone interact. energy: -0.323 local terms energy: -227.374463 where: bonds (distance) C4'-P energy: -31.366 bonds (distance) P-C4' energy: -54.969 flat angles C4'-P-C4' energy: -55.187 flat angles P-C4'-P energy: -34.674 tors. eta vs tors. theta energy: -51.179 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -801.249878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.249878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.049878 (E_RNA) where: Base-Base interactions energy: -459.643 where: short stacking energy: -206.348 Base-Backbone interact. energy: 3.908 local terms energy: -212.314942 where: bonds (distance) C4'-P energy: -45.411 bonds (distance) P-C4' energy: -34.345 flat angles C4'-P-C4' energy: -52.876 flat angles P-C4'-P energy: -26.235 tors. eta vs tors. theta energy: -53.448 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -790.258641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.258641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.258641 (E_RNA) where: Base-Base interactions energy: -464.933 where: short stacking energy: -211.503 Base-Backbone interact. energy: -0.709 local terms energy: -189.616174 where: bonds (distance) C4'-P energy: -35.047 bonds (distance) P-C4' energy: -43.496 flat angles C4'-P-C4' energy: -38.110 flat angles P-C4'-P energy: -24.458 tors. eta vs tors. theta energy: -48.506 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -1088.267925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.267925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.467925 (E_RNA) where: Base-Base interactions energy: -665.542 where: short stacking energy: -275.907 Base-Backbone interact. energy: -0.607 local terms energy: -285.318746 where: bonds (distance) C4'-P energy: -56.423 bonds (distance) P-C4' energy: -53.716 flat angles C4'-P-C4' energy: -54.158 flat angles P-C4'-P energy: -39.459 tors. eta vs tors. theta energy: -81.562 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -1065.945926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.945926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.145926 (E_RNA) where: Base-Base interactions energy: -643.246 where: short stacking energy: -278.440 Base-Backbone interact. energy: 0.613 local terms energy: -286.513365 where: bonds (distance) C4'-P energy: -48.752 bonds (distance) P-C4' energy: -54.532 flat angles C4'-P-C4' energy: -62.754 flat angles P-C4'-P energy: -40.031 tors. eta vs tors. theta energy: -80.443 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -1053.663550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.663550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.663550 (E_RNA) where: Base-Base interactions energy: -645.096 where: short stacking energy: -278.512 Base-Backbone interact. energy: -0.254 local terms energy: -273.313552 where: bonds (distance) C4'-P energy: -48.286 bonds (distance) P-C4' energy: -45.627 flat angles C4'-P-C4' energy: -57.391 flat angles P-C4'-P energy: -44.077 tors. eta vs tors. theta energy: -77.931 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -1033.471004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.471004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.271004 (E_RNA) where: Base-Base interactions energy: -618.958 where: short stacking energy: -266.022 Base-Backbone interact. energy: -0.440 local terms energy: -280.872291 where: bonds (distance) C4'-P energy: -49.952 bonds (distance) P-C4' energy: -52.575 flat angles C4'-P-C4' energy: -60.923 flat angles P-C4'-P energy: -43.565 tors. eta vs tors. theta energy: -73.857 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -1006.500995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.500995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.500995 (E_RNA) where: Base-Base interactions energy: -608.727 where: short stacking energy: -260.675 Base-Backbone interact. energy: -0.197 local terms energy: -262.576607 where: bonds (distance) C4'-P energy: -42.956 bonds (distance) P-C4' energy: -50.986 flat angles C4'-P-C4' energy: -58.367 flat angles P-C4'-P energy: -38.792 tors. eta vs tors. theta energy: -71.476 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -877.095492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.095492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.095492 (E_RNA) where: Base-Base interactions energy: -499.421 where: short stacking energy: -221.288 Base-Backbone interact. energy: -0.843 local terms energy: -241.832179 where: bonds (distance) C4'-P energy: -49.492 bonds (distance) P-C4' energy: -38.869 flat angles C4'-P-C4' energy: -57.142 flat angles P-C4'-P energy: -39.755 tors. eta vs tors. theta energy: -56.574 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -854.535113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.535113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.735113 (E_RNA) where: Base-Base interactions energy: -472.645 where: short stacking energy: -201.493 Base-Backbone interact. energy: 0.773 local terms energy: -245.863162 where: bonds (distance) C4'-P energy: -56.552 bonds (distance) P-C4' energy: -51.485 flat angles C4'-P-C4' energy: -52.234 flat angles P-C4'-P energy: -32.729 tors. eta vs tors. theta energy: -52.863 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -822.397757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.397757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.597757 (E_RNA) where: Base-Base interactions energy: -466.950 where: short stacking energy: -211.782 Base-Backbone interact. energy: -0.597 local terms energy: -218.050495 where: bonds (distance) C4'-P energy: -47.988 bonds (distance) P-C4' energy: -46.504 flat angles C4'-P-C4' energy: -47.032 flat angles P-C4'-P energy: -30.191 tors. eta vs tors. theta energy: -46.335 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -823.642790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.642790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.842790 (E_RNA) where: Base-Base interactions energy: -487.072 where: short stacking energy: -218.431 Base-Backbone interact. energy: -1.767 local terms energy: -207.003808 where: bonds (distance) C4'-P energy: -30.897 bonds (distance) P-C4' energy: -39.994 flat angles C4'-P-C4' energy: -48.165 flat angles P-C4'-P energy: -38.292 tors. eta vs tors. theta energy: -49.657 Dist. restrs. and SS energy: -127.800 (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: 422 Temperature: 1.350000 Total energy: -768.123899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.123899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.923899 (E_RNA) where: Base-Base interactions energy: -431.230 where: short stacking energy: -170.602 Base-Backbone interact. energy: -0.435 local terms energy: -203.259061 where: bonds (distance) C4'-P energy: -50.092 bonds (distance) P-C4' energy: -40.079 flat angles C4'-P-C4' energy: -41.586 flat angles P-C4'-P energy: -27.628 tors. eta vs tors. theta energy: -43.874 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -1093.027321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.027321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.027321 (E_RNA) where: Base-Base interactions energy: -657.906 where: short stacking energy: -276.079 Base-Backbone interact. energy: -0.613 local terms energy: -299.508215 where: bonds (distance) C4'-P energy: -50.799 bonds (distance) P-C4' energy: -52.294 flat angles C4'-P-C4' energy: -63.330 flat angles P-C4'-P energy: -47.118 tors. eta vs tors. theta energy: -85.967 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -1069.498445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.498445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.698445 (E_RNA) where: Base-Base interactions energy: -657.488 where: short stacking energy: -290.443 Base-Backbone interact. energy: -0.224 local terms energy: -274.986752 where: bonds (distance) C4'-P energy: -40.506 bonds (distance) P-C4' energy: -61.136 flat angles C4'-P-C4' energy: -57.664 flat angles P-C4'-P energy: -38.852 tors. eta vs tors. theta energy: -76.829 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -1045.741073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.741073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.541073 (E_RNA) where: Base-Base interactions energy: -655.850 where: short stacking energy: -281.079 Base-Backbone interact. energy: -0.193 local terms energy: -256.498629 where: bonds (distance) C4'-P energy: -45.644 bonds (distance) P-C4' energy: -44.918 flat angles C4'-P-C4' energy: -54.264 flat angles P-C4'-P energy: -36.747 tors. eta vs tors. theta energy: -74.925 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -1036.042562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.042562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.042562 (E_RNA) where: Base-Base interactions energy: -613.142 where: short stacking energy: -264.466 Base-Backbone interact. energy: -1.007 local terms energy: -286.893625 where: bonds (distance) C4'-P energy: -57.617 bonds (distance) P-C4' energy: -51.095 flat angles C4'-P-C4' energy: -56.451 flat angles P-C4'-P energy: -42.850 tors. eta vs tors. theta energy: -78.880 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -1008.406768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.406768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.606768 (E_RNA) where: Base-Base interactions energy: -616.496 where: short stacking energy: -257.222 Base-Backbone interact. energy: -0.564 local terms energy: -254.546766 where: bonds (distance) C4'-P energy: -49.576 bonds (distance) P-C4' energy: -44.903 flat angles C4'-P-C4' energy: -42.459 flat angles P-C4'-P energy: -43.259 tors. eta vs tors. theta energy: -74.350 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -874.849614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.849614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.649614 (E_RNA) where: Base-Base interactions energy: -498.371 where: short stacking energy: -221.881 Base-Backbone interact. energy: -0.372 local terms energy: -242.906783 where: bonds (distance) C4'-P energy: -43.146 bonds (distance) P-C4' energy: -49.046 flat angles C4'-P-C4' energy: -52.390 flat angles P-C4'-P energy: -30.663 tors. eta vs tors. theta energy: -67.661 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -874.206318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.206318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.006318 (E_RNA) where: Base-Base interactions energy: -492.658 where: short stacking energy: -222.751 Base-Backbone interact. energy: 0.166 local terms energy: -248.514707 where: bonds (distance) C4'-P energy: -45.639 bonds (distance) P-C4' energy: -51.509 flat angles C4'-P-C4' energy: -49.448 flat angles P-C4'-P energy: -37.179 tors. eta vs tors. theta energy: -64.740 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -857.834039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.834039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.034039 (E_RNA) where: Base-Base interactions energy: -506.654 where: short stacking energy: -197.775 Base-Backbone interact. energy: -1.334 local terms energy: -213.045604 where: bonds (distance) C4'-P energy: -42.487 bonds (distance) P-C4' energy: -43.214 flat angles C4'-P-C4' energy: -40.882 flat angles P-C4'-P energy: -30.870 tors. eta vs tors. theta energy: -55.592 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -816.645572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.645572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.245572 (E_RNA) where: Base-Base interactions energy: -469.911 where: short stacking energy: -190.366 Base-Backbone interact. energy: -0.791 local terms energy: -214.544061 where: bonds (distance) C4'-P energy: -42.899 bonds (distance) P-C4' energy: -45.144 flat angles C4'-P-C4' energy: -42.348 flat angles P-C4'-P energy: -31.899 tors. eta vs tors. theta energy: -52.254 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -798.184800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.184800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.184800 (E_RNA) where: Base-Base interactions energy: -458.726 where: short stacking energy: -186.669 Base-Backbone interact. energy: -2.080 local terms energy: -202.378883 where: bonds (distance) C4'-P energy: -34.187 bonds (distance) P-C4' energy: -38.313 flat angles C4'-P-C4' energy: -49.752 flat angles P-C4'-P energy: -33.080 tors. eta vs tors. theta energy: -47.046 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -1098.007422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.007422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.207422 (E_RNA) where: Base-Base interactions energy: -663.890 where: short stacking energy: -287.980 Base-Backbone interact. energy: -0.201 local terms energy: -297.116406 where: bonds (distance) C4'-P energy: -61.324 bonds (distance) P-C4' energy: -49.411 flat angles C4'-P-C4' energy: -58.125 flat angles P-C4'-P energy: -46.341 tors. eta vs tors. theta energy: -81.915 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -1066.435363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.435363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.635363 (E_RNA) where: Base-Base interactions energy: -634.366 where: short stacking energy: -258.123 Base-Backbone interact. energy: -1.267 local terms energy: -294.002248 where: bonds (distance) C4'-P energy: -62.634 bonds (distance) P-C4' energy: -52.249 flat angles C4'-P-C4' energy: -61.177 flat angles P-C4'-P energy: -40.917 tors. eta vs tors. theta energy: -77.026 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -1059.166156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.166156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.366156 (E_RNA) where: Base-Base interactions energy: -641.585 where: short stacking energy: -283.582 Base-Backbone interact. energy: -0.008 local terms energy: -280.772921 where: bonds (distance) C4'-P energy: -46.903 bonds (distance) P-C4' energy: -45.028 flat angles C4'-P-C4' energy: -60.486 flat angles P-C4'-P energy: -44.602 tors. eta vs tors. theta energy: -83.755 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -1043.708953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.708953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.708953 (E_RNA) where: Base-Base interactions energy: -641.305 where: short stacking energy: -273.576 Base-Backbone interact. energy: -0.869 local terms energy: -266.534801 where: bonds (distance) C4'-P energy: -44.501 bonds (distance) P-C4' energy: -44.379 flat angles C4'-P-C4' energy: -57.373 flat angles P-C4'-P energy: -41.988 tors. eta vs tors. theta energy: -78.293 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -1009.570765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.570765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.570765 (E_RNA) where: Base-Base interactions energy: -601.321 where: short stacking energy: -269.199 Base-Backbone interact. energy: 0.800 local terms energy: -274.049356 where: bonds (distance) C4'-P energy: -46.635 bonds (distance) P-C4' energy: -47.150 flat angles C4'-P-C4' energy: -55.522 flat angles P-C4'-P energy: -43.736 tors. eta vs tors. theta energy: -81.006 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -875.034738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.034738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.834738 (E_RNA) where: Base-Base interactions energy: -505.508 where: short stacking energy: -225.968 Base-Backbone interact. energy: -0.298 local terms energy: -236.028456 where: bonds (distance) C4'-P energy: -51.118 bonds (distance) P-C4' energy: -40.883 flat angles C4'-P-C4' energy: -53.883 flat angles P-C4'-P energy: -33.761 tors. eta vs tors. theta energy: -56.384 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -864.762298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.762298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.962298 (E_RNA) where: Base-Base interactions energy: -485.173 where: short stacking energy: -215.591 Base-Backbone interact. energy: -1.046 local terms energy: -241.743790 where: bonds (distance) C4'-P energy: -49.835 bonds (distance) P-C4' energy: -50.098 flat angles C4'-P-C4' energy: -56.429 flat angles P-C4'-P energy: -25.644 tors. eta vs tors. theta energy: -59.738 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -841.232786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.232786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.232786 (E_RNA) where: Base-Base interactions energy: -477.056 where: short stacking energy: -193.041 Base-Backbone interact. energy: -0.882 local terms energy: -228.294576 where: bonds (distance) C4'-P energy: -35.887 bonds (distance) P-C4' energy: -46.277 flat angles C4'-P-C4' energy: -53.786 flat angles P-C4'-P energy: -37.716 tors. eta vs tors. theta energy: -54.629 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -780.129177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.129177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.729177 (E_RNA) where: Base-Base interactions energy: -444.603 where: short stacking energy: -190.066 Base-Backbone interact. energy: -0.852 local terms energy: -203.274043 where: bonds (distance) C4'-P energy: -37.934 bonds (distance) P-C4' energy: -34.008 flat angles C4'-P-C4' energy: -53.450 flat angles P-C4'-P energy: -30.539 tors. eta vs tors. theta energy: -47.343 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -783.381839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.381839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.181839 (E_RNA) where: Base-Base interactions energy: -460.567 where: short stacking energy: -185.070 Base-Backbone interact. energy: -0.564 local terms energy: -189.050517 where: bonds (distance) C4'-P energy: -42.179 bonds (distance) P-C4' energy: -42.737 flat angles C4'-P-C4' energy: -37.646 flat angles P-C4'-P energy: -21.300 tors. eta vs tors. theta energy: -45.189 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -1093.074715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.074715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.274715 (E_RNA) where: Base-Base interactions energy: -664.903 where: short stacking energy: -278.101 Base-Backbone interact. energy: -0.093 local terms energy: -291.278708 where: bonds (distance) C4'-P energy: -47.859 bonds (distance) P-C4' energy: -58.770 flat angles C4'-P-C4' energy: -53.553 flat angles P-C4'-P energy: -50.288 tors. eta vs tors. theta energy: -80.809 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -1067.347717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.347717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.347717 (E_RNA) where: Base-Base interactions energy: -650.445 where: short stacking energy: -288.054 Base-Backbone interact. energy: -0.354 local terms energy: -281.548596 where: bonds (distance) C4'-P energy: -45.841 bonds (distance) P-C4' energy: -53.085 flat angles C4'-P-C4' energy: -60.784 flat angles P-C4'-P energy: -38.898 tors. eta vs tors. theta energy: -82.940 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -1049.552228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.552228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.752228 (E_RNA) where: Base-Base interactions energy: -631.477 where: short stacking energy: -277.410 Base-Backbone interact. energy: -0.080 local terms energy: -281.196169 where: bonds (distance) C4'-P energy: -43.631 bonds (distance) P-C4' energy: -56.207 flat angles C4'-P-C4' energy: -49.744 flat angles P-C4'-P energy: -43.386 tors. eta vs tors. theta energy: -88.228 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -1018.509715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.509715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.309715 (E_RNA) where: Base-Base interactions energy: -631.150 where: short stacking energy: -272.944 Base-Backbone interact. energy: -0.889 local terms energy: -253.270815 where: bonds (distance) C4'-P energy: -38.013 bonds (distance) P-C4' energy: -42.450 flat angles C4'-P-C4' energy: -58.270 flat angles P-C4'-P energy: -36.606 tors. eta vs tors. theta energy: -77.932 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -983.819843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.819843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.819843 (E_RNA) where: Base-Base interactions energy: -618.270 where: short stacking energy: -247.439 Base-Backbone interact. energy: -0.593 local terms energy: -229.956972 where: bonds (distance) C4'-P energy: -38.370 bonds (distance) P-C4' energy: -40.323 flat angles C4'-P-C4' energy: -49.162 flat angles P-C4'-P energy: -35.795 tors. eta vs tors. theta energy: -66.307 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -867.638447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.638447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.238447 (E_RNA) where: Base-Base interactions energy: -498.733 where: short stacking energy: -199.730 Base-Backbone interact. energy: -0.234 local terms energy: -237.271455 where: bonds (distance) C4'-P energy: -46.095 bonds (distance) P-C4' energy: -49.889 flat angles C4'-P-C4' energy: -48.957 flat angles P-C4'-P energy: -34.361 tors. eta vs tors. theta energy: -57.968 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -848.988197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.988197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.988197 (E_RNA) where: Base-Base interactions energy: -472.142 where: short stacking energy: -203.122 Base-Backbone interact. energy: -0.643 local terms energy: -241.203887 where: bonds (distance) C4'-P energy: -40.467 bonds (distance) P-C4' energy: -55.739 flat angles C4'-P-C4' energy: -49.655 flat angles P-C4'-P energy: -36.589 tors. eta vs tors. theta energy: -58.755 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -807.512773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.512773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.712773 (E_RNA) where: Base-Base interactions energy: -468.940 where: short stacking energy: -199.071 Base-Backbone interact. energy: -0.451 local terms energy: -210.321082 where: bonds (distance) C4'-P energy: -46.279 bonds (distance) P-C4' energy: -37.075 flat angles C4'-P-C4' energy: -48.222 flat angles P-C4'-P energy: -29.871 tors. eta vs tors. theta energy: -48.873 Dist. restrs. and SS energy: -127.800 (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: 425 Temperature: 1.300000 Total energy: -843.181593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.181593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.781593 (E_RNA) where: Base-Base interactions energy: -490.051 where: short stacking energy: -206.534 Base-Backbone interact. energy: -0.502 local terms energy: -221.228690 where: bonds (distance) C4'-P energy: -46.946 bonds (distance) P-C4' energy: -38.510 flat angles C4'-P-C4' energy: -49.973 flat angles P-C4'-P energy: -32.211 tors. eta vs tors. theta energy: -53.588 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -807.675426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.675426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.875426 (E_RNA) where: Base-Base interactions energy: -460.798 where: short stacking energy: -197.277 Base-Backbone interact. energy: -0.899 local terms energy: -209.178579 where: bonds (distance) C4'-P energy: -39.984 bonds (distance) P-C4' energy: -45.530 flat angles C4'-P-C4' energy: -35.505 flat angles P-C4'-P energy: -38.730 tors. eta vs tors. theta energy: -49.430 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -1101.136950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.136950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.136950 (E_RNA) where: Base-Base interactions energy: -676.081 where: short stacking energy: -291.626 Base-Backbone interact. energy: -1.260 local terms energy: -288.796120 where: bonds (distance) C4'-P energy: -48.919 bonds (distance) P-C4' energy: -56.841 flat angles C4'-P-C4' energy: -60.292 flat angles P-C4'-P energy: -44.753 tors. eta vs tors. theta energy: -77.991 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -1069.531136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.531136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.531136 (E_RNA) where: Base-Base interactions energy: -648.865 where: short stacking energy: -284.556 Base-Backbone interact. energy: -0.399 local terms energy: -285.267177 where: bonds (distance) C4'-P energy: -47.221 bonds (distance) P-C4' energy: -55.746 flat angles C4'-P-C4' energy: -62.011 flat angles P-C4'-P energy: -43.579 tors. eta vs tors. theta energy: -76.710 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -1045.335410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.335410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.135410 (E_RNA) where: Base-Base interactions energy: -635.283 where: short stacking energy: -283.333 Base-Backbone interact. energy: -0.577 local terms energy: -276.275473 where: bonds (distance) C4'-P energy: -45.430 bonds (distance) P-C4' energy: -50.576 flat angles C4'-P-C4' energy: -54.542 flat angles P-C4'-P energy: -44.583 tors. eta vs tors. theta energy: -81.144 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -1032.169060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.169060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.969060 (E_RNA) where: Base-Base interactions energy: -630.007 where: short stacking energy: -270.867 Base-Backbone interact. energy: -0.338 local terms energy: -268.623826 where: bonds (distance) C4'-P energy: -46.861 bonds (distance) P-C4' energy: -51.476 flat angles C4'-P-C4' energy: -57.067 flat angles P-C4'-P energy: -33.439 tors. eta vs tors. theta energy: -79.781 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -1013.216341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.216341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.216341 (E_RNA) where: Base-Base interactions energy: -618.267 where: short stacking energy: -279.736 Base-Backbone interact. energy: 0.145 local terms energy: -260.094613 where: bonds (distance) C4'-P energy: -49.356 bonds (distance) P-C4' energy: -46.649 flat angles C4'-P-C4' energy: -46.922 flat angles P-C4'-P energy: -40.363 tors. eta vs tors. theta energy: -76.804 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -895.472685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.472685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.672685 (E_RNA) where: Base-Base interactions energy: -505.302 where: short stacking energy: -216.453 Base-Backbone interact. energy: -0.239 local terms energy: -253.131277 where: bonds (distance) C4'-P energy: -50.264 bonds (distance) P-C4' energy: -52.564 flat angles C4'-P-C4' energy: -52.691 flat angles P-C4'-P energy: -36.701 tors. eta vs tors. theta energy: -60.911 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -839.033634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.033634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.833634 (E_RNA) where: Base-Base interactions energy: -485.825 where: short stacking energy: -212.239 Base-Backbone interact. energy: 0.696 local terms energy: -220.704536 where: bonds (distance) C4'-P energy: -44.190 bonds (distance) P-C4' energy: -34.050 flat angles C4'-P-C4' energy: -49.623 flat angles P-C4'-P energy: -36.532 tors. eta vs tors. theta energy: -56.309 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -818.087135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.087135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.087135 (E_RNA) where: Base-Base interactions energy: -468.052 where: short stacking energy: -214.366 Base-Backbone interact. energy: -1.685 local terms energy: -213.350333 where: bonds (distance) C4'-P energy: -47.922 bonds (distance) P-C4' energy: -34.617 flat angles C4'-P-C4' energy: -46.183 flat angles P-C4'-P energy: -35.714 tors. eta vs tors. theta energy: -48.916 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -810.470881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.470881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.070881 (E_RNA) where: Base-Base interactions energy: -464.546 where: short stacking energy: -182.885 Base-Backbone interact. energy: -0.841 local terms energy: -213.684693 where: bonds (distance) C4'-P energy: -36.562 bonds (distance) P-C4' energy: -44.693 flat angles C4'-P-C4' energy: -48.329 flat angles P-C4'-P energy: -39.615 tors. eta vs tors. theta energy: -44.486 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -790.892300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.892300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.692300 (E_RNA) where: Base-Base interactions energy: -440.295 where: short stacking energy: -184.698 Base-Backbone interact. energy: -1.792 local terms energy: -215.605514 where: bonds (distance) C4'-P energy: -45.702 bonds (distance) P-C4' energy: -41.491 flat angles C4'-P-C4' energy: -48.546 flat angles P-C4'-P energy: -33.230 tors. eta vs tors. theta energy: -46.636 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -1103.895735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.895735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.895735 (E_RNA) where: Base-Base interactions energy: -678.973 where: short stacking energy: -283.998 Base-Backbone interact. energy: -2.524 local terms energy: -287.398016 where: bonds (distance) C4'-P energy: -46.954 bonds (distance) P-C4' energy: -55.692 flat angles C4'-P-C4' energy: -63.657 flat angles P-C4'-P energy: -42.973 tors. eta vs tors. theta energy: -78.123 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -1051.712814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.712814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.912814 (E_RNA) where: Base-Base interactions energy: -615.824 where: short stacking energy: -264.143 Base-Backbone interact. energy: -0.866 local terms energy: -298.223067 where: bonds (distance) C4'-P energy: -58.030 bonds (distance) P-C4' energy: -51.853 flat angles C4'-P-C4' energy: -65.145 flat angles P-C4'-P energy: -47.564 tors. eta vs tors. theta energy: -75.631 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -1044.236369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.236369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.436369 (E_RNA) where: Base-Base interactions energy: -648.257 where: short stacking energy: -275.731 Base-Backbone interact. energy: -0.491 local terms energy: -258.688496 where: bonds (distance) C4'-P energy: -44.446 bonds (distance) P-C4' energy: -51.281 flat angles C4'-P-C4' energy: -55.542 flat angles P-C4'-P energy: -32.657 tors. eta vs tors. theta energy: -74.762 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -1041.475583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.475583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.475583 (E_RNA) where: Base-Base interactions energy: -634.914 where: short stacking energy: -279.530 Base-Backbone interact. energy: -0.581 local terms energy: -270.980905 where: bonds (distance) C4'-P energy: -46.779 bonds (distance) P-C4' energy: -46.066 flat angles C4'-P-C4' energy: -52.636 flat angles P-C4'-P energy: -39.053 tors. eta vs tors. theta energy: -86.447 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -1011.208066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.208066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.408066 (E_RNA) where: Base-Base interactions energy: -613.655 where: short stacking energy: -255.000 Base-Backbone interact. energy: -0.443 local terms energy: -260.310151 where: bonds (distance) C4'-P energy: -54.032 bonds (distance) P-C4' energy: -50.064 flat angles C4'-P-C4' energy: -41.610 flat angles P-C4'-P energy: -38.840 tors. eta vs tors. theta energy: -75.764 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -904.108649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.108649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.308649 (E_RNA) where: Base-Base interactions energy: -541.079 where: short stacking energy: -234.806 Base-Backbone interact. energy: 4.445 local terms energy: -230.674301 where: bonds (distance) C4'-P energy: -40.072 bonds (distance) P-C4' energy: -38.215 flat angles C4'-P-C4' energy: -54.575 flat angles P-C4'-P energy: -29.763 tors. eta vs tors. theta energy: -68.049 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -834.397756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.397756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.597756 (E_RNA) where: Base-Base interactions energy: -469.117 where: short stacking energy: -192.011 Base-Backbone interact. energy: -1.996 local terms energy: -226.484752 where: bonds (distance) C4'-P energy: -45.159 bonds (distance) P-C4' energy: -46.242 flat angles C4'-P-C4' energy: -54.101 flat angles P-C4'-P energy: -33.680 tors. eta vs tors. theta energy: -47.303 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -829.765544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.765544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.565544 (E_RNA) where: Base-Base interactions energy: -472.021 where: short stacking energy: -193.118 Base-Backbone interact. energy: -0.713 local terms energy: -223.831359 where: bonds (distance) C4'-P energy: -40.928 bonds (distance) P-C4' energy: -47.663 flat angles C4'-P-C4' energy: -52.384 flat angles P-C4'-P energy: -28.768 tors. eta vs tors. theta energy: -54.089 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -789.928802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.928802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.528802 (E_RNA) where: Base-Base interactions energy: -455.754 where: short stacking energy: -192.949 Base-Backbone interact. energy: -0.681 local terms energy: -202.093571 where: bonds (distance) C4'-P energy: -40.720 bonds (distance) P-C4' energy: -29.886 flat angles C4'-P-C4' energy: -47.390 flat angles P-C4'-P energy: -27.863 tors. eta vs tors. theta energy: -56.234 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -796.987743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.987743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.987743 (E_RNA) where: Base-Base interactions energy: -441.680 where: short stacking energy: -194.386 Base-Backbone interact. energy: -1.063 local terms energy: -219.244153 where: bonds (distance) C4'-P energy: -49.675 bonds (distance) P-C4' energy: -29.116 flat angles C4'-P-C4' energy: -57.748 flat angles P-C4'-P energy: -26.903 tors. eta vs tors. theta energy: -55.803 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -1091.642785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.642785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.842785 (E_RNA) where: Base-Base interactions energy: -675.098 where: short stacking energy: -267.215 Base-Backbone interact. energy: -0.109 local terms energy: -279.635870 where: bonds (distance) C4'-P energy: -52.294 bonds (distance) P-C4' energy: -52.623 flat angles C4'-P-C4' energy: -51.520 flat angles P-C4'-P energy: -45.534 tors. eta vs tors. theta energy: -77.664 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -1068.285118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.285118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.285118 (E_RNA) where: Base-Base interactions energy: -651.346 where: short stacking energy: -282.788 Base-Backbone interact. energy: -0.182 local terms energy: -281.756667 where: bonds (distance) C4'-P energy: -56.269 bonds (distance) P-C4' energy: -50.524 flat angles C4'-P-C4' energy: -58.893 flat angles P-C4'-P energy: -34.112 tors. eta vs tors. theta energy: -81.959 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -1034.448607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.448607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.448607 (E_RNA) where: Base-Base interactions energy: -634.737 where: short stacking energy: -254.739 Base-Backbone interact. energy: 0.108 local terms energy: -264.819543 where: bonds (distance) C4'-P energy: -51.204 bonds (distance) P-C4' energy: -42.317 flat angles C4'-P-C4' energy: -55.005 flat angles P-C4'-P energy: -39.503 tors. eta vs tors. theta energy: -76.791 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -1040.861347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.861347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.061347 (E_RNA) where: Base-Base interactions energy: -639.692 where: short stacking energy: -259.937 Base-Backbone interact. energy: -0.050 local terms energy: -264.319224 where: bonds (distance) C4'-P energy: -48.130 bonds (distance) P-C4' energy: -54.954 flat angles C4'-P-C4' energy: -61.713 flat angles P-C4'-P energy: -27.461 tors. eta vs tors. theta energy: -72.061 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -993.185746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.185746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.185746 (E_RNA) where: Base-Base interactions energy: -608.518 where: short stacking energy: -254.017 Base-Backbone interact. energy: -0.181 local terms energy: -249.486617 where: bonds (distance) C4'-P energy: -39.699 bonds (distance) P-C4' energy: -51.816 flat angles C4'-P-C4' energy: -52.007 flat angles P-C4'-P energy: -39.171 tors. eta vs tors. theta energy: -66.794 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -905.561020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.561020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.761020 (E_RNA) where: Base-Base interactions energy: -500.181 where: short stacking energy: -223.286 Base-Backbone interact. energy: -0.594 local terms energy: -267.985915 where: bonds (distance) C4'-P energy: -46.658 bonds (distance) P-C4' energy: -54.094 flat angles C4'-P-C4' energy: -55.525 flat angles P-C4'-P energy: -46.127 tors. eta vs tors. theta energy: -65.582 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -870.558434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.558434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.358434 (E_RNA) where: Base-Base interactions energy: -487.987 where: short stacking energy: -215.121 Base-Backbone interact. energy: -0.544 local terms energy: -248.827213 where: bonds (distance) C4'-P energy: -49.885 bonds (distance) P-C4' energy: -51.640 flat angles C4'-P-C4' energy: -53.490 flat angles P-C4'-P energy: -34.289 tors. eta vs tors. theta energy: -59.523 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -820.851350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.851350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.051350 (E_RNA) where: Base-Base interactions energy: -468.445 where: short stacking energy: -190.752 Base-Backbone interact. energy: 1.775 local terms energy: -217.381252 where: bonds (distance) C4'-P energy: -37.792 bonds (distance) P-C4' energy: -47.647 flat angles C4'-P-C4' energy: -45.396 flat angles P-C4'-P energy: -34.608 tors. eta vs tors. theta energy: -51.938 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -799.763055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.763055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.763055 (E_RNA) where: Base-Base interactions energy: -455.873 where: short stacking energy: -199.396 Base-Backbone interact. energy: -0.791 local terms energy: -217.098864 where: bonds (distance) C4'-P energy: -51.119 bonds (distance) P-C4' energy: -42.548 flat angles C4'-P-C4' energy: -44.171 flat angles P-C4'-P energy: -25.399 tors. eta vs tors. theta energy: -53.862 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -790.268010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.268010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.268010 (E_RNA) where: Base-Base interactions energy: -450.633 where: short stacking energy: -182.746 Base-Backbone interact. energy: -0.527 local terms energy: -204.108863 where: bonds (distance) C4'-P energy: -41.603 bonds (distance) P-C4' energy: -39.147 flat angles C4'-P-C4' energy: -47.484 flat angles P-C4'-P energy: -26.428 tors. eta vs tors. theta energy: -49.447 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -1085.493247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.493247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.693247 (E_RNA) where: Base-Base interactions energy: -669.090 where: short stacking energy: -281.496 Base-Backbone interact. energy: -0.671 local terms energy: -278.931778 where: bonds (distance) C4'-P energy: -51.453 bonds (distance) P-C4' energy: -50.703 flat angles C4'-P-C4' energy: -56.892 flat angles P-C4'-P energy: -44.640 tors. eta vs tors. theta energy: -75.245 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -1056.987927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.987927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.187927 (E_RNA) where: Base-Base interactions energy: -637.971 where: short stacking energy: -265.725 Base-Backbone interact. energy: -0.882 local terms energy: -281.334726 where: bonds (distance) C4'-P energy: -48.811 bonds (distance) P-C4' energy: -55.541 flat angles C4'-P-C4' energy: -61.326 flat angles P-C4'-P energy: -40.045 tors. eta vs tors. theta energy: -75.613 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -1046.699967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.699967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.899967 (E_RNA) where: Base-Base interactions energy: -652.794 where: short stacking energy: -271.662 Base-Backbone interact. energy: 2.557 local terms energy: -259.663186 where: bonds (distance) C4'-P energy: -41.156 bonds (distance) P-C4' energy: -46.278 flat angles C4'-P-C4' energy: -54.624 flat angles P-C4'-P energy: -43.339 tors. eta vs tors. theta energy: -74.265 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -1033.336984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.336984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.336984 (E_RNA) where: Base-Base interactions energy: -627.575 where: short stacking energy: -267.310 Base-Backbone interact. energy: -1.337 local terms energy: -269.424656 where: bonds (distance) C4'-P energy: -47.923 bonds (distance) P-C4' energy: -58.559 flat angles C4'-P-C4' energy: -59.595 flat angles P-C4'-P energy: -27.279 tors. eta vs tors. theta energy: -76.069 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -995.825016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.825016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.225016 (E_RNA) where: Base-Base interactions energy: -607.359 where: short stacking energy: -257.318 Base-Backbone interact. energy: -0.772 local terms energy: -258.093430 where: bonds (distance) C4'-P energy: -40.818 bonds (distance) P-C4' energy: -49.663 flat angles C4'-P-C4' energy: -53.995 flat angles P-C4'-P energy: -37.126 tors. eta vs tors. theta energy: -76.492 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -852.029719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.029719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.229719 (E_RNA) where: Base-Base interactions energy: -502.270 where: short stacking energy: -219.167 Base-Backbone interact. energy: -0.947 local terms energy: -212.011917 where: bonds (distance) C4'-P energy: -47.173 bonds (distance) P-C4' energy: -48.256 flat angles C4'-P-C4' energy: -45.786 flat angles P-C4'-P energy: -22.922 tors. eta vs tors. theta energy: -47.875 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -900.882450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.882450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.082450 (E_RNA) where: Base-Base interactions energy: -538.124 where: short stacking energy: -219.379 Base-Backbone interact. energy: -1.050 local terms energy: -224.908333 where: bonds (distance) C4'-P energy: -47.569 bonds (distance) P-C4' energy: -42.588 flat angles C4'-P-C4' energy: -46.937 flat angles P-C4'-P energy: -29.130 tors. eta vs tors. theta energy: -58.683 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -816.943938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.943938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.743938 (E_RNA) where: Base-Base interactions energy: -450.916 where: short stacking energy: -202.018 Base-Backbone interact. energy: -0.642 local terms energy: -232.186186 where: bonds (distance) C4'-P energy: -49.130 bonds (distance) P-C4' energy: -50.370 flat angles C4'-P-C4' energy: -47.184 flat angles P-C4'-P energy: -36.086 tors. eta vs tors. theta energy: -49.416 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -839.554409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.554409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.354409 (E_RNA) where: Base-Base interactions energy: -476.107 where: short stacking energy: -209.023 Base-Backbone interact. energy: -0.465 local terms energy: -229.782970 where: bonds (distance) C4'-P energy: -41.496 bonds (distance) P-C4' energy: -49.151 flat angles C4'-P-C4' energy: -42.565 flat angles P-C4'-P energy: -32.728 tors. eta vs tors. theta energy: -63.843 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -811.388231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.388231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.188231 (E_RNA) where: Base-Base interactions energy: -465.079 where: short stacking energy: -187.992 Base-Backbone interact. energy: -1.706 local terms energy: -211.403646 where: bonds (distance) C4'-P energy: -43.735 bonds (distance) P-C4' energy: -38.408 flat angles C4'-P-C4' energy: -46.656 flat angles P-C4'-P energy: -24.253 tors. eta vs tors. theta energy: -58.352 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -1095.756231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.756231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.556231 (E_RNA) where: Base-Base interactions energy: -691.607 where: short stacking energy: -287.389 Base-Backbone interact. energy: 1.595 local terms energy: -272.544193 where: bonds (distance) C4'-P energy: -53.612 bonds (distance) P-C4' energy: -49.255 flat angles C4'-P-C4' energy: -63.635 flat angles P-C4'-P energy: -33.336 tors. eta vs tors. theta energy: -72.707 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -1065.277960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.277960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.277960 (E_RNA) where: Base-Base interactions energy: -649.542 where: short stacking energy: -269.134 Base-Backbone interact. energy: -0.081 local terms energy: -280.655311 where: bonds (distance) C4'-P energy: -52.382 bonds (distance) P-C4' energy: -50.984 flat angles C4'-P-C4' energy: -63.407 flat angles P-C4'-P energy: -36.968 tors. eta vs tors. theta energy: -76.915 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -1039.829271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.829271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.629271 (E_RNA) where: Base-Base interactions energy: -624.250 where: short stacking energy: -253.371 Base-Backbone interact. energy: -0.314 local terms energy: -282.065547 where: bonds (distance) C4'-P energy: -46.602 bonds (distance) P-C4' energy: -49.643 flat angles C4'-P-C4' energy: -59.902 flat angles P-C4'-P energy: -43.986 tors. eta vs tors. theta energy: -81.932 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -1026.146714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.146714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.146714 (E_RNA) where: Base-Base interactions energy: -607.122 where: short stacking energy: -254.978 Base-Backbone interact. energy: -0.341 local terms energy: -283.683139 where: bonds (distance) C4'-P energy: -55.371 bonds (distance) P-C4' energy: -58.312 flat angles C4'-P-C4' energy: -57.970 flat angles P-C4'-P energy: -40.476 tors. eta vs tors. theta energy: -71.555 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -1006.099683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.099683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.299683 (E_RNA) where: Base-Base interactions energy: -594.396 where: short stacking energy: -254.851 Base-Backbone interact. energy: -1.491 local terms energy: -273.412351 where: bonds (distance) C4'-P energy: -56.618 bonds (distance) P-C4' energy: -39.214 flat angles C4'-P-C4' energy: -61.503 flat angles P-C4'-P energy: -38.554 tors. eta vs tors. theta energy: -77.523 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -875.584678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.584678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.784678 (E_RNA) where: Base-Base interactions energy: -499.078 where: short stacking energy: -222.531 Base-Backbone interact. energy: -1.203 local terms energy: -238.503962 where: bonds (distance) C4'-P energy: -54.784 bonds (distance) P-C4' energy: -43.247 flat angles C4'-P-C4' energy: -45.638 flat angles P-C4'-P energy: -34.486 tors. eta vs tors. theta energy: -60.349 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -887.262177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.262177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.462177 (E_RNA) where: Base-Base interactions energy: -517.162 where: short stacking energy: -214.603 Base-Backbone interact. energy: -0.120 local terms energy: -233.179714 where: bonds (distance) C4'-P energy: -54.031 bonds (distance) P-C4' energy: -42.846 flat angles C4'-P-C4' energy: -46.300 flat angles P-C4'-P energy: -25.605 tors. eta vs tors. theta energy: -64.398 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -830.434353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.434353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.234353 (E_RNA) where: Base-Base interactions energy: -472.851 where: short stacking energy: -197.622 Base-Backbone interact. energy: -2.262 local terms energy: -222.120590 where: bonds (distance) C4'-P energy: -48.571 bonds (distance) P-C4' energy: -36.457 flat angles C4'-P-C4' energy: -44.163 flat angles P-C4'-P energy: -42.563 tors. eta vs tors. theta energy: -50.366 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -811.035596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.035596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.835596 (E_RNA) where: Base-Base interactions energy: -465.989 where: short stacking energy: -202.731 Base-Backbone interact. energy: 2.180 local terms energy: -214.025938 where: bonds (distance) C4'-P energy: -44.975 bonds (distance) P-C4' energy: -41.616 flat angles C4'-P-C4' energy: -44.496 flat angles P-C4'-P energy: -21.062 tors. eta vs tors. theta energy: -61.878 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -785.932858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.932858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.932858 (E_RNA) where: Base-Base interactions energy: -442.659 where: short stacking energy: -173.314 Base-Backbone interact. energy: -1.740 local terms energy: -206.533725 where: bonds (distance) C4'-P energy: -46.153 bonds (distance) P-C4' energy: -40.175 flat angles C4'-P-C4' energy: -45.777 flat angles P-C4'-P energy: -33.553 tors. eta vs tors. theta energy: -40.875 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -1093.714389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.714389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.914389 (E_RNA) where: Base-Base interactions energy: -663.682 where: short stacking energy: -275.787 Base-Backbone interact. energy: -1.659 local terms energy: -291.573228 where: bonds (distance) C4'-P energy: -57.149 bonds (distance) P-C4' energy: -55.170 flat angles C4'-P-C4' energy: -64.445 flat angles P-C4'-P energy: -40.916 tors. eta vs tors. theta energy: -73.893 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -1061.373379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.373379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.573379 (E_RNA) where: Base-Base interactions energy: -640.428 where: short stacking energy: -276.076 Base-Backbone interact. energy: -1.127 local terms energy: -283.018039 where: bonds (distance) C4'-P energy: -55.898 bonds (distance) P-C4' energy: -48.138 flat angles C4'-P-C4' energy: -61.632 flat angles P-C4'-P energy: -38.979 tors. eta vs tors. theta energy: -78.371 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -1036.325931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.325931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.325931 (E_RNA) where: Base-Base interactions energy: -623.524 where: short stacking energy: -265.196 Base-Backbone interact. energy: -0.701 local terms energy: -277.101235 where: bonds (distance) C4'-P energy: -45.436 bonds (distance) P-C4' energy: -44.518 flat angles C4'-P-C4' energy: -65.070 flat angles P-C4'-P energy: -46.047 tors. eta vs tors. theta energy: -76.031 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -1019.521071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.521071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.721071 (E_RNA) where: Base-Base interactions energy: -611.197 where: short stacking energy: -256.309 Base-Backbone interact. energy: -1.681 local terms energy: -269.842203 where: bonds (distance) C4'-P energy: -44.925 bonds (distance) P-C4' energy: -52.900 flat angles C4'-P-C4' energy: -57.179 flat angles P-C4'-P energy: -45.025 tors. eta vs tors. theta energy: -69.813 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -1005.895450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.895450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.095450 (E_RNA) where: Base-Base interactions energy: -604.564 where: short stacking energy: -251.630 Base-Backbone interact. energy: -0.018 local terms energy: -264.513382 where: bonds (distance) C4'-P energy: -42.555 bonds (distance) P-C4' energy: -52.565 flat angles C4'-P-C4' energy: -56.713 flat angles P-C4'-P energy: -40.781 tors. eta vs tors. theta energy: -71.898 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -917.967046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.967046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.967046 (E_RNA) where: Base-Base interactions energy: -545.787 where: short stacking energy: -228.710 Base-Backbone interact. energy: -0.448 local terms energy: -236.731540 where: bonds (distance) C4'-P energy: -43.202 bonds (distance) P-C4' energy: -49.496 flat angles C4'-P-C4' energy: -45.423 flat angles P-C4'-P energy: -36.267 tors. eta vs tors. theta energy: -62.344 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -838.980175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.980175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.180175 (E_RNA) where: Base-Base interactions energy: -466.182 where: short stacking energy: -190.497 Base-Backbone interact. energy: 4.208 local terms energy: -240.205856 where: bonds (distance) C4'-P energy: -46.164 bonds (distance) P-C4' energy: -51.853 flat angles C4'-P-C4' energy: -53.234 flat angles P-C4'-P energy: -34.441 tors. eta vs tors. theta energy: -54.514 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -822.514559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.514559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.314559 (E_RNA) where: Base-Base interactions energy: -475.754 where: short stacking energy: -211.411 Base-Backbone interact. energy: -0.953 local terms energy: -212.607629 where: bonds (distance) C4'-P energy: -54.695 bonds (distance) P-C4' energy: -33.941 flat angles C4'-P-C4' energy: -43.025 flat angles P-C4'-P energy: -33.930 tors. eta vs tors. theta energy: -47.016 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -802.174889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.174889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.974889 (E_RNA) where: Base-Base interactions energy: -450.579 where: short stacking energy: -177.345 Base-Backbone interact. energy: -0.933 local terms energy: -217.463067 where: bonds (distance) C4'-P energy: -45.112 bonds (distance) P-C4' energy: -47.883 flat angles C4'-P-C4' energy: -47.474 flat angles P-C4'-P energy: -38.300 tors. eta vs tors. theta energy: -38.693 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -803.783040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.783040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.383040 (E_RNA) where: Base-Base interactions energy: -454.843 where: short stacking energy: -197.944 Base-Backbone interact. energy: 1.214 local terms energy: -218.754215 where: bonds (distance) C4'-P energy: -30.267 bonds (distance) P-C4' energy: -48.090 flat angles C4'-P-C4' energy: -45.647 flat angles P-C4'-P energy: -40.835 tors. eta vs tors. theta energy: -53.916 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -1102.933851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.933851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.133851 (E_RNA) where: Base-Base interactions energy: -674.301 where: short stacking energy: -270.736 Base-Backbone interact. energy: -0.585 local terms energy: -291.247382 where: bonds (distance) C4'-P energy: -57.323 bonds (distance) P-C4' energy: -51.322 flat angles C4'-P-C4' energy: -58.099 flat angles P-C4'-P energy: -45.898 tors. eta vs tors. theta energy: -78.605 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -1055.930301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.930301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.930301 (E_RNA) where: Base-Base interactions energy: -632.901 where: short stacking energy: -256.904 Base-Backbone interact. energy: -0.290 local terms energy: -287.739476 where: bonds (distance) C4'-P energy: -56.034 bonds (distance) P-C4' energy: -54.410 flat angles C4'-P-C4' energy: -59.145 flat angles P-C4'-P energy: -47.511 tors. eta vs tors. theta energy: -70.638 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -1068.175390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.175390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.375390 (E_RNA) where: Base-Base interactions energy: -661.673 where: short stacking energy: -274.113 Base-Backbone interact. energy: -1.089 local terms energy: -268.613533 where: bonds (distance) C4'-P energy: -49.110 bonds (distance) P-C4' energy: -48.016 flat angles C4'-P-C4' energy: -57.385 flat angles P-C4'-P energy: -39.057 tors. eta vs tors. theta energy: -75.045 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -1025.142434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.142434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.142434 (E_RNA) where: Base-Base interactions energy: -616.330 where: short stacking energy: -246.606 Base-Backbone interact. energy: -0.681 local terms energy: -273.131914 where: bonds (distance) C4'-P energy: -43.493 bonds (distance) P-C4' energy: -59.579 flat angles C4'-P-C4' energy: -58.972 flat angles P-C4'-P energy: -36.470 tors. eta vs tors. theta energy: -74.619 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -994.747084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.747084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.347084 (E_RNA) where: Base-Base interactions energy: -610.017 where: short stacking energy: -270.195 Base-Backbone interact. energy: -0.337 local terms energy: -252.992978 where: bonds (distance) C4'-P energy: -49.433 bonds (distance) P-C4' energy: -29.386 flat angles C4'-P-C4' energy: -53.642 flat angles P-C4'-P energy: -45.070 tors. eta vs tors. theta energy: -75.462 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -932.186941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.186941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.186941 (E_RNA) where: Base-Base interactions energy: -552.682 where: short stacking energy: -244.028 Base-Backbone interact. energy: -0.141 local terms energy: -244.363619 where: bonds (distance) C4'-P energy: -51.243 bonds (distance) P-C4' energy: -43.585 flat angles C4'-P-C4' energy: -49.099 flat angles P-C4'-P energy: -37.320 tors. eta vs tors. theta energy: -63.117 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -843.921335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.921335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.721335 (E_RNA) where: Base-Base interactions energy: -490.829 where: short stacking energy: -203.718 Base-Backbone interact. energy: 2.527 local terms energy: -222.419365 where: bonds (distance) C4'-P energy: -37.328 bonds (distance) P-C4' energy: -44.353 flat angles C4'-P-C4' energy: -50.559 flat angles P-C4'-P energy: -36.051 tors. eta vs tors. theta energy: -54.129 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -844.670592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.670592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.670592 (E_RNA) where: Base-Base interactions energy: -483.255 where: short stacking energy: -203.489 Base-Backbone interact. energy: 0.981 local terms energy: -227.396606 where: bonds (distance) C4'-P energy: -43.292 bonds (distance) P-C4' energy: -43.970 flat angles C4'-P-C4' energy: -53.069 flat angles P-C4'-P energy: -35.478 tors. eta vs tors. theta energy: -51.587 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -813.775627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.775627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.575627 (E_RNA) where: Base-Base interactions energy: -457.674 where: short stacking energy: -192.046 Base-Backbone interact. energy: 1.820 local terms energy: -224.721975 where: bonds (distance) C4'-P energy: -41.199 bonds (distance) P-C4' energy: -46.827 flat angles C4'-P-C4' energy: -50.026 flat angles P-C4'-P energy: -37.686 tors. eta vs tors. theta energy: -48.985 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -789.434904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.434904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.034904 (E_RNA) where: Base-Base interactions energy: -439.398 where: short stacking energy: -185.684 Base-Backbone interact. energy: -1.866 local terms energy: -216.771123 where: bonds (distance) C4'-P energy: -37.819 bonds (distance) P-C4' energy: -48.739 flat angles C4'-P-C4' energy: -49.084 flat angles P-C4'-P energy: -30.074 tors. eta vs tors. theta energy: -51.055 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -1108.883962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.883962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.083962 (E_RNA) where: Base-Base interactions energy: -662.817 where: short stacking energy: -279.844 Base-Backbone interact. energy: -0.569 local terms energy: -308.698179 where: bonds (distance) C4'-P energy: -54.384 bonds (distance) P-C4' energy: -58.783 flat angles C4'-P-C4' energy: -63.800 flat angles P-C4'-P energy: -49.426 tors. eta vs tors. theta energy: -82.304 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -1068.310220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.310220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.310220 (E_RNA) where: Base-Base interactions energy: -657.004 where: short stacking energy: -270.674 Base-Backbone interact. energy: -0.667 local terms energy: -275.639704 where: bonds (distance) C4'-P energy: -50.751 bonds (distance) P-C4' energy: -46.911 flat angles C4'-P-C4' energy: -61.390 flat angles P-C4'-P energy: -41.105 tors. eta vs tors. theta energy: -75.482 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -1030.414645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.414645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.614645 (E_RNA) where: Base-Base interactions energy: -624.024 where: short stacking energy: -256.280 Base-Backbone interact. energy: 0.212 local terms energy: -269.803045 where: bonds (distance) C4'-P energy: -47.313 bonds (distance) P-C4' energy: -51.852 flat angles C4'-P-C4' energy: -60.073 flat angles P-C4'-P energy: -34.195 tors. eta vs tors. theta energy: -76.370 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -1037.306459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.306459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.906459 (E_RNA) where: Base-Base interactions energy: -622.648 where: short stacking energy: -263.821 Base-Backbone interact. energy: -0.342 local terms energy: -282.916559 where: bonds (distance) C4'-P energy: -50.279 bonds (distance) P-C4' energy: -56.638 flat angles C4'-P-C4' energy: -61.767 flat angles P-C4'-P energy: -37.429 tors. eta vs tors. theta energy: -76.804 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -997.942400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.942400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.142400 (E_RNA) where: Base-Base interactions energy: -603.922 where: short stacking energy: -243.705 Base-Backbone interact. energy: 0.015 local terms energy: -257.235378 where: bonds (distance) C4'-P energy: -40.792 bonds (distance) P-C4' energy: -52.947 flat angles C4'-P-C4' energy: -54.529 flat angles P-C4'-P energy: -40.312 tors. eta vs tors. theta energy: -68.656 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -902.134789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.134789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.934789 (E_RNA) where: Base-Base interactions energy: -517.762 where: short stacking energy: -237.465 Base-Backbone interact. energy: -0.601 local terms energy: -250.571268 where: bonds (distance) C4'-P energy: -42.731 bonds (distance) P-C4' energy: -48.780 flat angles C4'-P-C4' energy: -51.564 flat angles P-C4'-P energy: -41.447 tors. eta vs tors. theta energy: -66.049 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -914.023817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.023817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.223817 (E_RNA) where: Base-Base interactions energy: -528.344 where: short stacking energy: -217.059 Base-Backbone interact. energy: -0.446 local terms energy: -248.433761 where: bonds (distance) C4'-P energy: -43.731 bonds (distance) P-C4' energy: -45.818 flat angles C4'-P-C4' energy: -53.300 flat angles P-C4'-P energy: -41.658 tors. eta vs tors. theta energy: -63.928 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -829.781649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.781649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.381649 (E_RNA) where: Base-Base interactions energy: -502.669 where: short stacking energy: -212.650 Base-Backbone interact. energy: -1.026 local terms energy: -194.686729 where: bonds (distance) C4'-P energy: -16.060 bonds (distance) P-C4' energy: -41.265 flat angles C4'-P-C4' energy: -54.342 flat angles P-C4'-P energy: -29.706 tors. eta vs tors. theta energy: -53.315 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -807.411375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.411375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.211375 (E_RNA) where: Base-Base interactions energy: -439.301 where: short stacking energy: -192.187 Base-Backbone interact. energy: -1.534 local terms energy: -233.376102 where: bonds (distance) C4'-P energy: -42.249 bonds (distance) P-C4' energy: -45.260 flat angles C4'-P-C4' energy: -53.039 flat angles P-C4'-P energy: -32.809 tors. eta vs tors. theta energy: -60.019 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -768.290547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.290547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.090547 (E_RNA) where: Base-Base interactions energy: -441.418 where: short stacking energy: -174.598 Base-Backbone interact. energy: -0.080 local terms energy: -193.592924 where: bonds (distance) C4'-P energy: -29.320 bonds (distance) P-C4' energy: -46.032 flat angles C4'-P-C4' energy: -44.454 flat angles P-C4'-P energy: -31.618 tors. eta vs tors. theta energy: -42.168 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -1093.323991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.323991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.123991 (E_RNA) where: Base-Base interactions energy: -685.384 where: short stacking energy: -279.575 Base-Backbone interact. energy: -2.198 local terms energy: -272.541969 where: bonds (distance) C4'-P energy: -49.416 bonds (distance) P-C4' energy: -49.727 flat angles C4'-P-C4' energy: -54.351 flat angles P-C4'-P energy: -44.115 tors. eta vs tors. theta energy: -74.934 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -1056.616342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.616342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.616342 (E_RNA) where: Base-Base interactions energy: -646.063 where: short stacking energy: -263.357 Base-Backbone interact. energy: 2.263 local terms energy: -277.816590 where: bonds (distance) C4'-P energy: -48.609 bonds (distance) P-C4' energy: -59.103 flat angles C4'-P-C4' energy: -62.768 flat angles P-C4'-P energy: -32.542 tors. eta vs tors. theta energy: -74.794 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -1035.093089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.093089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.293089 (E_RNA) where: Base-Base interactions energy: -637.748 where: short stacking energy: -276.749 Base-Backbone interact. energy: -0.419 local terms energy: -260.125359 where: bonds (distance) C4'-P energy: -47.002 bonds (distance) P-C4' energy: -39.642 flat angles C4'-P-C4' energy: -56.627 flat angles P-C4'-P energy: -35.850 tors. eta vs tors. theta energy: -81.004 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -1020.715256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.715256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.915256 (E_RNA) where: Base-Base interactions energy: -630.472 where: short stacking energy: -256.619 Base-Backbone interact. energy: -1.057 local terms energy: -252.386941 where: bonds (distance) C4'-P energy: -46.604 bonds (distance) P-C4' energy: -41.155 flat angles C4'-P-C4' energy: -58.318 flat angles P-C4'-P energy: -35.761 tors. eta vs tors. theta energy: -70.549 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -1002.098309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.098309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.098309 (E_RNA) where: Base-Base interactions energy: -606.828 where: short stacking energy: -241.325 Base-Backbone interact. energy: 3.155 local terms energy: -263.424725 where: bonds (distance) C4'-P energy: -49.623 bonds (distance) P-C4' energy: -46.626 flat angles C4'-P-C4' energy: -60.663 flat angles P-C4'-P energy: -33.697 tors. eta vs tors. theta energy: -72.815 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -873.139430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.139430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.539430 (E_RNA) where: Base-Base interactions energy: -510.000 where: short stacking energy: -228.319 Base-Backbone interact. energy: 1.009 local terms energy: -234.548667 where: bonds (distance) C4'-P energy: -45.963 bonds (distance) P-C4' energy: -50.532 flat angles C4'-P-C4' energy: -47.527 flat angles P-C4'-P energy: -26.769 tors. eta vs tors. theta energy: -63.758 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -907.232696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.232696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.432696 (E_RNA) where: Base-Base interactions energy: -545.788 where: short stacking energy: -223.180 Base-Backbone interact. energy: -0.384 local terms energy: -224.260455 where: bonds (distance) C4'-P energy: -35.778 bonds (distance) P-C4' energy: -47.075 flat angles C4'-P-C4' energy: -55.675 flat angles P-C4'-P energy: -33.723 tors. eta vs tors. theta energy: -52.010 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -845.614636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.614636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.414636 (E_RNA) where: Base-Base interactions energy: -480.684 where: short stacking energy: -207.114 Base-Backbone interact. energy: 0.119 local terms energy: -231.849404 where: bonds (distance) C4'-P energy: -48.252 bonds (distance) P-C4' energy: -46.531 flat angles C4'-P-C4' energy: -51.211 flat angles P-C4'-P energy: -31.740 tors. eta vs tors. theta energy: -54.115 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -845.690056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.690056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.490056 (E_RNA) where: Base-Base interactions energy: -483.907 where: short stacking energy: -213.982 Base-Backbone interact. energy: -0.313 local terms energy: -228.269996 where: bonds (distance) C4'-P energy: -48.087 bonds (distance) P-C4' energy: -41.584 flat angles C4'-P-C4' energy: -51.853 flat angles P-C4'-P energy: -28.030 tors. eta vs tors. theta energy: -58.716 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -782.194074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.194074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.394074 (E_RNA) where: Base-Base interactions energy: -455.973 where: short stacking energy: -197.005 Base-Backbone interact. energy: 0.167 local terms energy: -189.587993 where: bonds (distance) C4'-P energy: -35.676 bonds (distance) P-C4' energy: -44.579 flat angles C4'-P-C4' energy: -43.189 flat angles P-C4'-P energy: -19.914 tors. eta vs tors. theta energy: -46.230 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -1101.630409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.630409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.630409 (E_RNA) where: Base-Base interactions energy: -677.489 where: short stacking energy: -288.552 Base-Backbone interact. energy: -1.118 local terms energy: -288.023111 where: bonds (distance) C4'-P energy: -39.038 bonds (distance) P-C4' energy: -58.603 flat angles C4'-P-C4' energy: -63.129 flat angles P-C4'-P energy: -40.727 tors. eta vs tors. theta energy: -86.526 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -1074.071832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.071832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.271832 (E_RNA) where: Base-Base interactions energy: -659.289 where: short stacking energy: -277.349 Base-Backbone interact. energy: 1.610 local terms energy: -279.592298 where: bonds (distance) C4'-P energy: -56.139 bonds (distance) P-C4' energy: -49.581 flat angles C4'-P-C4' energy: -56.791 flat angles P-C4'-P energy: -38.823 tors. eta vs tors. theta energy: -78.257 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -1055.253524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.253524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.453524 (E_RNA) where: Base-Base interactions energy: -649.914 where: short stacking energy: -257.944 Base-Backbone interact. energy: -0.771 local terms energy: -267.768284 where: bonds (distance) C4'-P energy: -47.425 bonds (distance) P-C4' energy: -43.128 flat angles C4'-P-C4' energy: -60.548 flat angles P-C4'-P energy: -38.726 tors. eta vs tors. theta energy: -77.941 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -1025.930608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.930608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.130608 (E_RNA) where: Base-Base interactions energy: -621.239 where: short stacking energy: -246.450 Base-Backbone interact. energy: -0.274 local terms energy: -267.617757 where: bonds (distance) C4'-P energy: -48.814 bonds (distance) P-C4' energy: -46.846 flat angles C4'-P-C4' energy: -59.173 flat angles P-C4'-P energy: -41.769 tors. eta vs tors. theta energy: -71.016 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -1001.162777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.162777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.162777 (E_RNA) where: Base-Base interactions energy: -606.864 where: short stacking energy: -255.301 Base-Backbone interact. energy: -0.717 local terms energy: -258.581040 where: bonds (distance) C4'-P energy: -45.282 bonds (distance) P-C4' energy: -47.477 flat angles C4'-P-C4' energy: -54.454 flat angles P-C4'-P energy: -32.508 tors. eta vs tors. theta energy: -78.861 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -913.631882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.631882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.631882 (E_RNA) where: Base-Base interactions energy: -534.589 where: short stacking energy: -230.714 Base-Backbone interact. energy: -1.062 local terms energy: -242.980459 where: bonds (distance) C4'-P energy: -30.219 bonds (distance) P-C4' energy: -53.935 flat angles C4'-P-C4' energy: -56.086 flat angles P-C4'-P energy: -35.128 tors. eta vs tors. theta energy: -67.612 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -847.876985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.876985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.676985 (E_RNA) where: Base-Base interactions energy: -487.060 where: short stacking energy: -217.248 Base-Backbone interact. energy: -1.757 local terms energy: -225.859599 where: bonds (distance) C4'-P energy: -42.087 bonds (distance) P-C4' energy: -49.711 flat angles C4'-P-C4' energy: -42.970 flat angles P-C4'-P energy: -30.343 tors. eta vs tors. theta energy: -60.750 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -853.939394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.939394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.939394 (E_RNA) where: Base-Base interactions energy: -480.539 where: short stacking energy: -197.604 Base-Backbone interact. energy: -0.943 local terms energy: -237.457189 where: bonds (distance) C4'-P energy: -46.021 bonds (distance) P-C4' energy: -44.665 flat angles C4'-P-C4' energy: -47.564 flat angles P-C4'-P energy: -35.035 tors. eta vs tors. theta energy: -64.172 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -824.322384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.322384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.522384 (E_RNA) where: Base-Base interactions energy: -472.564 where: short stacking energy: -202.337 Base-Backbone interact. energy: -1.573 local terms energy: -213.385912 where: bonds (distance) C4'-P energy: -36.785 bonds (distance) P-C4' energy: -52.530 flat angles C4'-P-C4' energy: -48.980 flat angles P-C4'-P energy: -28.734 tors. eta vs tors. theta energy: -46.357 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -772.288000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.288000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.088000 (E_RNA) where: Base-Base interactions energy: -440.043 where: short stacking energy: -170.304 Base-Backbone interact. energy: -0.380 local terms energy: -198.664494 where: bonds (distance) C4'-P energy: -42.921 bonds (distance) P-C4' energy: -44.811 flat angles C4'-P-C4' energy: -48.861 flat angles P-C4'-P energy: -21.018 tors. eta vs tors. theta energy: -41.054 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -1102.738327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.738327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.938327 (E_RNA) where: Base-Base interactions energy: -675.933 where: short stacking energy: -288.744 Base-Backbone interact. energy: -0.991 local terms energy: -289.014535 where: bonds (distance) C4'-P energy: -52.376 bonds (distance) P-C4' energy: -51.160 flat angles C4'-P-C4' energy: -62.326 flat angles P-C4'-P energy: -40.764 tors. eta vs tors. theta energy: -82.388 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -1054.768664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.768664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.968664 (E_RNA) where: Base-Base interactions energy: -661.360 where: short stacking energy: -282.264 Base-Backbone interact. energy: -1.209 local terms energy: -255.399460 where: bonds (distance) C4'-P energy: -44.153 bonds (distance) P-C4' energy: -47.514 flat angles C4'-P-C4' energy: -51.381 flat angles P-C4'-P energy: -35.988 tors. eta vs tors. theta energy: -76.363 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -1050.357935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.357935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.557935 (E_RNA) where: Base-Base interactions energy: -648.563 where: short stacking energy: -270.174 Base-Backbone interact. energy: 0.090 local terms energy: -265.084658 where: bonds (distance) C4'-P energy: -35.176 bonds (distance) P-C4' energy: -55.418 flat angles C4'-P-C4' energy: -55.574 flat angles P-C4'-P energy: -42.687 tors. eta vs tors. theta energy: -76.230 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -993.875156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.875156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.075156 (E_RNA) where: Base-Base interactions energy: -591.049 where: short stacking energy: -235.418 Base-Backbone interact. energy: -0.763 local terms energy: -265.262901 where: bonds (distance) C4'-P energy: -46.090 bonds (distance) P-C4' energy: -52.056 flat angles C4'-P-C4' energy: -53.030 flat angles P-C4'-P energy: -41.085 tors. eta vs tors. theta energy: -73.001 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -980.780956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.780956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.580956 (E_RNA) where: Base-Base interactions energy: -597.022 where: short stacking energy: -253.100 Base-Backbone interact. energy: -0.300 local terms energy: -250.258771 where: bonds (distance) C4'-P energy: -50.450 bonds (distance) P-C4' energy: -45.114 flat angles C4'-P-C4' energy: -50.569 flat angles P-C4'-P energy: -33.151 tors. eta vs tors. theta energy: -70.974 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -979.749758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.749758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.749758 (E_RNA) where: Base-Base interactions energy: -590.672 where: short stacking energy: -246.244 Base-Backbone interact. energy: -0.622 local terms energy: -253.456570 where: bonds (distance) C4'-P energy: -39.241 bonds (distance) P-C4' energy: -55.723 flat angles C4'-P-C4' energy: -52.594 flat angles P-C4'-P energy: -34.433 tors. eta vs tors. theta energy: -71.466 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -851.586566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.586566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.586566 (E_RNA) where: Base-Base interactions energy: -502.361 where: short stacking energy: -218.978 Base-Backbone interact. energy: -0.447 local terms energy: -213.778325 where: bonds (distance) C4'-P energy: -47.796 bonds (distance) P-C4' energy: -32.168 flat angles C4'-P-C4' energy: -43.913 flat angles P-C4'-P energy: -29.431 tors. eta vs tors. theta energy: -60.471 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -844.538303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.538303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.738303 (E_RNA) where: Base-Base interactions energy: -479.502 where: short stacking energy: -214.819 Base-Backbone interact. energy: -0.331 local terms energy: -227.905149 where: bonds (distance) C4'-P energy: -32.378 bonds (distance) P-C4' energy: -53.216 flat angles C4'-P-C4' energy: -47.966 flat angles P-C4'-P energy: -34.613 tors. eta vs tors. theta energy: -59.732 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -809.053308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.053308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.853308 (E_RNA) where: Base-Base interactions energy: -458.457 where: short stacking energy: -184.522 Base-Backbone interact. energy: 1.477 local terms energy: -218.873263 where: bonds (distance) C4'-P energy: -43.852 bonds (distance) P-C4' energy: -42.479 flat angles C4'-P-C4' energy: -53.094 flat angles P-C4'-P energy: -33.569 tors. eta vs tors. theta energy: -45.879 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -758.076130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.076130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.876130 (E_RNA) where: Base-Base interactions energy: -428.415 where: short stacking energy: -186.518 Base-Backbone interact. energy: -0.396 local terms energy: -196.064851 where: bonds (distance) C4'-P energy: -35.205 bonds (distance) P-C4' energy: -44.344 flat angles C4'-P-C4' energy: -44.031 flat angles P-C4'-P energy: -26.565 tors. eta vs tors. theta energy: -45.920 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -1119.302519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.302519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.502519 (E_RNA) where: Base-Base interactions energy: -693.027 where: short stacking energy: -303.949 Base-Backbone interact. energy: -0.554 local terms energy: -288.921018 where: bonds (distance) C4'-P energy: -55.685 bonds (distance) P-C4' energy: -44.341 flat angles C4'-P-C4' energy: -62.719 flat angles P-C4'-P energy: -38.551 tors. eta vs tors. theta energy: -87.626 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -1055.977949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.977949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.177949 (E_RNA) where: Base-Base interactions energy: -653.091 where: short stacking energy: -287.750 Base-Backbone interact. energy: 0.467 local terms energy: -266.553533 where: bonds (distance) C4'-P energy: -47.282 bonds (distance) P-C4' energy: -46.806 flat angles C4'-P-C4' energy: -61.356 flat angles P-C4'-P energy: -31.902 tors. eta vs tors. theta energy: -79.209 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -1047.915961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.915961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.915961 (E_RNA) where: Base-Base interactions energy: -635.948 where: short stacking energy: -270.450 Base-Backbone interact. energy: -1.432 local terms energy: -275.536271 where: bonds (distance) C4'-P energy: -38.134 bonds (distance) P-C4' energy: -49.172 flat angles C4'-P-C4' energy: -62.015 flat angles P-C4'-P energy: -45.306 tors. eta vs tors. theta energy: -80.910 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -992.898945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.898945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.498945 (E_RNA) where: Base-Base interactions energy: -586.516 where: short stacking energy: -248.717 Base-Backbone interact. energy: -0.300 local terms energy: -274.683368 where: bonds (distance) C4'-P energy: -51.339 bonds (distance) P-C4' energy: -52.643 flat angles C4'-P-C4' energy: -51.749 flat angles P-C4'-P energy: -48.278 tors. eta vs tors. theta energy: -70.674 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -972.053598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.053598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.853598 (E_RNA) where: Base-Base interactions energy: -584.675 where: short stacking energy: -255.988 Base-Backbone interact. energy: -0.481 local terms energy: -253.697654 where: bonds (distance) C4'-P energy: -51.735 bonds (distance) P-C4' energy: -34.984 flat angles C4'-P-C4' energy: -54.013 flat angles P-C4'-P energy: -41.034 tors. eta vs tors. theta energy: -71.931 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -989.371152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.371152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.371152 (E_RNA) where: Base-Base interactions energy: -603.158 where: short stacking energy: -247.568 Base-Backbone interact. energy: -0.036 local terms energy: -251.177719 where: bonds (distance) C4'-P energy: -44.899 bonds (distance) P-C4' energy: -46.985 flat angles C4'-P-C4' energy: -52.293 flat angles P-C4'-P energy: -34.784 tors. eta vs tors. theta energy: -72.216 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -848.800484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.800484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.000484 (E_RNA) where: Base-Base interactions energy: -486.375 where: short stacking energy: -218.557 Base-Backbone interact. energy: 2.590 local terms energy: -228.215932 where: bonds (distance) C4'-P energy: -44.254 bonds (distance) P-C4' energy: -54.149 flat angles C4'-P-C4' energy: -50.377 flat angles P-C4'-P energy: -24.089 tors. eta vs tors. theta energy: -55.346 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -817.667795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.667795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.467795 (E_RNA) where: Base-Base interactions energy: -493.011 where: short stacking energy: -206.993 Base-Backbone interact. energy: 0.134 local terms energy: -200.591317 where: bonds (distance) C4'-P energy: -41.316 bonds (distance) P-C4' energy: -35.602 flat angles C4'-P-C4' energy: -48.143 flat angles P-C4'-P energy: -32.365 tors. eta vs tors. theta energy: -43.164 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -830.086870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.086870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.886870 (E_RNA) where: Base-Base interactions energy: -468.745 where: short stacking energy: -209.411 Base-Backbone interact. energy: -0.978 local terms energy: -227.163567 where: bonds (distance) C4'-P energy: -30.980 bonds (distance) P-C4' energy: -45.231 flat angles C4'-P-C4' energy: -53.676 flat angles P-C4'-P energy: -31.573 tors. eta vs tors. theta energy: -65.704 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -785.424622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.424622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.424622 (E_RNA) where: Base-Base interactions energy: -454.878 where: short stacking energy: -179.874 Base-Backbone interact. energy: 0.271 local terms energy: -195.818415 where: bonds (distance) C4'-P energy: -28.998 bonds (distance) P-C4' energy: -48.581 flat angles C4'-P-C4' energy: -44.750 flat angles P-C4'-P energy: -24.731 tors. eta vs tors. theta energy: -48.758 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -1087.586669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.586669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.786669 (E_RNA) where: Base-Base interactions energy: -663.690 where: short stacking energy: -299.896 Base-Backbone interact. energy: -0.764 local terms energy: -286.332365 where: bonds (distance) C4'-P energy: -48.347 bonds (distance) P-C4' energy: -52.799 flat angles C4'-P-C4' energy: -59.430 flat angles P-C4'-P energy: -44.120 tors. eta vs tors. theta energy: -81.635 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -1074.446036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.446036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.646036 (E_RNA) where: Base-Base interactions energy: -650.348 where: short stacking energy: -281.689 Base-Backbone interact. energy: -0.937 local terms energy: -286.360927 where: bonds (distance) C4'-P energy: -53.582 bonds (distance) P-C4' energy: -54.153 flat angles C4'-P-C4' energy: -58.473 flat angles P-C4'-P energy: -35.221 tors. eta vs tors. theta energy: -84.933 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -1034.152304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.152304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.152304 (E_RNA) where: Base-Base interactions energy: -633.327 where: short stacking energy: -279.127 Base-Backbone interact. energy: -0.441 local terms energy: -265.383946 where: bonds (distance) C4'-P energy: -41.179 bonds (distance) P-C4' energy: -50.465 flat angles C4'-P-C4' energy: -64.343 flat angles P-C4'-P energy: -31.101 tors. eta vs tors. theta energy: -78.297 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -1003.889423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.889423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.889423 (E_RNA) where: Base-Base interactions energy: -595.670 where: short stacking energy: -249.335 Base-Backbone interact. energy: 1.108 local terms energy: -274.327265 where: bonds (distance) C4'-P energy: -48.463 bonds (distance) P-C4' energy: -52.662 flat angles C4'-P-C4' energy: -63.667 flat angles P-C4'-P energy: -38.332 tors. eta vs tors. theta energy: -71.203 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -1017.578988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.578988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.578988 (E_RNA) where: Base-Base interactions energy: -623.375 where: short stacking energy: -264.521 Base-Backbone interact. energy: 1.806 local terms energy: -261.010558 where: bonds (distance) C4'-P energy: -51.179 bonds (distance) P-C4' energy: -49.493 flat angles C4'-P-C4' energy: -56.012 flat angles P-C4'-P energy: -33.032 tors. eta vs tors. theta energy: -71.295 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -936.458315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.458315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.258315 (E_RNA) where: Base-Base interactions energy: -568.838 where: short stacking energy: -241.770 Base-Backbone interact. energy: -1.044 local terms energy: -233.376361 where: bonds (distance) C4'-P energy: -37.222 bonds (distance) P-C4' energy: -52.116 flat angles C4'-P-C4' energy: -47.540 flat angles P-C4'-P energy: -30.871 tors. eta vs tors. theta energy: -65.628 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -829.677003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.677003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.677003 (E_RNA) where: Base-Base interactions energy: -482.343 where: short stacking energy: -217.510 Base-Backbone interact. energy: -0.689 local terms energy: -211.645424 where: bonds (distance) C4'-P energy: -40.138 bonds (distance) P-C4' energy: -37.465 flat angles C4'-P-C4' energy: -56.078 flat angles P-C4'-P energy: -23.224 tors. eta vs tors. theta energy: -54.740 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -846.251232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.251232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.651232 (E_RNA) where: Base-Base interactions energy: -482.222 where: short stacking energy: -205.953 Base-Backbone interact. energy: -0.381 local terms energy: -234.048279 where: bonds (distance) C4'-P energy: -41.375 bonds (distance) P-C4' energy: -45.702 flat angles C4'-P-C4' energy: -59.684 flat angles P-C4'-P energy: -31.248 tors. eta vs tors. theta energy: -56.039 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -808.349401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.349401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.549401 (E_RNA) where: Base-Base interactions energy: -450.755 where: short stacking energy: -191.520 Base-Backbone interact. energy: 0.094 local terms energy: -220.888299 where: bonds (distance) C4'-P energy: -39.328 bonds (distance) P-C4' energy: -48.082 flat angles C4'-P-C4' energy: -55.102 flat angles P-C4'-P energy: -33.453 tors. eta vs tors. theta energy: -44.922 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -792.158299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.158299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.358299 (E_RNA) where: Base-Base interactions energy: -455.966 where: short stacking energy: -191.391 Base-Backbone interact. energy: -1.568 local terms energy: -197.823849 where: bonds (distance) C4'-P energy: -29.250 bonds (distance) P-C4' energy: -52.482 flat angles C4'-P-C4' energy: -47.800 flat angles P-C4'-P energy: -19.629 tors. eta vs tors. theta energy: -48.663 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -1124.682744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.682744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.682744 (E_RNA) where: Base-Base interactions energy: -681.425 where: short stacking energy: -300.085 Base-Backbone interact. energy: -0.198 local terms energy: -308.060049 where: bonds (distance) C4'-P energy: -53.078 bonds (distance) P-C4' energy: -56.875 flat angles C4'-P-C4' energy: -64.507 flat angles P-C4'-P energy: -47.316 tors. eta vs tors. theta energy: -86.284 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -1064.683705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.683705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.883705 (E_RNA) where: Base-Base interactions energy: -644.165 where: short stacking energy: -276.604 Base-Backbone interact. energy: -2.451 local terms energy: -281.267373 where: bonds (distance) C4'-P energy: -51.371 bonds (distance) P-C4' energy: -51.044 flat angles C4'-P-C4' energy: -59.150 flat angles P-C4'-P energy: -40.794 tors. eta vs tors. theta energy: -78.909 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -1063.080960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.080960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.080960 (E_RNA) where: Base-Base interactions energy: -642.540 where: short stacking energy: -261.807 Base-Backbone interact. energy: -1.908 local terms energy: -283.632618 where: bonds (distance) C4'-P energy: -55.307 bonds (distance) P-C4' energy: -48.449 flat angles C4'-P-C4' energy: -59.490 flat angles P-C4'-P energy: -41.830 tors. eta vs tors. theta energy: -78.557 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -1014.201808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.201808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.201808 (E_RNA) where: Base-Base interactions energy: -615.456 where: short stacking energy: -256.469 Base-Backbone interact. energy: -0.995 local terms energy: -262.750933 where: bonds (distance) C4'-P energy: -43.748 bonds (distance) P-C4' energy: -53.666 flat angles C4'-P-C4' energy: -55.438 flat angles P-C4'-P energy: -38.192 tors. eta vs tors. theta energy: -71.707 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -997.287095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.287095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.287095 (E_RNA) where: Base-Base interactions energy: -588.192 where: short stacking energy: -252.070 Base-Backbone interact. energy: -0.687 local terms energy: -273.408580 where: bonds (distance) C4'-P energy: -43.818 bonds (distance) P-C4' energy: -55.692 flat angles C4'-P-C4' energy: -64.400 flat angles P-C4'-P energy: -37.052 tors. eta vs tors. theta energy: -72.447 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -995.313007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.313007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.313007 (E_RNA) where: Base-Base interactions energy: -601.459 where: short stacking energy: -249.631 Base-Backbone interact. energy: -0.584 local terms energy: -258.269672 where: bonds (distance) C4'-P energy: -55.407 bonds (distance) P-C4' energy: -46.649 flat angles C4'-P-C4' energy: -52.179 flat angles P-C4'-P energy: -36.590 tors. eta vs tors. theta energy: -67.445 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -834.877140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.877140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.877140 (E_RNA) where: Base-Base interactions energy: -470.422 where: short stacking energy: -205.014 Base-Backbone interact. energy: -1.472 local terms energy: -227.983320 where: bonds (distance) C4'-P energy: -50.894 bonds (distance) P-C4' energy: -51.770 flat angles C4'-P-C4' energy: -49.097 flat angles P-C4'-P energy: -23.986 tors. eta vs tors. theta energy: -52.236 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -827.437961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.437961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.437961 (E_RNA) where: Base-Base interactions energy: -452.448 where: short stacking energy: -191.738 Base-Backbone interact. energy: -0.783 local terms energy: -239.206476 where: bonds (distance) C4'-P energy: -54.362 bonds (distance) P-C4' energy: -51.267 flat angles C4'-P-C4' energy: -48.774 flat angles P-C4'-P energy: -34.023 tors. eta vs tors. theta energy: -50.780 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -812.720989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.720989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.120989 (E_RNA) where: Base-Base interactions energy: -480.278 where: short stacking energy: -211.557 Base-Backbone interact. energy: -0.447 local terms energy: -202.396719 where: bonds (distance) C4'-P energy: -38.534 bonds (distance) P-C4' energy: -30.301 flat angles C4'-P-C4' energy: -42.785 flat angles P-C4'-P energy: -32.957 tors. eta vs tors. theta energy: -57.820 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -774.710294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.710294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.510294 (E_RNA) where: Base-Base interactions energy: -429.807 where: short stacking energy: -183.802 Base-Backbone interact. energy: -1.341 local terms energy: -210.362180 where: bonds (distance) C4'-P energy: -40.121 bonds (distance) P-C4' energy: -45.176 flat angles C4'-P-C4' energy: -41.633 flat angles P-C4'-P energy: -31.493 tors. eta vs tors. theta energy: -51.939 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -1099.012864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.012864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.212864 (E_RNA) where: Base-Base interactions energy: -673.294 where: short stacking energy: -289.356 Base-Backbone interact. energy: -0.061 local terms energy: -288.857574 where: bonds (distance) C4'-P energy: -56.014 bonds (distance) P-C4' energy: -57.142 flat angles C4'-P-C4' energy: -64.551 flat angles P-C4'-P energy: -35.055 tors. eta vs tors. theta energy: -76.095 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -1067.350447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.350447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.550447 (E_RNA) where: Base-Base interactions energy: -652.308 where: short stacking energy: -268.970 Base-Backbone interact. energy: -0.705 local terms energy: -277.538288 where: bonds (distance) C4'-P energy: -45.737 bonds (distance) P-C4' energy: -57.364 flat angles C4'-P-C4' energy: -56.123 flat angles P-C4'-P energy: -38.885 tors. eta vs tors. theta energy: -79.430 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -1092.286771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.286771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.486771 (E_RNA) where: Base-Base interactions energy: -682.640 where: short stacking energy: -279.865 Base-Backbone interact. energy: -0.669 local terms energy: -272.177749 where: bonds (distance) C4'-P energy: -50.809 bonds (distance) P-C4' energy: -54.605 flat angles C4'-P-C4' energy: -63.700 flat angles P-C4'-P energy: -26.791 tors. eta vs tors. theta energy: -76.273 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -993.499919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.499919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.499919 (E_RNA) where: Base-Base interactions energy: -599.731 where: short stacking energy: -270.249 Base-Backbone interact. energy: -0.574 local terms energy: -258.195068 where: bonds (distance) C4'-P energy: -47.213 bonds (distance) P-C4' energy: -42.871 flat angles C4'-P-C4' energy: -56.165 flat angles P-C4'-P energy: -40.106 tors. eta vs tors. theta energy: -71.839 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -999.964950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.964950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.764950 (E_RNA) where: Base-Base interactions energy: -597.678 where: short stacking energy: -266.354 Base-Backbone interact. energy: -1.193 local terms energy: -267.893711 where: bonds (distance) C4'-P energy: -46.641 bonds (distance) P-C4' energy: -57.833 flat angles C4'-P-C4' energy: -52.746 flat angles P-C4'-P energy: -39.514 tors. eta vs tors. theta energy: -71.160 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -969.047218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.047218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.247218 (E_RNA) where: Base-Base interactions energy: -585.169 where: short stacking energy: -239.623 Base-Backbone interact. energy: -0.658 local terms energy: -246.420630 where: bonds (distance) C4'-P energy: -42.578 bonds (distance) P-C4' energy: -47.892 flat angles C4'-P-C4' energy: -50.550 flat angles P-C4'-P energy: -39.401 tors. eta vs tors. theta energy: -66.000 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -846.718205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.718205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.918205 (E_RNA) where: Base-Base interactions energy: -473.408 where: short stacking energy: -216.875 Base-Backbone interact. energy: 0.131 local terms energy: -236.640996 where: bonds (distance) C4'-P energy: -53.380 bonds (distance) P-C4' energy: -50.469 flat angles C4'-P-C4' energy: -43.913 flat angles P-C4'-P energy: -34.941 tors. eta vs tors. theta energy: -53.938 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -817.950215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.950215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.350215 (E_RNA) where: Base-Base interactions energy: -469.444 where: short stacking energy: -208.719 Base-Backbone interact. energy: -0.477 local terms energy: -218.428728 where: bonds (distance) C4'-P energy: -46.271 bonds (distance) P-C4' energy: -44.756 flat angles C4'-P-C4' energy: -44.883 flat angles P-C4'-P energy: -31.089 tors. eta vs tors. theta energy: -51.429 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -830.046746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.046746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.046746 (E_RNA) where: Base-Base interactions energy: -461.167 where: short stacking energy: -210.392 Base-Backbone interact. energy: 0.827 local terms energy: -234.705839 where: bonds (distance) C4'-P energy: -51.130 bonds (distance) P-C4' energy: -45.867 flat angles C4'-P-C4' energy: -48.384 flat angles P-C4'-P energy: -34.311 tors. eta vs tors. theta energy: -55.013 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -790.659773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.659773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.659773 (E_RNA) where: Base-Base interactions energy: -462.478 where: short stacking energy: -193.047 Base-Backbone interact. energy: 0.304 local terms energy: -193.485516 where: bonds (distance) C4'-P energy: -41.763 bonds (distance) P-C4' energy: -32.734 flat angles C4'-P-C4' energy: -34.694 flat angles P-C4'-P energy: -37.482 tors. eta vs tors. theta energy: -46.812 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -1087.651912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.651912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.651912 (E_RNA) where: Base-Base interactions energy: -658.214 where: short stacking energy: -293.391 Base-Backbone interact. energy: -0.409 local terms energy: -294.028913 where: bonds (distance) C4'-P energy: -52.966 bonds (distance) P-C4' energy: -51.409 flat angles C4'-P-C4' energy: -58.224 flat angles P-C4'-P energy: -50.039 tors. eta vs tors. theta energy: -81.391 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -1083.202820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.202820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.802820 (E_RNA) where: Base-Base interactions energy: -672.999 where: short stacking energy: -289.249 Base-Backbone interact. energy: -0.587 local terms energy: -278.217507 where: bonds (distance) C4'-P energy: -46.382 bonds (distance) P-C4' energy: -49.034 flat angles C4'-P-C4' energy: -56.962 flat angles P-C4'-P energy: -43.145 tors. eta vs tors. theta energy: -82.695 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -1051.857615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.857615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.657615 (E_RNA) where: Base-Base interactions energy: -645.039 where: short stacking energy: -276.396 Base-Backbone interact. energy: -0.093 local terms energy: -273.526278 where: bonds (distance) C4'-P energy: -43.693 bonds (distance) P-C4' energy: -46.407 flat angles C4'-P-C4' energy: -56.177 flat angles P-C4'-P energy: -44.961 tors. eta vs tors. theta energy: -82.287 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -1006.075978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.075978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.075978 (E_RNA) where: Base-Base interactions energy: -603.320 where: short stacking energy: -252.354 Base-Backbone interact. energy: -0.137 local terms energy: -267.619461 where: bonds (distance) C4'-P energy: -47.792 bonds (distance) P-C4' energy: -51.402 flat angles C4'-P-C4' energy: -51.172 flat angles P-C4'-P energy: -42.619 tors. eta vs tors. theta energy: -74.635 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -995.436218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.436218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.436218 (E_RNA) where: Base-Base interactions energy: -607.899 where: short stacking energy: -263.492 Base-Backbone interact. energy: 0.474 local terms energy: -253.012017 where: bonds (distance) C4'-P energy: -53.888 bonds (distance) P-C4' energy: -41.162 flat angles C4'-P-C4' energy: -52.300 flat angles P-C4'-P energy: -33.597 tors. eta vs tors. theta energy: -72.065 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -950.154838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.154838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.354838 (E_RNA) where: Base-Base interactions energy: -561.776 where: short stacking energy: -217.854 Base-Backbone interact. energy: -0.261 local terms energy: -251.317001 where: bonds (distance) C4'-P energy: -45.480 bonds (distance) P-C4' energy: -48.938 flat angles C4'-P-C4' energy: -59.563 flat angles P-C4'-P energy: -34.358 tors. eta vs tors. theta energy: -62.978 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -838.095617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.095617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.295617 (E_RNA) where: Base-Base interactions energy: -480.582 where: short stacking energy: -214.751 Base-Backbone interact. energy: -1.255 local terms energy: -228.457740 where: bonds (distance) C4'-P energy: -45.389 bonds (distance) P-C4' energy: -48.689 flat angles C4'-P-C4' energy: -51.171 flat angles P-C4'-P energy: -25.167 tors. eta vs tors. theta energy: -58.042 Dist. restrs. and SS energy: -127.800 (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: 441 Temperature: 1.250000 Total energy: -844.849185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.849185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.649185 (E_RNA) where: Base-Base interactions energy: -471.226 where: short stacking energy: -202.744 Base-Backbone interact. energy: -0.188 local terms energy: -240.235001 where: bonds (distance) C4'-P energy: -41.789 bonds (distance) P-C4' energy: -45.318 flat angles C4'-P-C4' energy: -59.486 flat angles P-C4'-P energy: -35.301 tors. eta vs tors. theta energy: -58.341 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -836.648239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.648239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.648239 (E_RNA) where: Base-Base interactions energy: -488.921 where: short stacking energy: -199.998 Base-Backbone interact. energy: 0.797 local terms energy: -213.524653 where: bonds (distance) C4'-P energy: -33.748 bonds (distance) P-C4' energy: -43.848 flat angles C4'-P-C4' energy: -58.247 flat angles P-C4'-P energy: -34.363 tors. eta vs tors. theta energy: -43.319 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -755.160550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.160550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.560550 (E_RNA) where: Base-Base interactions energy: -409.006 where: short stacking energy: -160.432 Base-Backbone interact. energy: -1.854 local terms energy: -214.700699 where: bonds (distance) C4'-P energy: -52.124 bonds (distance) P-C4' energy: -42.423 flat angles C4'-P-C4' energy: -50.365 flat angles P-C4'-P energy: -30.460 tors. eta vs tors. theta energy: -39.328 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -1090.458403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.458403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.458403 (E_RNA) where: Base-Base interactions energy: -672.785 where: short stacking energy: -280.087 Base-Backbone interact. energy: -1.038 local terms energy: -281.635402 where: bonds (distance) C4'-P energy: -48.152 bonds (distance) P-C4' energy: -51.880 flat angles C4'-P-C4' energy: -61.032 flat angles P-C4'-P energy: -41.165 tors. eta vs tors. theta energy: -79.407 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -1075.307497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.307497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.107497 (E_RNA) where: Base-Base interactions energy: -651.058 where: short stacking energy: -284.066 Base-Backbone interact. energy: -0.185 local terms energy: -290.864649 where: bonds (distance) C4'-P energy: -51.934 bonds (distance) P-C4' energy: -55.831 flat angles C4'-P-C4' energy: -60.189 flat angles P-C4'-P energy: -45.012 tors. eta vs tors. theta energy: -77.898 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -1060.728006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.728006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.728006 (E_RNA) where: Base-Base interactions energy: -651.085 where: short stacking energy: -283.900 Base-Backbone interact. energy: 0.662 local terms energy: -275.305471 where: bonds (distance) C4'-P energy: -48.664 bonds (distance) P-C4' energy: -47.517 flat angles C4'-P-C4' energy: -54.589 flat angles P-C4'-P energy: -44.413 tors. eta vs tors. theta energy: -80.123 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -994.889922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.889922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.089922 (E_RNA) where: Base-Base interactions energy: -602.437 where: short stacking energy: -256.559 Base-Backbone interact. energy: 0.026 local terms energy: -255.679394 where: bonds (distance) C4'-P energy: -48.440 bonds (distance) P-C4' energy: -43.415 flat angles C4'-P-C4' energy: -54.492 flat angles P-C4'-P energy: -39.548 tors. eta vs tors. theta energy: -69.785 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -999.434246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.434246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.434246 (E_RNA) where: Base-Base interactions energy: -599.598 where: short stacking energy: -249.696 Base-Backbone interact. energy: -0.922 local terms energy: -263.914129 where: bonds (distance) C4'-P energy: -40.169 bonds (distance) P-C4' energy: -53.953 flat angles C4'-P-C4' energy: -54.787 flat angles P-C4'-P energy: -38.015 tors. eta vs tors. theta energy: -76.990 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -996.838912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.838912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.038912 (E_RNA) where: Base-Base interactions energy: -605.933 where: short stacking energy: -259.878 Base-Backbone interact. energy: -0.364 local terms energy: -253.741832 where: bonds (distance) C4'-P energy: -45.720 bonds (distance) P-C4' energy: -42.803 flat angles C4'-P-C4' energy: -54.544 flat angles P-C4'-P energy: -38.872 tors. eta vs tors. theta energy: -71.804 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -841.091263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.091263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.291263 (E_RNA) where: Base-Base interactions energy: -485.511 where: short stacking energy: -215.181 Base-Backbone interact. energy: -0.832 local terms energy: -217.948014 where: bonds (distance) C4'-P energy: -44.910 bonds (distance) P-C4' energy: -48.520 flat angles C4'-P-C4' energy: -45.106 flat angles P-C4'-P energy: -26.528 tors. eta vs tors. theta energy: -52.884 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -836.494183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.494183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.494183 (E_RNA) where: Base-Base interactions energy: -480.668 where: short stacking energy: -207.049 Base-Backbone interact. energy: -0.800 local terms energy: -220.026522 where: bonds (distance) C4'-P energy: -37.346 bonds (distance) P-C4' energy: -39.773 flat angles C4'-P-C4' energy: -57.206 flat angles P-C4'-P energy: -32.900 tors. eta vs tors. theta energy: -52.801 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -816.196181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.196181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.396181 (E_RNA) where: Base-Base interactions energy: -465.678 where: short stacking energy: -198.837 Base-Backbone interact. energy: -0.594 local terms energy: -213.124997 where: bonds (distance) C4'-P energy: -30.087 bonds (distance) P-C4' energy: -46.645 flat angles C4'-P-C4' energy: -41.938 flat angles P-C4'-P energy: -38.737 tors. eta vs tors. theta energy: -55.718 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -744.367791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.367791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.167791 (E_RNA) where: Base-Base interactions energy: -413.905 where: short stacking energy: -164.420 Base-Backbone interact. energy: 0.042 local terms energy: -197.305042 where: bonds (distance) C4'-P energy: -43.151 bonds (distance) P-C4' energy: -45.051 flat angles C4'-P-C4' energy: -31.511 flat angles P-C4'-P energy: -38.894 tors. eta vs tors. theta energy: -38.698 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -1084.282147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.282147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.282147 (E_RNA) where: Base-Base interactions energy: -669.215 where: short stacking energy: -281.754 Base-Backbone interact. energy: -0.270 local terms energy: -279.797618 where: bonds (distance) C4'-P energy: -52.196 bonds (distance) P-C4' energy: -55.051 flat angles C4'-P-C4' energy: -58.810 flat angles P-C4'-P energy: -41.656 tors. eta vs tors. theta energy: -72.083 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -1065.941317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.941317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.941317 (E_RNA) where: Base-Base interactions energy: -649.079 where: short stacking energy: -274.005 Base-Backbone interact. energy: -0.608 local terms energy: -281.254819 where: bonds (distance) C4'-P energy: -45.235 bonds (distance) P-C4' energy: -49.897 flat angles C4'-P-C4' energy: -57.830 flat angles P-C4'-P energy: -47.431 tors. eta vs tors. theta energy: -80.862 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -1045.555496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.555496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.355496 (E_RNA) where: Base-Base interactions energy: -650.502 where: short stacking energy: -272.668 Base-Backbone interact. energy: -0.227 local terms energy: -261.626774 where: bonds (distance) C4'-P energy: -46.296 bonds (distance) P-C4' energy: -49.872 flat angles C4'-P-C4' energy: -54.144 flat angles P-C4'-P energy: -38.508 tors. eta vs tors. theta energy: -72.806 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -1014.246810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.246810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.446810 (E_RNA) where: Base-Base interactions energy: -618.122 where: short stacking energy: -275.796 Base-Backbone interact. energy: 1.114 local terms energy: -260.438592 where: bonds (distance) C4'-P energy: -39.243 bonds (distance) P-C4' energy: -41.472 flat angles C4'-P-C4' energy: -55.754 flat angles P-C4'-P energy: -48.042 tors. eta vs tors. theta energy: -75.927 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -990.923666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.923666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.923666 (E_RNA) where: Base-Base interactions energy: -608.796 where: short stacking energy: -253.927 Base-Backbone interact. energy: 1.761 local terms energy: -248.888495 where: bonds (distance) C4'-P energy: -41.046 bonds (distance) P-C4' energy: -44.149 flat angles C4'-P-C4' energy: -57.012 flat angles P-C4'-P energy: -38.978 tors. eta vs tors. theta energy: -67.704 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -995.769376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.769376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.769376 (E_RNA) where: Base-Base interactions energy: -602.168 where: short stacking energy: -251.183 Base-Backbone interact. energy: -0.370 local terms energy: -258.231317 where: bonds (distance) C4'-P energy: -51.404 bonds (distance) P-C4' energy: -50.674 flat angles C4'-P-C4' energy: -49.787 flat angles P-C4'-P energy: -38.928 tors. eta vs tors. theta energy: -67.439 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -844.508962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.508962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.708962 (E_RNA) where: Base-Base interactions energy: -477.540 where: short stacking energy: -206.665 Base-Backbone interact. energy: 0.763 local terms energy: -230.932511 where: bonds (distance) C4'-P energy: -46.437 bonds (distance) P-C4' energy: -39.966 flat angles C4'-P-C4' energy: -51.194 flat angles P-C4'-P energy: -34.934 tors. eta vs tors. theta energy: -58.402 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -837.572661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.572661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.572661 (E_RNA) where: Base-Base interactions energy: -505.063 where: short stacking energy: -227.311 Base-Backbone interact. energy: 0.469 local terms energy: -197.977810 where: bonds (distance) C4'-P energy: -39.198 bonds (distance) P-C4' energy: -32.052 flat angles C4'-P-C4' energy: -42.131 flat angles P-C4'-P energy: -32.720 tors. eta vs tors. theta energy: -51.877 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -822.315061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.315061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.515061 (E_RNA) where: Base-Base interactions energy: -466.238 where: short stacking energy: -185.630 Base-Backbone interact. energy: -0.852 local terms energy: -218.424367 where: bonds (distance) C4'-P energy: -37.010 bonds (distance) P-C4' energy: -48.789 flat angles C4'-P-C4' energy: -45.328 flat angles P-C4'-P energy: -32.532 tors. eta vs tors. theta energy: -54.765 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -764.018219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.018219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.418219 (E_RNA) where: Base-Base interactions energy: -435.745 where: short stacking energy: -172.996 Base-Backbone interact. energy: -0.029 local terms energy: -198.644458 where: bonds (distance) C4'-P energy: -35.993 bonds (distance) P-C4' energy: -44.066 flat angles C4'-P-C4' energy: -49.870 flat angles P-C4'-P energy: -30.175 tors. eta vs tors. theta energy: -38.541 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -1102.255883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.255883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.455883 (E_RNA) where: Base-Base interactions energy: -674.260 where: short stacking energy: -282.309 Base-Backbone interact. energy: 0.028 local terms energy: -291.224127 where: bonds (distance) C4'-P energy: -49.360 bonds (distance) P-C4' energy: -59.644 flat angles C4'-P-C4' energy: -63.121 flat angles P-C4'-P energy: -45.580 tors. eta vs tors. theta energy: -73.520 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -1065.917979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.917979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.917979 (E_RNA) where: Base-Base interactions energy: -653.537 where: short stacking energy: -273.782 Base-Backbone interact. energy: -0.084 local terms energy: -277.296969 where: bonds (distance) C4'-P energy: -48.042 bonds (distance) P-C4' energy: -49.295 flat angles C4'-P-C4' energy: -53.738 flat angles P-C4'-P energy: -44.728 tors. eta vs tors. theta energy: -81.494 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -1059.355798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.355798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.555798 (E_RNA) where: Base-Base interactions energy: -658.429 where: short stacking energy: -277.900 Base-Backbone interact. energy: -0.131 local terms energy: -263.996112 where: bonds (distance) C4'-P energy: -38.215 bonds (distance) P-C4' energy: -54.048 flat angles C4'-P-C4' energy: -50.581 flat angles P-C4'-P energy: -40.433 tors. eta vs tors. theta energy: -80.720 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -1026.520392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.520392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.320392 (E_RNA) where: Base-Base interactions energy: -628.684 where: short stacking energy: -268.957 Base-Backbone interact. energy: -0.569 local terms energy: -264.066767 where: bonds (distance) C4'-P energy: -39.510 bonds (distance) P-C4' energy: -50.088 flat angles C4'-P-C4' energy: -54.241 flat angles P-C4'-P energy: -42.837 tors. eta vs tors. theta energy: -77.390 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -985.857569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.857569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.657569 (E_RNA) where: Base-Base interactions energy: -589.781 where: short stacking energy: -233.023 Base-Backbone interact. energy: 0.688 local terms energy: -263.564950 where: bonds (distance) C4'-P energy: -51.934 bonds (distance) P-C4' energy: -51.282 flat angles C4'-P-C4' energy: -53.780 flat angles P-C4'-P energy: -36.391 tors. eta vs tors. theta energy: -70.178 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -961.544026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.544026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.344026 (E_RNA) where: Base-Base interactions energy: -562.219 where: short stacking energy: -229.320 Base-Backbone interact. energy: 0.456 local terms energy: -266.581038 where: bonds (distance) C4'-P energy: -55.054 bonds (distance) P-C4' energy: -50.778 flat angles C4'-P-C4' energy: -49.947 flat angles P-C4'-P energy: -40.370 tors. eta vs tors. theta energy: -70.432 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -865.217225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.217225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.417225 (E_RNA) where: Base-Base interactions energy: -493.490 where: short stacking energy: -206.818 Base-Backbone interact. energy: -0.144 local terms energy: -234.783588 where: bonds (distance) C4'-P energy: -44.951 bonds (distance) P-C4' energy: -44.430 flat angles C4'-P-C4' energy: -45.180 flat angles P-C4'-P energy: -41.350 tors. eta vs tors. theta energy: -58.874 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -815.279949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.279949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.879950 (E_RNA) where: Base-Base interactions energy: -461.920 where: short stacking energy: -207.006 Base-Backbone interact. energy: -0.881 local terms energy: -221.079127 where: bonds (distance) C4'-P energy: -46.606 bonds (distance) P-C4' energy: -48.244 flat angles C4'-P-C4' energy: -43.326 flat angles P-C4'-P energy: -29.644 tors. eta vs tors. theta energy: -53.258 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -786.985348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.985348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.385348 (E_RNA) where: Base-Base interactions energy: -449.688 where: short stacking energy: -191.483 Base-Backbone interact. energy: 1.171 local terms energy: -208.869117 where: bonds (distance) C4'-P energy: -44.252 bonds (distance) P-C4' energy: -47.646 flat angles C4'-P-C4' energy: -40.052 flat angles P-C4'-P energy: -31.358 tors. eta vs tors. theta energy: -45.561 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -827.536308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.536308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.336308 (E_RNA) where: Base-Base interactions energy: -496.084 where: short stacking energy: -201.074 Base-Backbone interact. energy: 2.314 local terms energy: -200.566139 where: bonds (distance) C4'-P energy: -41.803 bonds (distance) P-C4' energy: -40.360 flat angles C4'-P-C4' energy: -37.450 flat angles P-C4'-P energy: -27.121 tors. eta vs tors. theta energy: -53.832 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -1074.581967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.581967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.781967 (E_RNA) where: Base-Base interactions energy: -646.842 where: short stacking energy: -273.380 Base-Backbone interact. energy: -2.033 local terms energy: -288.906208 where: bonds (distance) C4'-P energy: -47.391 bonds (distance) P-C4' energy: -59.875 flat angles C4'-P-C4' energy: -60.113 flat angles P-C4'-P energy: -46.143 tors. eta vs tors. theta energy: -75.383 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -1067.300290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.300290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.500290 (E_RNA) where: Base-Base interactions energy: -652.101 where: short stacking energy: -276.835 Base-Backbone interact. energy: -0.951 local terms energy: -277.448714 where: bonds (distance) C4'-P energy: -56.090 bonds (distance) P-C4' energy: -44.704 flat angles C4'-P-C4' energy: -57.811 flat angles P-C4'-P energy: -41.149 tors. eta vs tors. theta energy: -77.694 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -1078.326846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.326846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.526846 (E_RNA) where: Base-Base interactions energy: -676.105 where: short stacking energy: -279.713 Base-Backbone interact. energy: -0.179 local terms energy: -265.242349 where: bonds (distance) C4'-P energy: -41.197 bonds (distance) P-C4' energy: -51.814 flat angles C4'-P-C4' energy: -57.103 flat angles P-C4'-P energy: -36.343 tors. eta vs tors. theta energy: -78.786 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -1023.467689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.467689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.667689 (E_RNA) where: Base-Base interactions energy: -627.320 where: short stacking energy: -263.949 Base-Backbone interact. energy: 0.225 local terms energy: -259.572752 where: bonds (distance) C4'-P energy: -42.782 bonds (distance) P-C4' energy: -50.340 flat angles C4'-P-C4' energy: -54.823 flat angles P-C4'-P energy: -38.095 tors. eta vs tors. theta energy: -73.533 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -980.621071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.621071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.421071 (E_RNA) where: Base-Base interactions energy: -583.731 where: short stacking energy: -248.409 Base-Backbone interact. energy: -2.314 local terms energy: -261.376044 where: bonds (distance) C4'-P energy: -46.168 bonds (distance) P-C4' energy: -55.713 flat angles C4'-P-C4' energy: -56.819 flat angles P-C4'-P energy: -29.329 tors. eta vs tors. theta energy: -73.346 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -1002.967425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.967425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.567425 (E_RNA) where: Base-Base interactions energy: -617.423 where: short stacking energy: -258.608 Base-Backbone interact. energy: -0.472 local terms energy: -253.672732 where: bonds (distance) C4'-P energy: -42.471 bonds (distance) P-C4' energy: -45.222 flat angles C4'-P-C4' energy: -51.320 flat angles P-C4'-P energy: -35.493 tors. eta vs tors. theta energy: -79.167 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -841.971845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.971845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.971845 (E_RNA) where: Base-Base interactions energy: -476.868 where: short stacking energy: -209.341 Base-Backbone interact. energy: -0.029 local terms energy: -230.074775 where: bonds (distance) C4'-P energy: -36.483 bonds (distance) P-C4' energy: -57.134 flat angles C4'-P-C4' energy: -52.473 flat angles P-C4'-P energy: -27.455 tors. eta vs tors. theta energy: -56.530 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -832.593925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.593925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.793925 (E_RNA) where: Base-Base interactions energy: -473.069 where: short stacking energy: -194.186 Base-Backbone interact. energy: -0.962 local terms energy: -221.763231 where: bonds (distance) C4'-P energy: -45.505 bonds (distance) P-C4' energy: -46.498 flat angles C4'-P-C4' energy: -54.021 flat angles P-C4'-P energy: -25.122 tors. eta vs tors. theta energy: -50.617 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -797.280008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.280008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.880008 (E_RNA) where: Base-Base interactions energy: -454.982 where: short stacking energy: -188.301 Base-Backbone interact. energy: -0.260 local terms energy: -210.637743 where: bonds (distance) C4'-P energy: -34.498 bonds (distance) P-C4' energy: -40.657 flat angles C4'-P-C4' energy: -51.669 flat angles P-C4'-P energy: -31.727 tors. eta vs tors. theta energy: -52.087 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -804.232936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.232936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.432936 (E_RNA) where: Base-Base interactions energy: -463.745 where: short stacking energy: -183.350 Base-Backbone interact. energy: 0.979 local terms energy: -204.667411 where: bonds (distance) C4'-P energy: -37.636 bonds (distance) P-C4' energy: -41.403 flat angles C4'-P-C4' energy: -51.468 flat angles P-C4'-P energy: -22.449 tors. eta vs tors. theta energy: -51.712 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -1079.381684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.381684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.581684 (E_RNA) where: Base-Base interactions energy: -648.788 where: short stacking energy: -274.413 Base-Backbone interact. energy: -0.706 local terms energy: -293.087883 where: bonds (distance) C4'-P energy: -59.742 bonds (distance) P-C4' energy: -53.115 flat angles C4'-P-C4' energy: -58.417 flat angles P-C4'-P energy: -39.123 tors. eta vs tors. theta energy: -82.691 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -1064.897358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.897358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.897358 (E_RNA) where: Base-Base interactions energy: -641.619 where: short stacking energy: -273.227 Base-Backbone interact. energy: -0.335 local terms energy: -287.942672 where: bonds (distance) C4'-P energy: -52.842 bonds (distance) P-C4' energy: -52.899 flat angles C4'-P-C4' energy: -56.373 flat angles P-C4'-P energy: -39.267 tors. eta vs tors. theta energy: -86.561 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -1039.046104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.046104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.046104 (E_RNA) where: Base-Base interactions energy: -641.037 where: short stacking energy: -260.773 Base-Backbone interact. energy: -0.514 local terms energy: -262.494915 where: bonds (distance) C4'-P energy: -48.063 bonds (distance) P-C4' energy: -49.445 flat angles C4'-P-C4' energy: -53.067 flat angles P-C4'-P energy: -38.172 tors. eta vs tors. theta energy: -73.747 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -1041.784601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.784601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.984601 (E_RNA) where: Base-Base interactions energy: -635.959 where: short stacking energy: -275.488 Base-Backbone interact. energy: -0.415 local terms energy: -268.610079 where: bonds (distance) C4'-P energy: -43.373 bonds (distance) P-C4' energy: -45.867 flat angles C4'-P-C4' energy: -62.872 flat angles P-C4'-P energy: -35.842 tors. eta vs tors. theta energy: -80.657 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -1001.705446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.705446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.905446 (E_RNA) where: Base-Base interactions energy: -599.476 where: short stacking energy: -262.174 Base-Backbone interact. energy: 0.095 local terms energy: -265.524407 where: bonds (distance) C4'-P energy: -48.319 bonds (distance) P-C4' energy: -40.571 flat angles C4'-P-C4' energy: -53.223 flat angles P-C4'-P energy: -44.217 tors. eta vs tors. theta energy: -79.194 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -938.981793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.981793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.981793 (E_RNA) where: Base-Base interactions energy: -562.476 where: short stacking energy: -236.166 Base-Backbone interact. energy: -0.100 local terms energy: -241.406235 where: bonds (distance) C4'-P energy: -45.647 bonds (distance) P-C4' energy: -43.021 flat angles C4'-P-C4' energy: -57.284 flat angles P-C4'-P energy: -29.618 tors. eta vs tors. theta energy: -65.835 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -864.868180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.868180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.668180 (E_RNA) where: Base-Base interactions energy: -490.363 where: short stacking energy: -227.450 Base-Backbone interact. energy: -1.071 local terms energy: -240.234208 where: bonds (distance) C4'-P energy: -34.770 bonds (distance) P-C4' energy: -49.955 flat angles C4'-P-C4' energy: -53.196 flat angles P-C4'-P energy: -35.929 tors. eta vs tors. theta energy: -66.385 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -827.103839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.103839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.903839 (E_RNA) where: Base-Base interactions energy: -478.843 where: short stacking energy: -203.801 Base-Backbone interact. energy: -1.808 local terms energy: -213.253098 where: bonds (distance) C4'-P energy: -46.244 bonds (distance) P-C4' energy: -50.206 flat angles C4'-P-C4' energy: -44.689 flat angles P-C4'-P energy: -25.923 tors. eta vs tors. theta energy: -46.191 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -832.106594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.106594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.106594 (E_RNA) where: Base-Base interactions energy: -470.261 where: short stacking energy: -185.936 Base-Backbone interact. energy: -1.489 local terms energy: -225.355981 where: bonds (distance) C4'-P energy: -41.396 bonds (distance) P-C4' energy: -47.631 flat angles C4'-P-C4' energy: -50.165 flat angles P-C4'-P energy: -34.604 tors. eta vs tors. theta energy: -51.560 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -757.993851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.993851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.593851 (E_RNA) where: Base-Base interactions energy: -435.485 where: short stacking energy: -173.464 Base-Backbone interact. energy: -0.585 local terms energy: -190.523697 where: bonds (distance) C4'-P energy: -42.086 bonds (distance) P-C4' energy: -42.765 flat angles C4'-P-C4' energy: -38.993 flat angles P-C4'-P energy: -27.867 tors. eta vs tors. theta energy: -38.813 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -1080.103506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.103506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.303506 (E_RNA) where: Base-Base interactions energy: -659.142 where: short stacking energy: -270.924 Base-Backbone interact. energy: 0.710 local terms energy: -284.871682 where: bonds (distance) C4'-P energy: -51.052 bonds (distance) P-C4' energy: -57.914 flat angles C4'-P-C4' energy: -57.227 flat angles P-C4'-P energy: -42.641 tors. eta vs tors. theta energy: -76.038 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -1067.103680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.103680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.103680 (E_RNA) where: Base-Base interactions energy: -657.399 where: short stacking energy: -288.812 Base-Backbone interact. energy: -0.059 local terms energy: -274.645835 where: bonds (distance) C4'-P energy: -44.025 bonds (distance) P-C4' energy: -55.388 flat angles C4'-P-C4' energy: -52.761 flat angles P-C4'-P energy: -41.349 tors. eta vs tors. theta energy: -81.123 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -1046.445707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.445707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.645707 (E_RNA) where: Base-Base interactions energy: -633.288 where: short stacking energy: -262.665 Base-Backbone interact. energy: -0.599 local terms energy: -275.758801 where: bonds (distance) C4'-P energy: -44.484 bonds (distance) P-C4' energy: -53.258 flat angles C4'-P-C4' energy: -60.976 flat angles P-C4'-P energy: -36.319 tors. eta vs tors. theta energy: -80.721 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -1026.143504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.143504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.143504 (E_RNA) where: Base-Base interactions energy: -635.031 where: short stacking energy: -260.542 Base-Backbone interact. energy: -0.584 local terms energy: -255.528430 where: bonds (distance) C4'-P energy: -56.484 bonds (distance) P-C4' energy: -40.243 flat angles C4'-P-C4' energy: -56.227 flat angles P-C4'-P energy: -36.067 tors. eta vs tors. theta energy: -66.508 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -1005.255264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.255264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.055264 (E_RNA) where: Base-Base interactions energy: -608.039 where: short stacking energy: -236.632 Base-Backbone interact. energy: -0.453 local terms energy: -263.563902 where: bonds (distance) C4'-P energy: -45.133 bonds (distance) P-C4' energy: -54.708 flat angles C4'-P-C4' energy: -55.730 flat angles P-C4'-P energy: -39.882 tors. eta vs tors. theta energy: -68.111 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -923.118870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.118870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.918870 (E_RNA) where: Base-Base interactions energy: -546.565 where: short stacking energy: -241.218 Base-Backbone interact. energy: -0.500 local terms energy: -242.853488 where: bonds (distance) C4'-P energy: -51.132 bonds (distance) P-C4' energy: -42.272 flat angles C4'-P-C4' energy: -53.525 flat angles P-C4'-P energy: -30.352 tors. eta vs tors. theta energy: -65.572 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -856.609720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.609720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.809720 (E_RNA) where: Base-Base interactions energy: -477.013 where: short stacking energy: -207.771 Base-Backbone interact. energy: 1.457 local terms energy: -253.253487 where: bonds (distance) C4'-P energy: -47.787 bonds (distance) P-C4' energy: -51.345 flat angles C4'-P-C4' energy: -54.423 flat angles P-C4'-P energy: -36.642 tors. eta vs tors. theta energy: -63.057 Dist. restrs. and SS energy: -127.800 (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: 447 Temperature: 1.250000 Total energy: -855.931264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.931264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.931264 (E_RNA) where: Base-Base interactions energy: -490.462 where: short stacking energy: -229.675 Base-Backbone interact. energy: -0.807 local terms energy: -229.662061 where: bonds (distance) C4'-P energy: -53.592 bonds (distance) P-C4' energy: -48.957 flat angles C4'-P-C4' energy: -45.614 flat angles P-C4'-P energy: -27.515 tors. eta vs tors. theta energy: -53.985 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -807.261539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.261539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.861539 (E_RNA) where: Base-Base interactions energy: -468.810 where: short stacking energy: -192.318 Base-Backbone interact. energy: 2.952 local terms energy: -210.003589 where: bonds (distance) C4'-P energy: -28.709 bonds (distance) P-C4' energy: -52.129 flat angles C4'-P-C4' energy: -53.992 flat angles P-C4'-P energy: -28.220 tors. eta vs tors. theta energy: -46.954 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -734.599451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.599451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.399451 (E_RNA) where: Base-Base interactions energy: -404.101 where: short stacking energy: -165.874 Base-Backbone interact. energy: -0.309 local terms energy: -196.989408 where: bonds (distance) C4'-P energy: -35.280 bonds (distance) P-C4' energy: -49.168 flat angles C4'-P-C4' energy: -50.776 flat angles P-C4'-P energy: -20.514 tors. eta vs tors. theta energy: -41.252 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -1090.289886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.289886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.289886 (E_RNA) where: Base-Base interactions energy: -660.463 where: short stacking energy: -281.295 Base-Backbone interact. energy: -0.414 local terms energy: -294.413185 where: bonds (distance) C4'-P energy: -56.111 bonds (distance) P-C4' energy: -54.152 flat angles C4'-P-C4' energy: -60.820 flat angles P-C4'-P energy: -40.805 tors. eta vs tors. theta energy: -82.525 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -1077.296605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.296605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.296605 (E_RNA) where: Base-Base interactions energy: -656.646 where: short stacking energy: -300.600 Base-Backbone interact. energy: -0.379 local terms energy: -285.271428 where: bonds (distance) C4'-P energy: -55.156 bonds (distance) P-C4' energy: -46.332 flat angles C4'-P-C4' energy: -59.941 flat angles P-C4'-P energy: -41.605 tors. eta vs tors. theta energy: -82.237 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -1067.062911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.062911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.262911 (E_RNA) where: Base-Base interactions energy: -648.677 where: short stacking energy: -266.216 Base-Backbone interact. energy: -0.312 local terms energy: -281.273704 where: bonds (distance) C4'-P energy: -49.352 bonds (distance) P-C4' energy: -45.667 flat angles C4'-P-C4' energy: -61.390 flat angles P-C4'-P energy: -45.180 tors. eta vs tors. theta energy: -79.684 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -1027.999577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.999577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.599577 (E_RNA) where: Base-Base interactions energy: -633.558 where: short stacking energy: -261.305 Base-Backbone interact. energy: -0.882 local terms energy: -262.159957 where: bonds (distance) C4'-P energy: -47.887 bonds (distance) P-C4' energy: -50.689 flat angles C4'-P-C4' energy: -45.196 flat angles P-C4'-P energy: -40.179 tors. eta vs tors. theta energy: -78.209 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -1007.324325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.324325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.124325 (E_RNA) where: Base-Base interactions energy: -616.431 where: short stacking energy: -258.785 Base-Backbone interact. energy: -0.273 local terms energy: -257.420473 where: bonds (distance) C4'-P energy: -47.158 bonds (distance) P-C4' energy: -44.193 flat angles C4'-P-C4' energy: -58.916 flat angles P-C4'-P energy: -33.577 tors. eta vs tors. theta energy: -73.577 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -953.647229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.647229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.047229 (E_RNA) where: Base-Base interactions energy: -571.835 where: short stacking energy: -250.842 Base-Backbone interact. energy: -0.718 local terms energy: -251.494280 where: bonds (distance) C4'-P energy: -50.771 bonds (distance) P-C4' energy: -48.616 flat angles C4'-P-C4' energy: -44.608 flat angles P-C4'-P energy: -37.705 tors. eta vs tors. theta energy: -69.794 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -834.057056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.057056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.857056 (E_RNA) where: Base-Base interactions energy: -483.673 where: short stacking energy: -198.387 Base-Backbone interact. energy: -0.359 local terms energy: -216.825688 where: bonds (distance) C4'-P energy: -46.802 bonds (distance) P-C4' energy: -41.785 flat angles C4'-P-C4' energy: -50.459 flat angles P-C4'-P energy: -34.220 tors. eta vs tors. theta energy: -43.560 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -831.251538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.251538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.051538 (E_RNA) where: Base-Base interactions energy: -473.756 where: short stacking energy: -197.717 Base-Backbone interact. energy: -2.375 local terms energy: -221.920105 where: bonds (distance) C4'-P energy: -49.644 bonds (distance) P-C4' energy: -35.442 flat angles C4'-P-C4' energy: -54.336 flat angles P-C4'-P energy: -31.570 tors. eta vs tors. theta energy: -50.929 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -798.471912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.471912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.471912 (E_RNA) where: Base-Base interactions energy: -448.862 where: short stacking energy: -190.425 Base-Backbone interact. energy: 0.946 local terms energy: -215.555849 where: bonds (distance) C4'-P energy: -48.879 bonds (distance) P-C4' energy: -45.042 flat angles C4'-P-C4' energy: -41.793 flat angles P-C4'-P energy: -32.898 tors. eta vs tors. theta energy: -46.944 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -757.334507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.334507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.134507 (E_RNA) where: Base-Base interactions energy: -417.032 where: short stacking energy: -174.846 Base-Backbone interact. energy: -0.942 local terms energy: -206.160255 where: bonds (distance) C4'-P energy: -36.619 bonds (distance) P-C4' energy: -48.026 flat angles C4'-P-C4' energy: -50.158 flat angles P-C4'-P energy: -34.260 tors. eta vs tors. theta energy: -37.097 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -1085.711262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.711262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.711262 (E_RNA) where: Base-Base interactions energy: -661.977 where: short stacking energy: -282.442 Base-Backbone interact. energy: 3.316 local terms energy: -292.050893 where: bonds (distance) C4'-P energy: -56.232 bonds (distance) P-C4' energy: -52.308 flat angles C4'-P-C4' energy: -56.770 flat angles P-C4'-P energy: -44.115 tors. eta vs tors. theta energy: -82.626 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -1062.001610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.001610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.001610 (E_RNA) where: Base-Base interactions energy: -649.645 where: short stacking energy: -281.450 Base-Backbone interact. energy: -0.277 local terms energy: -277.079483 where: bonds (distance) C4'-P energy: -48.597 bonds (distance) P-C4' energy: -51.415 flat angles C4'-P-C4' energy: -55.477 flat angles P-C4'-P energy: -38.496 tors. eta vs tors. theta energy: -83.093 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -1045.109252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.109252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.109252 (E_RNA) where: Base-Base interactions energy: -625.880 where: short stacking energy: -277.080 Base-Backbone interact. energy: -1.261 local terms energy: -282.967842 where: bonds (distance) C4'-P energy: -48.538 bonds (distance) P-C4' energy: -49.405 flat angles C4'-P-C4' energy: -63.123 flat angles P-C4'-P energy: -45.705 tors. eta vs tors. theta energy: -76.197 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -1028.095883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.095883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.295883 (E_RNA) where: Base-Base interactions energy: -641.507 where: short stacking energy: -275.060 Base-Backbone interact. energy: -0.951 local terms energy: -248.837574 where: bonds (distance) C4'-P energy: -35.419 bonds (distance) P-C4' energy: -40.776 flat angles C4'-P-C4' energy: -60.465 flat angles P-C4'-P energy: -34.085 tors. eta vs tors. theta energy: -78.093 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -1018.657136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.657136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.857136 (E_RNA) where: Base-Base interactions energy: -616.898 where: short stacking energy: -254.237 Base-Backbone interact. energy: -1.302 local terms energy: -263.656646 where: bonds (distance) C4'-P energy: -44.806 bonds (distance) P-C4' energy: -47.855 flat angles C4'-P-C4' energy: -53.602 flat angles P-C4'-P energy: -42.808 tors. eta vs tors. theta energy: -74.586 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -947.425611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.425611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.625611 (E_RNA) where: Base-Base interactions energy: -569.957 where: short stacking energy: -243.146 Base-Backbone interact. energy: -0.581 local terms energy: -240.088047 where: bonds (distance) C4'-P energy: -37.685 bonds (distance) P-C4' energy: -41.827 flat angles C4'-P-C4' energy: -48.751 flat angles P-C4'-P energy: -40.983 tors. eta vs tors. theta energy: -70.842 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -854.493670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.493670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.693670 (E_RNA) where: Base-Base interactions energy: -485.295 where: short stacking energy: -212.087 Base-Backbone interact. energy: -0.903 local terms energy: -231.496261 where: bonds (distance) C4'-P energy: -53.949 bonds (distance) P-C4' energy: -43.865 flat angles C4'-P-C4' energy: -45.723 flat angles P-C4'-P energy: -30.612 tors. eta vs tors. theta energy: -57.348 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -837.201094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.201094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.201094 (E_RNA) where: Base-Base interactions energy: -478.947 where: short stacking energy: -213.370 Base-Backbone interact. energy: -1.240 local terms energy: -222.014337 where: bonds (distance) C4'-P energy: -47.575 bonds (distance) P-C4' energy: -46.559 flat angles C4'-P-C4' energy: -51.063 flat angles P-C4'-P energy: -15.889 tors. eta vs tors. theta energy: -60.928 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -799.872978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.872978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.872978 (E_RNA) where: Base-Base interactions energy: -453.283 where: short stacking energy: -189.415 Base-Backbone interact. energy: 0.747 local terms energy: -212.337278 where: bonds (distance) C4'-P energy: -43.039 bonds (distance) P-C4' energy: -40.820 flat angles C4'-P-C4' energy: -40.554 flat angles P-C4'-P energy: -32.593 tors. eta vs tors. theta energy: -55.331 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -738.388460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.388460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.188460 (E_RNA) where: Base-Base interactions energy: -396.767 where: short stacking energy: -153.366 Base-Backbone interact. energy: 2.117 local terms energy: -210.539017 where: bonds (distance) C4'-P energy: -51.267 bonds (distance) P-C4' energy: -45.458 flat angles C4'-P-C4' energy: -46.818 flat angles P-C4'-P energy: -32.827 tors. eta vs tors. theta energy: -34.168 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -1079.744199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.744199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.544199 (E_RNA) where: Base-Base interactions energy: -651.650 where: short stacking energy: -291.539 Base-Backbone interact. energy: 0.933 local terms energy: -295.827368 where: bonds (distance) C4'-P energy: -49.749 bonds (distance) P-C4' energy: -58.697 flat angles C4'-P-C4' energy: -61.380 flat angles P-C4'-P energy: -42.002 tors. eta vs tors. theta energy: -83.999 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -1068.467429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.467429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.667429 (E_RNA) where: Base-Base interactions energy: -637.099 where: short stacking energy: -269.545 Base-Backbone interact. energy: 3.315 local terms energy: -297.882786 where: bonds (distance) C4'-P energy: -51.008 bonds (distance) P-C4' energy: -51.893 flat angles C4'-P-C4' energy: -62.715 flat angles P-C4'-P energy: -49.667 tors. eta vs tors. theta energy: -82.600 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -1058.621228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.621228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.821228 (E_RNA) where: Base-Base interactions energy: -628.108 where: short stacking energy: -272.475 Base-Backbone interact. energy: -0.078 local terms energy: -293.634490 where: bonds (distance) C4'-P energy: -58.702 bonds (distance) P-C4' energy: -50.302 flat angles C4'-P-C4' energy: -59.164 flat angles P-C4'-P energy: -43.621 tors. eta vs tors. theta energy: -81.845 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -1037.719622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.719622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.919622 (E_RNA) where: Base-Base interactions energy: -639.327 where: short stacking energy: -272.745 Base-Backbone interact. energy: 2.344 local terms energy: -263.936724 where: bonds (distance) C4'-P energy: -45.402 bonds (distance) P-C4' energy: -49.775 flat angles C4'-P-C4' energy: -53.733 flat angles P-C4'-P energy: -35.327 tors. eta vs tors. theta energy: -79.700 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -1032.772617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.772617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.772617 (E_RNA) where: Base-Base interactions energy: -626.803 where: short stacking energy: -260.807 Base-Backbone interact. energy: -0.293 local terms energy: -270.677004 where: bonds (distance) C4'-P energy: -45.382 bonds (distance) P-C4' energy: -53.190 flat angles C4'-P-C4' energy: -57.267 flat angles P-C4'-P energy: -38.434 tors. eta vs tors. theta energy: -76.405 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -973.619182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.619182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.819182 (E_RNA) where: Base-Base interactions energy: -588.211 where: short stacking energy: -243.073 Base-Backbone interact. energy: -0.105 local terms energy: -248.503203 where: bonds (distance) C4'-P energy: -47.195 bonds (distance) P-C4' energy: -48.792 flat angles C4'-P-C4' energy: -51.766 flat angles P-C4'-P energy: -31.526 tors. eta vs tors. theta energy: -69.224 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -845.463695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.463695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.463695 (E_RNA) where: Base-Base interactions energy: -471.121 where: short stacking energy: -208.720 Base-Backbone interact. energy: 0.258 local terms energy: -239.600721 where: bonds (distance) C4'-P energy: -53.917 bonds (distance) P-C4' energy: -45.118 flat angles C4'-P-C4' energy: -47.598 flat angles P-C4'-P energy: -37.811 tors. eta vs tors. theta energy: -55.157 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -828.827556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.827556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.827556 (E_RNA) where: Base-Base interactions energy: -471.187 where: short stacking energy: -193.567 Base-Backbone interact. energy: -0.250 local terms energy: -222.391085 where: bonds (distance) C4'-P energy: -46.758 bonds (distance) P-C4' energy: -46.127 flat angles C4'-P-C4' energy: -55.245 flat angles P-C4'-P energy: -22.587 tors. eta vs tors. theta energy: -51.675 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -798.660985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.660985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.660985 (E_RNA) where: Base-Base interactions energy: -469.074 where: short stacking energy: -197.586 Base-Backbone interact. energy: -1.149 local terms energy: -193.438709 where: bonds (distance) C4'-P energy: -35.676 bonds (distance) P-C4' energy: -29.555 flat angles C4'-P-C4' energy: -48.718 flat angles P-C4'-P energy: -29.165 tors. eta vs tors. theta energy: -50.325 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -797.991146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.991146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.191146 (E_RNA) where: Base-Base interactions energy: -464.704 where: short stacking energy: -205.546 Base-Backbone interact. energy: 1.667 local terms energy: -207.154865 where: bonds (distance) C4'-P energy: -32.870 bonds (distance) P-C4' energy: -40.890 flat angles C4'-P-C4' energy: -51.258 flat angles P-C4'-P energy: -25.081 tors. eta vs tors. theta energy: -57.056 Dist. restrs. and SS energy: -127.800 (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: 451 Temperature: 0.900000 Total energy: -1073.106609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.106609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.306609 (E_RNA) where: Base-Base interactions energy: -655.382 where: short stacking energy: -285.017 Base-Backbone interact. energy: -0.568 local terms energy: -280.356251 where: bonds (distance) C4'-P energy: -49.615 bonds (distance) P-C4' energy: -48.913 flat angles C4'-P-C4' energy: -59.740 flat angles P-C4'-P energy: -35.461 tors. eta vs tors. theta energy: -86.627 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -1073.702769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.702769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.902769 (E_RNA) where: Base-Base interactions energy: -647.021 where: short stacking energy: -279.371 Base-Backbone interact. energy: -0.078 local terms energy: -289.804214 where: bonds (distance) C4'-P energy: -48.068 bonds (distance) P-C4' energy: -56.654 flat angles C4'-P-C4' energy: -59.813 flat angles P-C4'-P energy: -42.705 tors. eta vs tors. theta energy: -82.563 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -1040.058258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.058258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.258258 (E_RNA) where: Base-Base interactions energy: -624.920 where: short stacking energy: -267.111 Base-Backbone interact. energy: -0.279 local terms energy: -278.059542 where: bonds (distance) C4'-P energy: -49.310 bonds (distance) P-C4' energy: -55.543 flat angles C4'-P-C4' energy: -60.155 flat angles P-C4'-P energy: -38.604 tors. eta vs tors. theta energy: -74.447 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -1035.473674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.473674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.673674 (E_RNA) where: Base-Base interactions energy: -638.774 where: short stacking energy: -262.980 Base-Backbone interact. energy: 0.335 local terms energy: -260.234513 where: bonds (distance) C4'-P energy: -40.987 bonds (distance) P-C4' energy: -49.386 flat angles C4'-P-C4' energy: -55.640 flat angles P-C4'-P energy: -35.128 tors. eta vs tors. theta energy: -79.093 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -1005.167172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.167172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.767172 (E_RNA) where: Base-Base interactions energy: -609.318 where: short stacking energy: -252.861 Base-Backbone interact. energy: -0.212 local terms energy: -264.237410 where: bonds (distance) C4'-P energy: -47.971 bonds (distance) P-C4' energy: -53.466 flat angles C4'-P-C4' energy: -61.507 flat angles P-C4'-P energy: -34.332 tors. eta vs tors. theta energy: -66.961 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -854.614091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.614091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.414091 (E_RNA) where: Base-Base interactions energy: -490.358 where: short stacking energy: -215.036 Base-Backbone interact. energy: -0.525 local terms energy: -230.531197 where: bonds (distance) C4'-P energy: -52.379 bonds (distance) P-C4' energy: -36.599 flat angles C4'-P-C4' energy: -47.537 flat angles P-C4'-P energy: -39.210 tors. eta vs tors. theta energy: -54.805 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -929.250107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.250107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.050107 (E_RNA) where: Base-Base interactions energy: -559.464 where: short stacking energy: -253.853 Base-Backbone interact. energy: -0.260 local terms energy: -236.326434 where: bonds (distance) C4'-P energy: -40.728 bonds (distance) P-C4' energy: -40.983 flat angles C4'-P-C4' energy: -50.124 flat angles P-C4'-P energy: -33.734 tors. eta vs tors. theta energy: -70.758 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -836.984180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.984180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.784180 (E_RNA) where: Base-Base interactions energy: -465.040 where: short stacking energy: -191.779 Base-Backbone interact. energy: -0.768 local terms energy: -237.977000 where: bonds (distance) C4'-P energy: -44.766 bonds (distance) P-C4' energy: -50.913 flat angles C4'-P-C4' energy: -50.207 flat angles P-C4'-P energy: -36.085 tors. eta vs tors. theta energy: -56.007 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -826.674805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.674805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.874805 (E_RNA) where: Base-Base interactions energy: -461.073 where: short stacking energy: -197.565 Base-Backbone interact. energy: 1.890 local terms energy: -230.691519 where: bonds (distance) C4'-P energy: -40.873 bonds (distance) P-C4' energy: -50.199 flat angles C4'-P-C4' energy: -49.631 flat angles P-C4'-P energy: -41.329 tors. eta vs tors. theta energy: -48.659 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -769.475013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.475013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.675013 (E_RNA) where: Base-Base interactions energy: -435.999 where: short stacking energy: -191.198 Base-Backbone interact. energy: 2.449 local terms energy: -199.124948 where: bonds (distance) C4'-P energy: -35.489 bonds (distance) P-C4' energy: -38.900 flat angles C4'-P-C4' energy: -41.835 flat angles P-C4'-P energy: -29.061 tors. eta vs tors. theta energy: -53.840 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -1084.051953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.051953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.251953 (E_RNA) where: Base-Base interactions energy: -658.471 where: short stacking energy: -280.986 Base-Backbone interact. energy: 1.079 local terms energy: -289.860751 where: bonds (distance) C4'-P energy: -51.553 bonds (distance) P-C4' energy: -55.464 flat angles C4'-P-C4' energy: -56.380 flat angles P-C4'-P energy: -49.885 tors. eta vs tors. theta energy: -76.580 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -1057.238652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.238652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.238652 (E_RNA) where: Base-Base interactions energy: -640.322 where: short stacking energy: -282.442 Base-Backbone interact. energy: -0.964 local terms energy: -280.952317 where: bonds (distance) C4'-P energy: -52.212 bonds (distance) P-C4' energy: -50.009 flat angles C4'-P-C4' energy: -59.623 flat angles P-C4'-P energy: -40.028 tors. eta vs tors. theta energy: -79.080 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -1041.544412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.544412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.744412 (E_RNA) where: Base-Base interactions energy: -613.550 where: short stacking energy: -251.695 Base-Backbone interact. energy: -1.393 local terms energy: -289.802181 where: bonds (distance) C4'-P energy: -58.991 bonds (distance) P-C4' energy: -49.368 flat angles C4'-P-C4' energy: -57.476 flat angles P-C4'-P energy: -49.039 tors. eta vs tors. theta energy: -74.928 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -1019.078963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.078963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.078963 (E_RNA) where: Base-Base interactions energy: -619.743 where: short stacking energy: -256.398 Base-Backbone interact. energy: -1.005 local terms energy: -263.330708 where: bonds (distance) C4'-P energy: -45.044 bonds (distance) P-C4' energy: -54.289 flat angles C4'-P-C4' energy: -49.465 flat angles P-C4'-P energy: -40.762 tors. eta vs tors. theta energy: -73.770 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -1011.645557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.645557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.645557 (E_RNA) where: Base-Base interactions energy: -621.813 where: short stacking energy: -262.919 Base-Backbone interact. energy: -0.129 local terms energy: -254.703580 where: bonds (distance) C4'-P energy: -44.522 bonds (distance) P-C4' energy: -40.354 flat angles C4'-P-C4' energy: -51.413 flat angles P-C4'-P energy: -36.876 tors. eta vs tors. theta energy: -81.538 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -849.704830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.704830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.704830 (E_RNA) where: Base-Base interactions energy: -488.900 where: short stacking energy: -223.810 Base-Backbone interact. energy: -0.846 local terms energy: -224.959137 where: bonds (distance) C4'-P energy: -47.522 bonds (distance) P-C4' energy: -38.712 flat angles C4'-P-C4' energy: -46.688 flat angles P-C4'-P energy: -37.883 tors. eta vs tors. theta energy: -54.156 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -931.027871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.027871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.827871 (E_RNA) where: Base-Base interactions energy: -550.666 where: short stacking energy: -240.695 Base-Backbone interact. energy: -0.600 local terms energy: -246.562040 where: bonds (distance) C4'-P energy: -43.781 bonds (distance) P-C4' energy: -43.520 flat angles C4'-P-C4' energy: -55.519 flat angles P-C4'-P energy: -37.692 tors. eta vs tors. theta energy: -66.050 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -814.653978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.653978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.453978 (E_RNA) where: Base-Base interactions energy: -457.364 where: short stacking energy: -195.975 Base-Backbone interact. energy: -0.322 local terms energy: -223.768762 where: bonds (distance) C4'-P energy: -46.129 bonds (distance) P-C4' energy: -52.474 flat angles C4'-P-C4' energy: -45.289 flat angles P-C4'-P energy: -35.407 tors. eta vs tors. theta energy: -44.469 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -823.418967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.418967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.218967 (E_RNA) where: Base-Base interactions energy: -467.083 where: short stacking energy: -203.371 Base-Backbone interact. energy: -1.224 local terms energy: -221.911947 where: bonds (distance) C4'-P energy: -33.181 bonds (distance) P-C4' energy: -56.286 flat angles C4'-P-C4' energy: -39.733 flat angles P-C4'-P energy: -34.606 tors. eta vs tors. theta energy: -58.106 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -803.678722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.678722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.678722 (E_RNA) where: Base-Base interactions energy: -464.888 where: short stacking energy: -191.945 Base-Backbone interact. energy: 0.474 local terms energy: -204.265341 where: bonds (distance) C4'-P energy: -28.521 bonds (distance) P-C4' energy: -46.642 flat angles C4'-P-C4' energy: -52.911 flat angles P-C4'-P energy: -23.113 tors. eta vs tors. theta energy: -53.078 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -1093.382068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.382068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.382068 (E_RNA) where: Base-Base interactions energy: -670.855 where: short stacking energy: -289.922 Base-Backbone interact. energy: -0.205 local terms energy: -287.321856 where: bonds (distance) C4'-P energy: -53.205 bonds (distance) P-C4' energy: -55.038 flat angles C4'-P-C4' energy: -59.889 flat angles P-C4'-P energy: -40.111 tors. eta vs tors. theta energy: -79.078 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -1057.082142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.082142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.282142 (E_RNA) where: Base-Base interactions energy: -649.597 where: short stacking energy: -267.640 Base-Backbone interact. energy: -0.640 local terms energy: -270.045195 where: bonds (distance) C4'-P energy: -45.337 bonds (distance) P-C4' energy: -48.356 flat angles C4'-P-C4' energy: -54.377 flat angles P-C4'-P energy: -42.272 tors. eta vs tors. theta energy: -79.703 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -1046.122540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.122540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.122540 (E_RNA) where: Base-Base interactions energy: -642.789 where: short stacking energy: -272.339 Base-Backbone interact. energy: -0.020 local terms energy: -268.313344 where: bonds (distance) C4'-P energy: -50.729 bonds (distance) P-C4' energy: -53.950 flat angles C4'-P-C4' energy: -51.311 flat angles P-C4'-P energy: -35.718 tors. eta vs tors. theta energy: -76.606 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -1025.285802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.285802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.485802 (E_RNA) where: Base-Base interactions energy: -618.326 where: short stacking energy: -271.516 Base-Backbone interact. energy: -0.449 local terms energy: -269.711231 where: bonds (distance) C4'-P energy: -49.502 bonds (distance) P-C4' energy: -56.519 flat angles C4'-P-C4' energy: -53.810 flat angles P-C4'-P energy: -34.615 tors. eta vs tors. theta energy: -75.265 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -984.047172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.047172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.247172 (E_RNA) where: Base-Base interactions energy: -592.524 where: short stacking energy: -255.784 Base-Backbone interact. energy: -0.428 local terms energy: -254.295204 where: bonds (distance) C4'-P energy: -38.874 bonds (distance) P-C4' energy: -54.731 flat angles C4'-P-C4' energy: -48.734 flat angles P-C4'-P energy: -38.038 tors. eta vs tors. theta energy: -73.918 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -913.042466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.042466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.242466 (E_RNA) where: Base-Base interactions energy: -535.041 where: short stacking energy: -228.005 Base-Backbone interact. energy: -0.320 local terms energy: -240.881569 where: bonds (distance) C4'-P energy: -38.571 bonds (distance) P-C4' energy: -46.650 flat angles C4'-P-C4' energy: -51.605 flat angles P-C4'-P energy: -35.014 tors. eta vs tors. theta energy: -69.043 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -846.062520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.062520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.462520 (E_RNA) where: Base-Base interactions energy: -489.845 where: short stacking energy: -223.169 Base-Backbone interact. energy: -0.282 local terms energy: -226.335253 where: bonds (distance) C4'-P energy: -49.653 bonds (distance) P-C4' energy: -42.331 flat angles C4'-P-C4' energy: -46.626 flat angles P-C4'-P energy: -28.057 tors. eta vs tors. theta energy: -59.669 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -845.520985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.520985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.720985 (E_RNA) where: Base-Base interactions energy: -485.957 where: short stacking energy: -198.446 Base-Backbone interact. energy: -0.230 local terms energy: -222.533958 where: bonds (distance) C4'-P energy: -33.286 bonds (distance) P-C4' energy: -43.862 flat angles C4'-P-C4' energy: -56.704 flat angles P-C4'-P energy: -29.794 tors. eta vs tors. theta energy: -58.887 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -796.363520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.363520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.363520 (E_RNA) where: Base-Base interactions energy: -447.766 where: short stacking energy: -196.319 Base-Backbone interact. energy: -0.476 local terms energy: -213.122329 where: bonds (distance) C4'-P energy: -47.229 bonds (distance) P-C4' energy: -43.262 flat angles C4'-P-C4' energy: -44.346 flat angles P-C4'-P energy: -28.228 tors. eta vs tors. theta energy: -50.057 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -784.039108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.039108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.839108 (E_RNA) where: Base-Base interactions energy: -441.715 where: short stacking energy: -181.600 Base-Backbone interact. energy: -0.839 local terms energy: -208.284899 where: bonds (distance) C4'-P energy: -53.289 bonds (distance) P-C4' energy: -48.433 flat angles C4'-P-C4' energy: -46.698 flat angles P-C4'-P energy: -19.625 tors. eta vs tors. theta energy: -40.240 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -1067.102478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.102478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.302478 (E_RNA) where: Base-Base interactions energy: -661.211 where: short stacking energy: -286.523 Base-Backbone interact. energy: -0.946 local terms energy: -268.145237 where: bonds (distance) C4'-P energy: -54.199 bonds (distance) P-C4' energy: -51.925 flat angles C4'-P-C4' energy: -47.730 flat angles P-C4'-P energy: -35.239 tors. eta vs tors. theta energy: -79.052 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -1075.673402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.673402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.473402 (E_RNA) where: Base-Base interactions energy: -659.638 where: short stacking energy: -276.037 Base-Backbone interact. energy: -0.110 local terms energy: -282.725169 where: bonds (distance) C4'-P energy: -51.349 bonds (distance) P-C4' energy: -51.735 flat angles C4'-P-C4' energy: -59.479 flat angles P-C4'-P energy: -38.939 tors. eta vs tors. theta energy: -81.223 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -1071.996682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.996682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.196682 (E_RNA) where: Base-Base interactions energy: -663.662 where: short stacking energy: -281.158 Base-Backbone interact. energy: -1.117 local terms energy: -270.417006 where: bonds (distance) C4'-P energy: -46.519 bonds (distance) P-C4' energy: -40.854 flat angles C4'-P-C4' energy: -60.685 flat angles P-C4'-P energy: -41.531 tors. eta vs tors. theta energy: -80.827 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -1044.966542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.966542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.966542 (E_RNA) where: Base-Base interactions energy: -635.146 where: short stacking energy: -262.134 Base-Backbone interact. energy: -0.232 local terms energy: -274.589160 where: bonds (distance) C4'-P energy: -57.265 bonds (distance) P-C4' energy: -52.315 flat angles C4'-P-C4' energy: -56.510 flat angles P-C4'-P energy: -37.670 tors. eta vs tors. theta energy: -70.829 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -924.141743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.141743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.741743 (E_RNA) where: Base-Base interactions energy: -537.342 where: short stacking energy: -225.727 Base-Backbone interact. energy: 0.983 local terms energy: -256.383298 where: bonds (distance) C4'-P energy: -52.372 bonds (distance) P-C4' energy: -52.012 flat angles C4'-P-C4' energy: -53.366 flat angles P-C4'-P energy: -32.160 tors. eta vs tors. theta energy: -66.473 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -973.960990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.960990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.960990 (E_RNA) where: Base-Base interactions energy: -596.770 where: short stacking energy: -243.857 Base-Backbone interact. energy: -0.262 local terms energy: -241.929000 where: bonds (distance) C4'-P energy: -48.085 bonds (distance) P-C4' energy: -45.963 flat angles C4'-P-C4' energy: -49.205 flat angles P-C4'-P energy: -30.242 tors. eta vs tors. theta energy: -68.435 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -886.808608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.808608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.808608 (E_RNA) where: Base-Base interactions energy: -523.863 where: short stacking energy: -202.722 Base-Backbone interact. energy: -0.177 local terms energy: -227.768998 where: bonds (distance) C4'-P energy: -46.378 bonds (distance) P-C4' energy: -45.547 flat angles C4'-P-C4' energy: -50.545 flat angles P-C4'-P energy: -37.743 tors. eta vs tors. theta energy: -47.556 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -817.857307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.857307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.857307 (E_RNA) where: Base-Base interactions energy: -466.116 where: short stacking energy: -201.214 Base-Backbone interact. energy: 2.712 local terms energy: -219.452870 where: bonds (distance) C4'-P energy: -46.315 bonds (distance) P-C4' energy: -34.984 flat angles C4'-P-C4' energy: -45.302 flat angles P-C4'-P energy: -41.533 tors. eta vs tors. theta energy: -51.319 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -798.189903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.189903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.189903 (E_RNA) where: Base-Base interactions energy: -456.876 where: short stacking energy: -193.555 Base-Backbone interact. energy: -0.775 local terms energy: -205.539152 where: bonds (distance) C4'-P energy: -35.890 bonds (distance) P-C4' energy: -49.165 flat angles C4'-P-C4' energy: -42.150 flat angles P-C4'-P energy: -21.578 tors. eta vs tors. theta energy: -56.756 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -780.773050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.773050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.773050 (E_RNA) where: Base-Base interactions energy: -434.979 where: short stacking energy: -199.736 Base-Backbone interact. energy: 1.231 local terms energy: -212.025036 where: bonds (distance) C4'-P energy: -48.237 bonds (distance) P-C4' energy: -41.992 flat angles C4'-P-C4' energy: -48.632 flat angles P-C4'-P energy: -27.718 tors. eta vs tors. theta energy: -45.447 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -1082.465360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.465360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.465360 (E_RNA) where: Base-Base interactions energy: -669.806 where: short stacking energy: -274.068 Base-Backbone interact. energy: -1.597 local terms energy: -276.062487 where: bonds (distance) C4'-P energy: -52.156 bonds (distance) P-C4' energy: -49.280 flat angles C4'-P-C4' energy: -56.777 flat angles P-C4'-P energy: -40.740 tors. eta vs tors. theta energy: -77.110 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -1062.331879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.331879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.531879 (E_RNA) where: Base-Base interactions energy: -658.479 where: short stacking energy: -286.686 Base-Backbone interact. energy: -0.537 local terms energy: -266.515632 where: bonds (distance) C4'-P energy: -40.283 bonds (distance) P-C4' energy: -45.597 flat angles C4'-P-C4' energy: -58.875 flat angles P-C4'-P energy: -35.146 tors. eta vs tors. theta energy: -86.614 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -1056.661810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.661810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.861810 (E_RNA) where: Base-Base interactions energy: -648.909 where: short stacking energy: -279.668 Base-Backbone interact. energy: 1.291 local terms energy: -272.244638 where: bonds (distance) C4'-P energy: -43.425 bonds (distance) P-C4' energy: -54.860 flat angles C4'-P-C4' energy: -55.810 flat angles P-C4'-P energy: -37.319 tors. eta vs tors. theta energy: -80.830 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -1054.797220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.797220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.797220 (E_RNA) where: Base-Base interactions energy: -632.703 where: short stacking energy: -281.111 Base-Backbone interact. energy: 0.032 local terms energy: -287.126272 where: bonds (distance) C4'-P energy: -55.936 bonds (distance) P-C4' energy: -57.365 flat angles C4'-P-C4' energy: -52.852 flat angles P-C4'-P energy: -38.736 tors. eta vs tors. theta energy: -82.238 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -926.085130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.085130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.085130 (E_RNA) where: Base-Base interactions energy: -554.594 where: short stacking energy: -222.684 Base-Backbone interact. energy: 0.923 local terms energy: -237.414653 where: bonds (distance) C4'-P energy: -46.891 bonds (distance) P-C4' energy: -54.165 flat angles C4'-P-C4' energy: -49.806 flat angles P-C4'-P energy: -29.748 tors. eta vs tors. theta energy: -56.805 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -981.219937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.219937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.019937 (E_RNA) where: Base-Base interactions energy: -602.889 where: short stacking energy: -245.085 Base-Backbone interact. energy: -1.566 local terms energy: -243.565595 where: bonds (distance) C4'-P energy: -54.202 bonds (distance) P-C4' energy: -45.355 flat angles C4'-P-C4' energy: -44.491 flat angles P-C4'-P energy: -34.794 tors. eta vs tors. theta energy: -64.723 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -868.565423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.565423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.565423 (E_RNA) where: Base-Base interactions energy: -503.512 where: short stacking energy: -224.754 Base-Backbone interact. energy: 0.309 local terms energy: -230.362359 where: bonds (distance) C4'-P energy: -41.257 bonds (distance) P-C4' energy: -49.124 flat angles C4'-P-C4' energy: -42.950 flat angles P-C4'-P energy: -35.249 tors. eta vs tors. theta energy: -61.782 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -816.594193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.594193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.794193 (E_RNA) where: Base-Base interactions energy: -468.939 where: short stacking energy: -188.139 Base-Backbone interact. energy: -0.031 local terms energy: -210.823469 where: bonds (distance) C4'-P energy: -32.804 bonds (distance) P-C4' energy: -52.951 flat angles C4'-P-C4' energy: -52.110 flat angles P-C4'-P energy: -36.038 tors. eta vs tors. theta energy: -36.921 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -807.853605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.853605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.853605 (E_RNA) where: Base-Base interactions energy: -467.534 where: short stacking energy: -201.601 Base-Backbone interact. energy: -1.001 local terms energy: -204.318320 where: bonds (distance) C4'-P energy: -38.590 bonds (distance) P-C4' energy: -38.980 flat angles C4'-P-C4' energy: -49.730 flat angles P-C4'-P energy: -22.697 tors. eta vs tors. theta energy: -54.321 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -752.316199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.316199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.316199 (E_RNA) where: Base-Base interactions energy: -441.580 where: short stacking energy: -184.687 Base-Backbone interact. energy: 1.215 local terms energy: -185.950353 where: bonds (distance) C4'-P energy: -28.220 bonds (distance) P-C4' energy: -33.744 flat angles C4'-P-C4' energy: -52.980 flat angles P-C4'-P energy: -26.826 tors. eta vs tors. theta energy: -44.181 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -1088.250880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.250880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.250880 (E_RNA) where: Base-Base interactions energy: -660.232 where: short stacking energy: -288.763 Base-Backbone interact. energy: 1.126 local terms energy: -294.144769 where: bonds (distance) C4'-P energy: -50.510 bonds (distance) P-C4' energy: -54.224 flat angles C4'-P-C4' energy: -60.631 flat angles P-C4'-P energy: -44.840 tors. eta vs tors. theta energy: -83.939 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -1066.532100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.532100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.732100 (E_RNA) where: Base-Base interactions energy: -652.350 where: short stacking energy: -278.123 Base-Backbone interact. energy: -0.424 local terms energy: -276.958271 where: bonds (distance) C4'-P energy: -49.277 bonds (distance) P-C4' energy: -50.735 flat angles C4'-P-C4' energy: -58.883 flat angles P-C4'-P energy: -36.227 tors. eta vs tors. theta energy: -81.836 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -1066.519561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.519561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.519561 (E_RNA) where: Base-Base interactions energy: -642.719 where: short stacking energy: -269.602 Base-Backbone interact. energy: -0.289 local terms energy: -288.511380 where: bonds (distance) C4'-P energy: -53.474 bonds (distance) P-C4' energy: -50.941 flat angles C4'-P-C4' energy: -62.542 flat angles P-C4'-P energy: -39.216 tors. eta vs tors. theta energy: -82.338 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -1059.304110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.304110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.304110 (E_RNA) where: Base-Base interactions energy: -641.178 where: short stacking energy: -269.030 Base-Backbone interact. energy: 0.224 local terms energy: -283.349688 where: bonds (distance) C4'-P energy: -47.375 bonds (distance) P-C4' energy: -54.788 flat angles C4'-P-C4' energy: -56.553 flat angles P-C4'-P energy: -42.137 tors. eta vs tors. theta energy: -82.496 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -989.546359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.546359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.746359 (E_RNA) where: Base-Base interactions energy: -589.058 where: short stacking energy: -246.632 Base-Backbone interact. energy: -1.824 local terms energy: -261.864443 where: bonds (distance) C4'-P energy: -53.751 bonds (distance) P-C4' energy: -45.332 flat angles C4'-P-C4' energy: -56.057 flat angles P-C4'-P energy: -39.983 tors. eta vs tors. theta energy: -66.740 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -926.783740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.783740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.783740 (E_RNA) where: Base-Base interactions energy: -548.606 where: short stacking energy: -222.706 Base-Backbone interact. energy: -1.280 local terms energy: -241.897673 where: bonds (distance) C4'-P energy: -40.558 bonds (distance) P-C4' energy: -49.305 flat angles C4'-P-C4' energy: -59.161 flat angles P-C4'-P energy: -33.559 tors. eta vs tors. theta energy: -59.315 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -856.773529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.773529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.573529 (E_RNA) where: Base-Base interactions energy: -494.496 where: short stacking energy: -220.528 Base-Backbone interact. energy: 0.495 local terms energy: -229.572436 where: bonds (distance) C4'-P energy: -48.436 bonds (distance) P-C4' energy: -44.786 flat angles C4'-P-C4' energy: -37.649 flat angles P-C4'-P energy: -36.166 tors. eta vs tors. theta energy: -62.536 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -855.930704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.930704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.130704 (E_RNA) where: Base-Base interactions energy: -491.787 where: short stacking energy: -220.565 Base-Backbone interact. energy: -0.411 local terms energy: -226.933074 where: bonds (distance) C4'-P energy: -47.896 bonds (distance) P-C4' energy: -42.939 flat angles C4'-P-C4' energy: -48.533 flat angles P-C4'-P energy: -28.676 tors. eta vs tors. theta energy: -58.890 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -796.056298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.056298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.456298 (E_RNA) where: Base-Base interactions energy: -442.243 where: short stacking energy: -195.805 Base-Backbone interact. energy: -0.868 local terms energy: -223.345596 where: bonds (distance) C4'-P energy: -39.326 bonds (distance) P-C4' energy: -40.964 flat angles C4'-P-C4' energy: -60.055 flat angles P-C4'-P energy: -34.256 tors. eta vs tors. theta energy: -48.745 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -770.082521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.082521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.082521 (E_RNA) where: Base-Base interactions energy: -433.947 where: short stacking energy: -179.590 Base-Backbone interact. energy: -0.569 local terms energy: -200.566110 where: bonds (distance) C4'-P energy: -37.775 bonds (distance) P-C4' energy: -43.756 flat angles C4'-P-C4' energy: -30.921 flat angles P-C4'-P energy: -37.717 tors. eta vs tors. theta energy: -50.397 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -1084.352205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.352205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.552205 (E_RNA) where: Base-Base interactions energy: -664.925 where: short stacking energy: -280.767 Base-Backbone interact. energy: -0.109 local terms energy: -282.518567 where: bonds (distance) C4'-P energy: -46.688 bonds (distance) P-C4' energy: -55.966 flat angles C4'-P-C4' energy: -55.644 flat angles P-C4'-P energy: -42.669 tors. eta vs tors. theta energy: -81.552 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -1081.246329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.246329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.046329 (E_RNA) where: Base-Base interactions energy: -656.949 where: short stacking energy: -277.482 Base-Backbone interact. energy: -0.724 local terms energy: -290.373699 where: bonds (distance) C4'-P energy: -48.887 bonds (distance) P-C4' energy: -57.136 flat angles C4'-P-C4' energy: -61.906 flat angles P-C4'-P energy: -40.931 tors. eta vs tors. theta energy: -81.513 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -1040.505356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.505356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.305356 (E_RNA) where: Base-Base interactions energy: -641.545 where: short stacking energy: -269.944 Base-Backbone interact. energy: 2.513 local terms energy: -268.273446 where: bonds (distance) C4'-P energy: -48.751 bonds (distance) P-C4' energy: -46.518 flat angles C4'-P-C4' energy: -60.046 flat angles P-C4'-P energy: -35.110 tors. eta vs tors. theta energy: -77.849 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -1047.361088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.361088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.761088 (E_RNA) where: Base-Base interactions energy: -643.723 where: short stacking energy: -272.035 Base-Backbone interact. energy: -0.630 local terms energy: -273.408499 where: bonds (distance) C4'-P energy: -42.327 bonds (distance) P-C4' energy: -57.901 flat angles C4'-P-C4' energy: -54.250 flat angles P-C4'-P energy: -40.110 tors. eta vs tors. theta energy: -78.820 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -998.021262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.021262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.821262 (E_RNA) where: Base-Base interactions energy: -603.292 where: short stacking energy: -257.638 Base-Backbone interact. energy: -0.539 local terms energy: -260.990673 where: bonds (distance) C4'-P energy: -45.570 bonds (distance) P-C4' energy: -50.916 flat angles C4'-P-C4' energy: -59.576 flat angles P-C4'-P energy: -38.306 tors. eta vs tors. theta energy: -66.623 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -892.757778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.757778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.757778 (E_RNA) where: Base-Base interactions energy: -529.542 where: short stacking energy: -219.807 Base-Backbone interact. energy: -0.484 local terms energy: -227.732301 where: bonds (distance) C4'-P energy: -24.863 bonds (distance) P-C4' energy: -49.313 flat angles C4'-P-C4' energy: -52.057 flat angles P-C4'-P energy: -39.971 tors. eta vs tors. theta energy: -61.528 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -868.367589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.367589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.567589 (E_RNA) where: Base-Base interactions energy: -497.783 where: short stacking energy: -222.434 Base-Backbone interact. energy: -2.398 local terms energy: -231.386251 where: bonds (distance) C4'-P energy: -45.703 bonds (distance) P-C4' energy: -48.246 flat angles C4'-P-C4' energy: -48.891 flat angles P-C4'-P energy: -34.768 tors. eta vs tors. theta energy: -53.779 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -849.860921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.860921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.460921 (E_RNA) where: Base-Base interactions energy: -481.726 where: short stacking energy: -218.391 Base-Backbone interact. energy: -1.392 local terms energy: -235.343142 where: bonds (distance) C4'-P energy: -51.827 bonds (distance) P-C4' energy: -45.692 flat angles C4'-P-C4' energy: -52.179 flat angles P-C4'-P energy: -29.915 tors. eta vs tors. theta energy: -55.730 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -816.832612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.832612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.632612 (E_RNA) where: Base-Base interactions energy: -473.823 where: short stacking energy: -200.504 Base-Backbone interact. energy: -0.654 local terms energy: -209.155684 where: bonds (distance) C4'-P energy: -42.048 bonds (distance) P-C4' energy: -36.025 flat angles C4'-P-C4' energy: -44.077 flat angles P-C4'-P energy: -32.669 tors. eta vs tors. theta energy: -54.336 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -798.959285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.959285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.759285 (E_RNA) where: Base-Base interactions energy: -458.469 where: short stacking energy: -180.145 Base-Backbone interact. energy: 0.727 local terms energy: -208.017133 where: bonds (distance) C4'-P energy: -37.249 bonds (distance) P-C4' energy: -40.947 flat angles C4'-P-C4' energy: -49.853 flat angles P-C4'-P energy: -29.263 tors. eta vs tors. theta energy: -50.705 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -1104.703459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.703459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.703459 (E_RNA) where: Base-Base interactions energy: -674.554 where: short stacking energy: -287.749 Base-Backbone interact. energy: 0.396 local terms energy: -295.545582 where: bonds (distance) C4'-P energy: -56.462 bonds (distance) P-C4' energy: -59.343 flat angles C4'-P-C4' energy: -60.169 flat angles P-C4'-P energy: -36.887 tors. eta vs tors. theta energy: -82.685 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -1073.941269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.941269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.141269 (E_RNA) where: Base-Base interactions energy: -648.307 where: short stacking energy: -291.418 Base-Backbone interact. energy: -0.906 local terms energy: -287.929001 where: bonds (distance) C4'-P energy: -49.553 bonds (distance) P-C4' energy: -49.953 flat angles C4'-P-C4' energy: -62.213 flat angles P-C4'-P energy: -43.290 tors. eta vs tors. theta energy: -82.920 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -1041.106202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.106202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.306202 (E_RNA) where: Base-Base interactions energy: -633.157 where: short stacking energy: -272.210 Base-Backbone interact. energy: 1.196 local terms energy: -272.344676 where: bonds (distance) C4'-P energy: -46.403 bonds (distance) P-C4' energy: -56.098 flat angles C4'-P-C4' energy: -54.335 flat angles P-C4'-P energy: -37.595 tors. eta vs tors. theta energy: -77.913 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -1032.421097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.421097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.621097 (E_RNA) where: Base-Base interactions energy: -638.540 where: short stacking energy: -265.140 Base-Backbone interact. energy: -0.405 local terms energy: -256.676047 where: bonds (distance) C4'-P energy: -48.385 bonds (distance) P-C4' energy: -46.607 flat angles C4'-P-C4' energy: -49.131 flat angles P-C4'-P energy: -38.615 tors. eta vs tors. theta energy: -73.938 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -1011.071659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.071659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.271659 (E_RNA) where: Base-Base interactions energy: -595.597 where: short stacking energy: -248.508 Base-Backbone interact. energy: -0.396 local terms energy: -278.278423 where: bonds (distance) C4'-P energy: -51.858 bonds (distance) P-C4' energy: -50.860 flat angles C4'-P-C4' energy: -57.510 flat angles P-C4'-P energy: -48.364 tors. eta vs tors. theta energy: -69.687 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -900.967526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.967526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.167526 (E_RNA) where: Base-Base interactions energy: -527.603 where: short stacking energy: -226.875 Base-Backbone interact. energy: -0.923 local terms energy: -235.641803 where: bonds (distance) C4'-P energy: -43.979 bonds (distance) P-C4' energy: -41.207 flat angles C4'-P-C4' energy: -50.822 flat angles P-C4'-P energy: -31.167 tors. eta vs tors. theta energy: -68.468 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -857.961567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.961567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.161567 (E_RNA) where: Base-Base interactions energy: -491.385 where: short stacking energy: -208.411 Base-Backbone interact. energy: -0.709 local terms energy: -229.067754 where: bonds (distance) C4'-P energy: -46.708 bonds (distance) P-C4' energy: -44.484 flat angles C4'-P-C4' energy: -49.197 flat angles P-C4'-P energy: -31.974 tors. eta vs tors. theta energy: -56.704 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -827.728690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.728690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.728690 (E_RNA) where: Base-Base interactions energy: -461.561 where: short stacking energy: -187.930 Base-Backbone interact. energy: -1.525 local terms energy: -229.642053 where: bonds (distance) C4'-P energy: -44.466 bonds (distance) P-C4' energy: -48.086 flat angles C4'-P-C4' energy: -45.051 flat angles P-C4'-P energy: -36.920 tors. eta vs tors. theta energy: -55.119 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -810.642333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.642333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.042333 (E_RNA) where: Base-Base interactions energy: -461.225 where: short stacking energy: -187.825 Base-Backbone interact. energy: -1.083 local terms energy: -218.734396 where: bonds (distance) C4'-P energy: -49.400 bonds (distance) P-C4' energy: -41.007 flat angles C4'-P-C4' energy: -47.291 flat angles P-C4'-P energy: -28.709 tors. eta vs tors. theta energy: -52.328 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -785.814296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.814296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.614296 (E_RNA) where: Base-Base interactions energy: -458.968 where: short stacking energy: -181.124 Base-Backbone interact. energy: -1.309 local terms energy: -192.337839 where: bonds (distance) C4'-P energy: -28.024 bonds (distance) P-C4' energy: -36.482 flat angles C4'-P-C4' energy: -50.318 flat angles P-C4'-P energy: -29.442 tors. eta vs tors. theta energy: -48.072 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -1104.199578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.199578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.399578 (E_RNA) where: Base-Base interactions energy: -686.758 where: short stacking energy: -279.300 Base-Backbone interact. energy: -0.781 local terms energy: -279.860808 where: bonds (distance) C4'-P energy: -43.348 bonds (distance) P-C4' energy: -59.681 flat angles C4'-P-C4' energy: -60.088 flat angles P-C4'-P energy: -37.222 tors. eta vs tors. theta energy: -79.522 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -1076.861302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.861302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.061302 (E_RNA) where: Base-Base interactions energy: -657.290 where: short stacking energy: -287.475 Base-Backbone interact. energy: -1.486 local terms energy: -281.285417 where: bonds (distance) C4'-P energy: -53.591 bonds (distance) P-C4' energy: -54.288 flat angles C4'-P-C4' energy: -61.186 flat angles P-C4'-P energy: -30.214 tors. eta vs tors. theta energy: -82.007 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -1055.167939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.167939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.167939 (E_RNA) where: Base-Base interactions energy: -656.995 where: short stacking energy: -274.316 Base-Backbone interact. energy: 0.724 local terms energy: -263.897066 where: bonds (distance) C4'-P energy: -50.858 bonds (distance) P-C4' energy: -47.072 flat angles C4'-P-C4' energy: -57.060 flat angles P-C4'-P energy: -36.773 tors. eta vs tors. theta energy: -72.135 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -1042.422800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.422800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.622800 (E_RNA) where: Base-Base interactions energy: -625.494 where: short stacking energy: -275.428 Base-Backbone interact. energy: -0.743 local terms energy: -279.385466 where: bonds (distance) C4'-P energy: -48.573 bonds (distance) P-C4' energy: -50.973 flat angles C4'-P-C4' energy: -54.543 flat angles P-C4'-P energy: -41.016 tors. eta vs tors. theta energy: -84.281 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -993.586580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.586580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.786580 (E_RNA) where: Base-Base interactions energy: -594.988 where: short stacking energy: -257.554 Base-Backbone interact. energy: -0.351 local terms energy: -261.447824 where: bonds (distance) C4'-P energy: -51.067 bonds (distance) P-C4' energy: -51.479 flat angles C4'-P-C4' energy: -48.505 flat angles P-C4'-P energy: -37.791 tors. eta vs tors. theta energy: -72.606 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -908.893651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.893651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.893651 (E_RNA) where: Base-Base interactions energy: -522.226 where: short stacking energy: -228.455 Base-Backbone interact. energy: 0.014 local terms energy: -251.682046 where: bonds (distance) C4'-P energy: -43.502 bonds (distance) P-C4' energy: -44.334 flat angles C4'-P-C4' energy: -61.330 flat angles P-C4'-P energy: -37.271 tors. eta vs tors. theta energy: -65.245 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -882.190902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.190902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.390902 (E_RNA) where: Base-Base interactions energy: -525.438 where: short stacking energy: -210.032 Base-Backbone interact. energy: -0.855 local terms energy: -228.097556 where: bonds (distance) C4'-P energy: -46.633 bonds (distance) P-C4' energy: -36.376 flat angles C4'-P-C4' energy: -51.577 flat angles P-C4'-P energy: -33.631 tors. eta vs tors. theta energy: -59.880 Dist. restrs. and SS energy: -127.800 (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: 459 Temperature: 1.250000 Total energy: -821.817616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.817616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.417616 (E_RNA) where: Base-Base interactions energy: -471.291 where: short stacking energy: -199.862 Base-Backbone interact. energy: -0.393 local terms energy: -218.733310 where: bonds (distance) C4'-P energy: -49.993 bonds (distance) P-C4' energy: -35.670 flat angles C4'-P-C4' energy: -53.243 flat angles P-C4'-P energy: -31.611 tors. eta vs tors. theta energy: -48.216 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -764.805545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.805545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.805545 (E_RNA) where: Base-Base interactions energy: -411.755 where: short stacking energy: -169.402 Base-Backbone interact. energy: -1.007 local terms energy: -217.043667 where: bonds (distance) C4'-P energy: -39.983 bonds (distance) P-C4' energy: -58.621 flat angles C4'-P-C4' energy: -44.823 flat angles P-C4'-P energy: -38.253 tors. eta vs tors. theta energy: -35.363 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -790.184917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.184917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.984917 (E_RNA) where: Base-Base interactions energy: -459.397 where: short stacking energy: -197.934 Base-Backbone interact. energy: -1.431 local terms energy: -196.157367 where: bonds (distance) C4'-P energy: -33.845 bonds (distance) P-C4' energy: -38.233 flat angles C4'-P-C4' energy: -32.301 flat angles P-C4'-P energy: -30.644 tors. eta vs tors. theta energy: -61.133 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -1102.513519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.513519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.513519 (E_RNA) where: Base-Base interactions energy: -675.065 where: short stacking energy: -276.847 Base-Backbone interact. energy: -0.478 local terms energy: -291.970793 where: bonds (distance) C4'-P energy: -57.751 bonds (distance) P-C4' energy: -48.226 flat angles C4'-P-C4' energy: -60.170 flat angles P-C4'-P energy: -48.080 tors. eta vs tors. theta energy: -77.743 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -1088.386519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.386519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.986519 (E_RNA) where: Base-Base interactions energy: -663.789 where: short stacking energy: -283.678 Base-Backbone interact. energy: -0.140 local terms energy: -293.057669 where: bonds (distance) C4'-P energy: -53.165 bonds (distance) P-C4' energy: -44.963 flat angles C4'-P-C4' energy: -63.313 flat angles P-C4'-P energy: -48.646 tors. eta vs tors. theta energy: -82.971 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -1058.485525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.485525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.685525 (E_RNA) where: Base-Base interactions energy: -664.825 where: short stacking energy: -272.359 Base-Backbone interact. energy: -1.656 local terms energy: -264.204526 where: bonds (distance) C4'-P energy: -51.912 bonds (distance) P-C4' energy: -43.000 flat angles C4'-P-C4' energy: -57.275 flat angles P-C4'-P energy: -35.360 tors. eta vs tors. theta energy: -76.657 Dist. restrs. and SS energy: -127.800 (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: 460 Temperature: 1.050000 Total energy: -1008.539854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.539854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.739854 (E_RNA) where: Base-Base interactions energy: -611.781 where: short stacking energy: -262.267 Base-Backbone interact. energy: -0.453 local terms energy: -259.505946 where: bonds (distance) C4'-P energy: -35.614 bonds (distance) P-C4' energy: -54.385 flat angles C4'-P-C4' energy: -55.267 flat angles P-C4'-P energy: -40.802 tors. eta vs tors. theta energy: -73.438 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -1006.460056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.460056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.660056 (E_RNA) where: Base-Base interactions energy: -611.979 where: short stacking energy: -257.570 Base-Backbone interact. energy: -0.271 local terms energy: -257.410717 where: bonds (distance) C4'-P energy: -52.286 bonds (distance) P-C4' energy: -43.457 flat angles C4'-P-C4' energy: -50.296 flat angles P-C4'-P energy: -39.312 tors. eta vs tors. theta energy: -72.060 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -886.534385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.534385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.534385 (E_RNA) where: Base-Base interactions energy: -515.595 where: short stacking energy: -225.560 Base-Backbone interact. energy: -1.364 local terms energy: -234.575721 where: bonds (distance) C4'-P energy: -56.588 bonds (distance) P-C4' energy: -39.154 flat angles C4'-P-C4' energy: -45.520 flat angles P-C4'-P energy: -33.981 tors. eta vs tors. theta energy: -59.332 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -886.149837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.149837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.949837 (E_RNA) where: Base-Base interactions energy: -546.269 where: short stacking energy: -221.888 Base-Backbone interact. energy: 0.200 local terms energy: -206.881219 where: bonds (distance) C4'-P energy: -37.138 bonds (distance) P-C4' energy: -41.081 flat angles C4'-P-C4' energy: -50.857 flat angles P-C4'-P energy: -20.592 tors. eta vs tors. theta energy: -57.213 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -827.656842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.656842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.256842 (E_RNA) where: Base-Base interactions energy: -479.333 where: short stacking energy: -197.792 Base-Backbone interact. energy: 0.239 local terms energy: -217.163611 where: bonds (distance) C4'-P energy: -43.560 bonds (distance) P-C4' energy: -46.212 flat angles C4'-P-C4' energy: -49.486 flat angles P-C4'-P energy: -32.503 tors. eta vs tors. theta energy: -45.402 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -763.731932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.731932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.731932 (E_RNA) where: Base-Base interactions energy: -415.526 where: short stacking energy: -172.063 Base-Backbone interact. energy: -1.562 local terms energy: -211.643865 where: bonds (distance) C4'-P energy: -47.997 bonds (distance) P-C4' energy: -49.213 flat angles C4'-P-C4' energy: -40.345 flat angles P-C4'-P energy: -29.695 tors. eta vs tors. theta energy: -44.394 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -783.332161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.332161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.132161 (E_RNA) where: Base-Base interactions energy: -447.558 where: short stacking energy: -182.860 Base-Backbone interact. energy: -1.229 local terms energy: -201.345578 where: bonds (distance) C4'-P energy: -46.653 bonds (distance) P-C4' energy: -41.156 flat angles C4'-P-C4' energy: -44.348 flat angles P-C4'-P energy: -25.546 tors. eta vs tors. theta energy: -43.643 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -1088.975260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.975260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.175260 (E_RNA) where: Base-Base interactions energy: -671.066 where: short stacking energy: -292.310 Base-Backbone interact. energy: -0.222 local terms energy: -280.887071 where: bonds (distance) C4'-P energy: -41.604 bonds (distance) P-C4' energy: -51.899 flat angles C4'-P-C4' energy: -59.985 flat angles P-C4'-P energy: -42.333 tors. eta vs tors. theta energy: -85.066 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -1061.417784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.417784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.417784 (E_RNA) where: Base-Base interactions energy: -653.888 where: short stacking energy: -273.193 Base-Backbone interact. energy: -0.951 local terms energy: -271.579177 where: bonds (distance) C4'-P energy: -48.492 bonds (distance) P-C4' energy: -45.673 flat angles C4'-P-C4' energy: -54.824 flat angles P-C4'-P energy: -42.629 tors. eta vs tors. theta energy: -79.962 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -1039.865971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.865971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.865971 (E_RNA) where: Base-Base interactions energy: -626.050 where: short stacking energy: -272.314 Base-Backbone interact. energy: -0.279 local terms energy: -278.536319 where: bonds (distance) C4'-P energy: -42.228 bonds (distance) P-C4' energy: -56.309 flat angles C4'-P-C4' energy: -58.189 flat angles P-C4'-P energy: -42.916 tors. eta vs tors. theta energy: -78.894 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -1008.411358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.411358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.611358 (E_RNA) where: Base-Base interactions energy: -606.926 where: short stacking energy: -249.245 Base-Backbone interact. energy: -0.863 local terms energy: -263.822195 where: bonds (distance) C4'-P energy: -35.312 bonds (distance) P-C4' energy: -48.452 flat angles C4'-P-C4' energy: -59.078 flat angles P-C4'-P energy: -42.031 tors. eta vs tors. theta energy: -78.949 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -1024.984452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.984452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.784452 (E_RNA) where: Base-Base interactions energy: -622.354 where: short stacking energy: -271.380 Base-Backbone interact. energy: -0.245 local terms energy: -269.185333 where: bonds (distance) C4'-P energy: -53.114 bonds (distance) P-C4' energy: -39.894 flat angles C4'-P-C4' energy: -57.362 flat angles P-C4'-P energy: -35.201 tors. eta vs tors. theta energy: -83.614 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -885.488237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.488237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.288237 (E_RNA) where: Base-Base interactions energy: -505.563 where: short stacking energy: -214.123 Base-Backbone interact. energy: -1.565 local terms energy: -245.160249 where: bonds (distance) C4'-P energy: -48.736 bonds (distance) P-C4' energy: -49.416 flat angles C4'-P-C4' energy: -53.948 flat angles P-C4'-P energy: -35.064 tors. eta vs tors. theta energy: -57.997 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -835.395493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.395493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.195493 (E_RNA) where: Base-Base interactions energy: -481.779 where: short stacking energy: -205.098 Base-Backbone interact. energy: -0.220 local terms energy: -220.195954 where: bonds (distance) C4'-P energy: -42.510 bonds (distance) P-C4' energy: -36.280 flat angles C4'-P-C4' energy: -47.499 flat angles P-C4'-P energy: -38.843 tors. eta vs tors. theta energy: -55.063 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -813.675281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.675281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.475281 (E_RNA) where: Base-Base interactions energy: -468.172 where: short stacking energy: -197.921 Base-Backbone interact. energy: -1.601 local terms energy: -210.701298 where: bonds (distance) C4'-P energy: -37.332 bonds (distance) P-C4' energy: -37.930 flat angles C4'-P-C4' energy: -47.619 flat angles P-C4'-P energy: -41.104 tors. eta vs tors. theta energy: -46.716 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -766.792221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.792221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.792221 (E_RNA) where: Base-Base interactions energy: -440.885 where: short stacking energy: -175.213 Base-Backbone interact. energy: -1.998 local terms energy: -188.908705 where: bonds (distance) C4'-P energy: -29.415 bonds (distance) P-C4' energy: -43.158 flat angles C4'-P-C4' energy: -47.836 flat angles P-C4'-P energy: -25.505 tors. eta vs tors. theta energy: -42.995 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -773.270418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.270418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.270418 (E_RNA) where: Base-Base interactions energy: -436.294 where: short stacking energy: -172.333 Base-Backbone interact. energy: -1.234 local terms energy: -200.741979 where: bonds (distance) C4'-P energy: -40.693 bonds (distance) P-C4' energy: -49.965 flat angles C4'-P-C4' energy: -48.151 flat angles P-C4'-P energy: -21.814 tors. eta vs tors. theta energy: -40.119 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -1102.245278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.245278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.245278 (E_RNA) where: Base-Base interactions energy: -679.679 where: short stacking energy: -303.051 Base-Backbone interact. energy: -0.345 local terms energy: -287.221348 where: bonds (distance) C4'-P energy: -56.647 bonds (distance) P-C4' energy: -49.273 flat angles C4'-P-C4' energy: -52.591 flat angles P-C4'-P energy: -41.284 tors. eta vs tors. theta energy: -87.426 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -1084.646141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.646141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.646141 (E_RNA) where: Base-Base interactions energy: -666.748 where: short stacking energy: -294.385 Base-Backbone interact. energy: -0.240 local terms energy: -282.658496 where: bonds (distance) C4'-P energy: -53.520 bonds (distance) P-C4' energy: -52.537 flat angles C4'-P-C4' energy: -54.857 flat angles P-C4'-P energy: -41.409 tors. eta vs tors. theta energy: -80.336 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -1045.754529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.754529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.754529 (E_RNA) where: Base-Base interactions energy: -640.331 where: short stacking energy: -275.384 Base-Backbone interact. energy: -0.034 local terms energy: -270.389217 where: bonds (distance) C4'-P energy: -48.820 bonds (distance) P-C4' energy: -48.074 flat angles C4'-P-C4' energy: -55.291 flat angles P-C4'-P energy: -38.500 tors. eta vs tors. theta energy: -79.705 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -1025.513186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.513186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.513186 (E_RNA) where: Base-Base interactions energy: -620.984 where: short stacking energy: -255.937 Base-Backbone interact. energy: -0.078 local terms energy: -269.451510 where: bonds (distance) C4'-P energy: -47.147 bonds (distance) P-C4' energy: -47.054 flat angles C4'-P-C4' energy: -57.797 flat angles P-C4'-P energy: -37.574 tors. eta vs tors. theta energy: -79.879 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -1023.047437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.047437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.247437 (E_RNA) where: Base-Base interactions energy: -619.397 where: short stacking energy: -266.290 Base-Backbone interact. energy: -0.156 local terms energy: -266.694765 where: bonds (distance) C4'-P energy: -48.745 bonds (distance) P-C4' energy: -51.393 flat angles C4'-P-C4' energy: -53.698 flat angles P-C4'-P energy: -37.630 tors. eta vs tors. theta energy: -75.229 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -897.772424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.772424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.972424 (E_RNA) where: Base-Base interactions energy: -508.409 where: short stacking energy: -225.505 Base-Backbone interact. energy: -0.171 local terms energy: -252.392499 where: bonds (distance) C4'-P energy: -44.035 bonds (distance) P-C4' energy: -50.306 flat angles C4'-P-C4' energy: -53.900 flat angles P-C4'-P energy: -35.269 tors. eta vs tors. theta energy: -68.884 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -860.977528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.977528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.977528 (E_RNA) where: Base-Base interactions energy: -495.540 where: short stacking energy: -210.630 Base-Backbone interact. energy: -0.357 local terms energy: -230.080849 where: bonds (distance) C4'-P energy: -49.655 bonds (distance) P-C4' energy: -47.900 flat angles C4'-P-C4' energy: -40.629 flat angles P-C4'-P energy: -34.272 tors. eta vs tors. theta energy: -57.625 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -810.142705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.142705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.942705 (E_RNA) where: Base-Base interactions energy: -466.023 where: short stacking energy: -196.731 Base-Backbone interact. energy: -0.441 local terms energy: -210.478443 where: bonds (distance) C4'-P energy: -40.508 bonds (distance) P-C4' energy: -47.384 flat angles C4'-P-C4' energy: -49.709 flat angles P-C4'-P energy: -21.906 tors. eta vs tors. theta energy: -50.972 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -785.658573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.658573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.858573 (E_RNA) where: Base-Base interactions energy: -450.536 where: short stacking energy: -181.380 Base-Backbone interact. energy: -0.941 local terms energy: -197.381594 where: bonds (distance) C4'-P energy: -39.160 bonds (distance) P-C4' energy: -45.916 flat angles C4'-P-C4' energy: -35.870 flat angles P-C4'-P energy: -27.898 tors. eta vs tors. theta energy: -48.537 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -780.660429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.660429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.060429 (E_RNA) where: Base-Base interactions energy: -460.113 where: short stacking energy: -196.030 Base-Backbone interact. energy: -1.523 local terms energy: -189.424457 where: bonds (distance) C4'-P energy: -35.688 bonds (distance) P-C4' energy: -43.687 flat angles C4'-P-C4' energy: -32.629 flat angles P-C4'-P energy: -32.534 tors. eta vs tors. theta energy: -44.887 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -1096.514358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.514358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.514358 (E_RNA) where: Base-Base interactions energy: -683.996 where: short stacking energy: -289.544 Base-Backbone interact. energy: -0.528 local terms energy: -276.990241 where: bonds (distance) C4'-P energy: -41.430 bonds (distance) P-C4' energy: -54.686 flat angles C4'-P-C4' energy: -57.901 flat angles P-C4'-P energy: -42.744 tors. eta vs tors. theta energy: -80.229 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -1068.868232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.868232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.868232 (E_RNA) where: Base-Base interactions energy: -651.750 where: short stacking energy: -269.788 Base-Backbone interact. energy: -0.714 local terms energy: -281.404503 where: bonds (distance) C4'-P energy: -59.604 bonds (distance) P-C4' energy: -43.255 flat angles C4'-P-C4' energy: -59.757 flat angles P-C4'-P energy: -38.539 tors. eta vs tors. theta energy: -80.249 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -1043.955971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.955971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.155971 (E_RNA) where: Base-Base interactions energy: -641.137 where: short stacking energy: -268.744 Base-Backbone interact. energy: -0.945 local terms energy: -265.073986 where: bonds (distance) C4'-P energy: -42.486 bonds (distance) P-C4' energy: -57.422 flat angles C4'-P-C4' energy: -55.062 flat angles P-C4'-P energy: -30.513 tors. eta vs tors. theta energy: -79.590 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -1016.213316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.213316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.213316 (E_RNA) where: Base-Base interactions energy: -608.677 where: short stacking energy: -257.446 Base-Backbone interact. energy: -0.309 local terms energy: -272.227193 where: bonds (distance) C4'-P energy: -57.564 bonds (distance) P-C4' energy: -47.276 flat angles C4'-P-C4' energy: -51.926 flat angles P-C4'-P energy: -39.100 tors. eta vs tors. theta energy: -76.361 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -1016.506413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.506413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.706413 (E_RNA) where: Base-Base interactions energy: -617.884 where: short stacking energy: -258.725 Base-Backbone interact. energy: -1.456 local terms energy: -260.366887 where: bonds (distance) C4'-P energy: -39.964 bonds (distance) P-C4' energy: -50.651 flat angles C4'-P-C4' energy: -55.212 flat angles P-C4'-P energy: -39.410 tors. eta vs tors. theta energy: -75.129 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -885.433898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.433898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.033898 (E_RNA) where: Base-Base interactions energy: -519.986 where: short stacking energy: -220.231 Base-Backbone interact. energy: -0.802 local terms energy: -233.245365 where: bonds (distance) C4'-P energy: -40.344 bonds (distance) P-C4' energy: -42.859 flat angles C4'-P-C4' energy: -50.871 flat angles P-C4'-P energy: -42.578 tors. eta vs tors. theta energy: -56.594 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -863.169400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.169400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.369400 (E_RNA) where: Base-Base interactions energy: -497.978 where: short stacking energy: -212.149 Base-Backbone interact. energy: 0.431 local terms energy: -228.822371 where: bonds (distance) C4'-P energy: -48.693 bonds (distance) P-C4' energy: -44.833 flat angles C4'-P-C4' energy: -52.661 flat angles P-C4'-P energy: -30.619 tors. eta vs tors. theta energy: -52.017 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -822.384809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.384809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.184809 (E_RNA) where: Base-Base interactions energy: -445.222 where: short stacking energy: -207.713 Base-Backbone interact. energy: 0.066 local terms energy: -244.029402 where: bonds (distance) C4'-P energy: -52.217 bonds (distance) P-C4' energy: -48.576 flat angles C4'-P-C4' energy: -54.362 flat angles P-C4'-P energy: -27.861 tors. eta vs tors. theta energy: -61.014 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -784.765708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.765708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.765708 (E_RNA) where: Base-Base interactions energy: -447.328 where: short stacking energy: -192.468 Base-Backbone interact. energy: -0.305 local terms energy: -202.132685 where: bonds (distance) C4'-P energy: -40.530 bonds (distance) P-C4' energy: -42.857 flat angles C4'-P-C4' energy: -44.738 flat angles P-C4'-P energy: -27.421 tors. eta vs tors. theta energy: -46.587 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -769.611286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.611286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.811286 (E_RNA) where: Base-Base interactions energy: -448.704 where: short stacking energy: -179.717 Base-Backbone interact. energy: 0.281 local terms energy: -193.388219 where: bonds (distance) C4'-P energy: -34.644 bonds (distance) P-C4' energy: -51.968 flat angles C4'-P-C4' energy: -40.820 flat angles P-C4'-P energy: -23.763 tors. eta vs tors. theta energy: -42.192 Dist. restrs. and SS energy: -127.800 (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: 464 Temperature: 0.900000 Total energy: -1102.656982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.656982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.856982 (E_RNA) where: Base-Base interactions energy: -671.432 where: short stacking energy: -300.134 Base-Backbone interact. energy: -0.387 local terms energy: -294.037957 where: bonds (distance) C4'-P energy: -49.444 bonds (distance) P-C4' energy: -58.906 flat angles C4'-P-C4' energy: -57.087 flat angles P-C4'-P energy: -43.606 tors. eta vs tors. theta energy: -84.996 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -1073.090874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.090874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.890874 (E_RNA) where: Base-Base interactions energy: -666.173 where: short stacking energy: -278.418 Base-Backbone interact. energy: -0.876 local terms energy: -272.841798 where: bonds (distance) C4'-P energy: -53.302 bonds (distance) P-C4' energy: -43.764 flat angles C4'-P-C4' energy: -57.197 flat angles P-C4'-P energy: -45.093 tors. eta vs tors. theta energy: -73.486 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -1046.363286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.363286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.163286 (E_RNA) where: Base-Base interactions energy: -635.468 where: short stacking energy: -260.388 Base-Backbone interact. energy: -1.020 local terms energy: -276.675675 where: bonds (distance) C4'-P energy: -50.119 bonds (distance) P-C4' energy: -47.276 flat angles C4'-P-C4' energy: -60.191 flat angles P-C4'-P energy: -38.525 tors. eta vs tors. theta energy: -80.564 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -1019.696955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.696955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.896955 (E_RNA) where: Base-Base interactions energy: -608.041 where: short stacking energy: -254.494 Base-Backbone interact. energy: -1.677 local terms energy: -273.178905 where: bonds (distance) C4'-P energy: -53.279 bonds (distance) P-C4' energy: -45.630 flat angles C4'-P-C4' energy: -57.961 flat angles P-C4'-P energy: -40.619 tors. eta vs tors. theta energy: -75.689 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -1032.430581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.430581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.430581 (E_RNA) where: Base-Base interactions energy: -607.200 where: short stacking energy: -260.477 Base-Backbone interact. energy: 0.576 local terms energy: -290.806742 where: bonds (distance) C4'-P energy: -52.663 bonds (distance) P-C4' energy: -58.507 flat angles C4'-P-C4' energy: -62.905 flat angles P-C4'-P energy: -39.321 tors. eta vs tors. theta energy: -77.411 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -876.159248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.159248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.359248 (E_RNA) where: Base-Base interactions energy: -513.771 where: short stacking energy: -217.175 Base-Backbone interact. energy: -0.432 local terms energy: -225.156990 where: bonds (distance) C4'-P energy: -36.086 bonds (distance) P-C4' energy: -39.683 flat angles C4'-P-C4' energy: -56.481 flat angles P-C4'-P energy: -39.695 tors. eta vs tors. theta energy: -53.212 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -873.778909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.778909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.778909 (E_RNA) where: Base-Base interactions energy: -500.968 where: short stacking energy: -214.318 Base-Backbone interact. energy: -2.400 local terms energy: -235.411634 where: bonds (distance) C4'-P energy: -40.689 bonds (distance) P-C4' energy: -45.068 flat angles C4'-P-C4' energy: -52.207 flat angles P-C4'-P energy: -34.625 tors. eta vs tors. theta energy: -62.823 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -832.189184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.189184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.389184 (E_RNA) where: Base-Base interactions energy: -474.647 where: short stacking energy: -195.139 Base-Backbone interact. energy: -1.342 local terms energy: -219.399855 where: bonds (distance) C4'-P energy: -35.119 bonds (distance) P-C4' energy: -50.020 flat angles C4'-P-C4' energy: -53.708 flat angles P-C4'-P energy: -32.278 tors. eta vs tors. theta energy: -48.275 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -772.942742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.942742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.742742 (E_RNA) where: Base-Base interactions energy: -423.481 where: short stacking energy: -171.830 Base-Backbone interact. energy: -1.438 local terms energy: -214.823068 where: bonds (distance) C4'-P energy: -46.583 bonds (distance) P-C4' energy: -53.211 flat angles C4'-P-C4' energy: -40.148 flat angles P-C4'-P energy: -25.647 tors. eta vs tors. theta energy: -49.235 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -756.998265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.998265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.798265 (E_RNA) where: Base-Base interactions energy: -439.332 where: short stacking energy: -190.320 Base-Backbone interact. energy: -0.215 local terms energy: -184.250645 where: bonds (distance) C4'-P energy: -40.706 bonds (distance) P-C4' energy: -46.974 flat angles C4'-P-C4' energy: -23.233 flat angles P-C4'-P energy: -30.204 tors. eta vs tors. theta energy: -43.133 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -1095.219401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.219401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.019401 (E_RNA) where: Base-Base interactions energy: -679.668 where: short stacking energy: -285.329 Base-Backbone interact. energy: -0.578 local terms energy: -281.773558 where: bonds (distance) C4'-P energy: -49.409 bonds (distance) P-C4' energy: -49.584 flat angles C4'-P-C4' energy: -63.452 flat angles P-C4'-P energy: -36.708 tors. eta vs tors. theta energy: -82.621 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -1065.253212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.253212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.453212 (E_RNA) where: Base-Base interactions energy: -643.461 where: short stacking energy: -256.873 Base-Backbone interact. energy: -0.779 local terms energy: -284.212400 where: bonds (distance) C4'-P energy: -50.672 bonds (distance) P-C4' energy: -55.435 flat angles C4'-P-C4' energy: -54.608 flat angles P-C4'-P energy: -44.857 tors. eta vs tors. theta energy: -78.640 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -1066.275881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.275881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.475881 (E_RNA) where: Base-Base interactions energy: -637.402 where: short stacking energy: -270.508 Base-Backbone interact. energy: -0.393 local terms energy: -291.681190 where: bonds (distance) C4'-P energy: -49.841 bonds (distance) P-C4' energy: -58.066 flat angles C4'-P-C4' energy: -60.562 flat angles P-C4'-P energy: -43.492 tors. eta vs tors. theta energy: -79.720 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -1013.731205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.731205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.531205 (E_RNA) where: Base-Base interactions energy: -615.440 where: short stacking energy: -261.867 Base-Backbone interact. energy: -1.163 local terms energy: -263.928390 where: bonds (distance) C4'-P energy: -49.024 bonds (distance) P-C4' energy: -53.402 flat angles C4'-P-C4' energy: -48.986 flat angles P-C4'-P energy: -36.732 tors. eta vs tors. theta energy: -75.784 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -981.599180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.599180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.799180 (E_RNA) where: Base-Base interactions energy: -594.704 where: short stacking energy: -229.238 Base-Backbone interact. energy: -0.923 local terms energy: -249.172286 where: bonds (distance) C4'-P energy: -48.437 bonds (distance) P-C4' energy: -46.639 flat angles C4'-P-C4' energy: -60.066 flat angles P-C4'-P energy: -32.300 tors. eta vs tors. theta energy: -61.730 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -881.629608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.629608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.629608 (E_RNA) where: Base-Base interactions energy: -513.782 where: short stacking energy: -236.314 Base-Backbone interact. energy: 2.272 local terms energy: -235.119902 where: bonds (distance) C4'-P energy: -31.413 bonds (distance) P-C4' energy: -48.346 flat angles C4'-P-C4' energy: -57.946 flat angles P-C4'-P energy: -33.102 tors. eta vs tors. theta energy: -64.312 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -848.848274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.848274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.048274 (E_RNA) where: Base-Base interactions energy: -485.392 where: short stacking energy: -223.470 Base-Backbone interact. energy: -0.765 local terms energy: -225.891208 where: bonds (distance) C4'-P energy: -36.773 bonds (distance) P-C4' energy: -49.745 flat angles C4'-P-C4' energy: -53.177 flat angles P-C4'-P energy: -24.035 tors. eta vs tors. theta energy: -62.161 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -814.825350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.825350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.025350 (E_RNA) where: Base-Base interactions energy: -468.716 where: short stacking energy: -195.182 Base-Backbone interact. energy: -0.281 local terms energy: -218.027572 where: bonds (distance) C4'-P energy: -36.179 bonds (distance) P-C4' energy: -52.971 flat angles C4'-P-C4' energy: -50.577 flat angles P-C4'-P energy: -29.695 tors. eta vs tors. theta energy: -48.606 Dist. restrs. and SS energy: -127.800 (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: 465 Temperature: 1.300000 Total energy: -819.498709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.498709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.498709 (E_RNA) where: Base-Base interactions energy: -468.844 where: short stacking energy: -205.603 Base-Backbone interact. energy: -1.231 local terms energy: -214.424326 where: bonds (distance) C4'-P energy: -40.157 bonds (distance) P-C4' energy: -40.790 flat angles C4'-P-C4' energy: -43.247 flat angles P-C4'-P energy: -34.036 tors. eta vs tors. theta energy: -56.194 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -772.509465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.509465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.309465 (E_RNA) where: Base-Base interactions energy: -423.200 where: short stacking energy: -171.606 Base-Backbone interact. energy: -0.312 local terms energy: -215.797513 where: bonds (distance) C4'-P energy: -36.348 bonds (distance) P-C4' energy: -47.924 flat angles C4'-P-C4' energy: -48.686 flat angles P-C4'-P energy: -34.413 tors. eta vs tors. theta energy: -48.426 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -1081.882410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.882410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.882410 (E_RNA) where: Base-Base interactions energy: -661.179 where: short stacking energy: -284.884 Base-Backbone interact. energy: -0.601 local terms energy: -285.102704 where: bonds (distance) C4'-P energy: -45.809 bonds (distance) P-C4' energy: -50.119 flat angles C4'-P-C4' energy: -60.314 flat angles P-C4'-P energy: -44.520 tors. eta vs tors. theta energy: -84.340 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -1094.478321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.478321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.478321 (E_RNA) where: Base-Base interactions energy: -661.036 where: short stacking energy: -275.875 Base-Backbone interact. energy: -1.130 local terms energy: -297.312664 where: bonds (distance) C4'-P energy: -57.762 bonds (distance) P-C4' energy: -51.199 flat angles C4'-P-C4' energy: -59.187 flat angles P-C4'-P energy: -46.889 tors. eta vs tors. theta energy: -82.275 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -1054.514034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.514034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.714034 (E_RNA) where: Base-Base interactions energy: -644.655 where: short stacking energy: -267.778 Base-Backbone interact. energy: -0.609 local terms energy: -272.449686 where: bonds (distance) C4'-P energy: -41.306 bonds (distance) P-C4' energy: -54.543 flat angles C4'-P-C4' energy: -62.640 flat angles P-C4'-P energy: -37.191 tors. eta vs tors. theta energy: -76.771 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -1015.747778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.747778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.547778 (E_RNA) where: Base-Base interactions energy: -616.857 where: short stacking energy: -263.473 Base-Backbone interact. energy: -0.744 local terms energy: -264.946621 where: bonds (distance) C4'-P energy: -44.890 bonds (distance) P-C4' energy: -53.125 flat angles C4'-P-C4' energy: -52.363 flat angles P-C4'-P energy: -34.298 tors. eta vs tors. theta energy: -80.270 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -983.088986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.088986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.088986 (E_RNA) where: Base-Base interactions energy: -596.600 where: short stacking energy: -251.754 Base-Backbone interact. energy: -0.788 local terms energy: -250.700879 where: bonds (distance) C4'-P energy: -45.012 bonds (distance) P-C4' energy: -43.367 flat angles C4'-P-C4' energy: -59.240 flat angles P-C4'-P energy: -29.464 tors. eta vs tors. theta energy: -73.619 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -883.194222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.194222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.794222 (E_RNA) where: Base-Base interactions energy: -520.590 where: short stacking energy: -231.235 Base-Backbone interact. energy: -0.309 local terms energy: -230.896003 where: bonds (distance) C4'-P energy: -45.979 bonds (distance) P-C4' energy: -37.645 flat angles C4'-P-C4' energy: -52.905 flat angles P-C4'-P energy: -35.277 tors. eta vs tors. theta energy: -59.089 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -845.732693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.732693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.732693 (E_RNA) where: Base-Base interactions energy: -485.134 where: short stacking energy: -197.144 Base-Backbone interact. energy: -0.855 local terms energy: -224.744468 where: bonds (distance) C4'-P energy: -42.439 bonds (distance) P-C4' energy: -47.881 flat angles C4'-P-C4' energy: -47.772 flat angles P-C4'-P energy: -31.902 tors. eta vs tors. theta energy: -54.752 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -793.322351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.322351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.922351 (E_RNA) where: Base-Base interactions energy: -452.344 where: short stacking energy: -195.993 Base-Backbone interact. energy: 1.843 local terms energy: -211.421182 where: bonds (distance) C4'-P energy: -35.597 bonds (distance) P-C4' energy: -50.061 flat angles C4'-P-C4' energy: -45.428 flat angles P-C4'-P energy: -31.975 tors. eta vs tors. theta energy: -48.359 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -789.999349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.999349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.799349 (E_RNA) where: Base-Base interactions energy: -438.438 where: short stacking energy: -170.125 Base-Backbone interact. energy: 0.027 local terms energy: -218.387637 where: bonds (distance) C4'-P energy: -45.978 bonds (distance) P-C4' energy: -52.062 flat angles C4'-P-C4' energy: -48.152 flat angles P-C4'-P energy: -30.413 tors. eta vs tors. theta energy: -41.784 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -766.382680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.382680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.582680 (E_RNA) where: Base-Base interactions energy: -436.390 where: short stacking energy: -185.133 Base-Backbone interact. energy: 0.555 local terms energy: -202.747307 where: bonds (distance) C4'-P energy: -49.922 bonds (distance) P-C4' energy: -34.994 flat angles C4'-P-C4' energy: -51.939 flat angles P-C4'-P energy: -25.856 tors. eta vs tors. theta energy: -40.035 Dist. restrs. and SS energy: -127.800 (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: 467 Temperature: 0.900000 Total energy: -1075.393352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.393352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.593352 (E_RNA) where: Base-Base interactions energy: -651.516 where: short stacking energy: -262.729 Base-Backbone interact. energy: -0.628 local terms energy: -286.448837 where: bonds (distance) C4'-P energy: -50.657 bonds (distance) P-C4' energy: -52.274 flat angles C4'-P-C4' energy: -63.421 flat angles P-C4'-P energy: -46.670 tors. eta vs tors. theta energy: -73.427 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -1096.529706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.529706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.529706 (E_RNA) where: Base-Base interactions energy: -691.193 where: short stacking energy: -275.379 Base-Backbone interact. energy: -1.890 local terms energy: -268.446557 where: bonds (distance) C4'-P energy: -52.204 bonds (distance) P-C4' energy: -46.718 flat angles C4'-P-C4' energy: -61.490 flat angles P-C4'-P energy: -36.244 tors. eta vs tors. theta energy: -71.790 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -1044.086158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.086158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.286158 (E_RNA) where: Base-Base interactions energy: -640.902 where: short stacking energy: -282.876 Base-Backbone interact. energy: -0.502 local terms energy: -274.882067 where: bonds (distance) C4'-P energy: -50.514 bonds (distance) P-C4' energy: -52.908 flat angles C4'-P-C4' energy: -59.148 flat angles P-C4'-P energy: -33.164 tors. eta vs tors. theta energy: -79.148 Dist. restrs. and SS energy: -127.800 (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: 467 Temperature: 1.050000 Total energy: -1022.255974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.255974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.455974 (E_RNA) where: Base-Base interactions energy: -629.790 where: short stacking energy: -264.703 Base-Backbone interact. energy: -0.317 local terms energy: -255.349062 where: bonds (distance) C4'-P energy: -39.294 bonds (distance) P-C4' energy: -48.926 flat angles C4'-P-C4' energy: -61.290 flat angles P-C4'-P energy: -34.196 tors. eta vs tors. theta energy: -71.643 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -987.281906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.281906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.081906 (E_RNA) where: Base-Base interactions energy: -612.744 where: short stacking energy: -257.996 Base-Backbone interact. energy: -0.709 local terms energy: -240.629011 where: bonds (distance) C4'-P energy: -48.368 bonds (distance) P-C4' energy: -51.101 flat angles C4'-P-C4' energy: -42.547 flat angles P-C4'-P energy: -25.748 tors. eta vs tors. theta energy: -72.865 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -904.765182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.765182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.765182 (E_RNA) where: Base-Base interactions energy: -536.145 where: short stacking energy: -232.164 Base-Backbone interact. energy: 1.785 local terms energy: -235.405538 where: bonds (distance) C4'-P energy: -39.460 bonds (distance) P-C4' energy: -50.651 flat angles C4'-P-C4' energy: -50.057 flat angles P-C4'-P energy: -31.705 tors. eta vs tors. theta energy: -63.532 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -853.767198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.767198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.767198 (E_RNA) where: Base-Base interactions energy: -491.013 where: short stacking energy: -219.791 Base-Backbone interact. energy: 2.710 local terms energy: -230.463974 where: bonds (distance) C4'-P energy: -39.289 bonds (distance) P-C4' energy: -47.275 flat angles C4'-P-C4' energy: -54.151 flat angles P-C4'-P energy: -37.894 tors. eta vs tors. theta energy: -51.854 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -833.605414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.605414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.205414 (E_RNA) where: Base-Base interactions energy: -476.678 where: short stacking energy: -204.952 Base-Backbone interact. energy: -1.142 local terms energy: -224.385708 where: bonds (distance) C4'-P energy: -33.583 bonds (distance) P-C4' energy: -44.443 flat angles C4'-P-C4' energy: -51.301 flat angles P-C4'-P energy: -39.272 tors. eta vs tors. theta energy: -55.788 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -774.603574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.603574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.203574 (E_RNA) where: Base-Base interactions energy: -433.636 where: short stacking energy: -191.609 Base-Backbone interact. energy: -0.043 local terms energy: -209.525288 where: bonds (distance) C4'-P energy: -33.079 bonds (distance) P-C4' energy: -50.563 flat angles C4'-P-C4' energy: -49.211 flat angles P-C4'-P energy: -29.793 tors. eta vs tors. theta energy: -46.879 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -766.184653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.184653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.184654 (E_RNA) where: Base-Base interactions energy: -418.650 where: short stacking energy: -168.831 Base-Backbone interact. energy: 0.940 local terms energy: -213.474590 where: bonds (distance) C4'-P energy: -51.327 bonds (distance) P-C4' energy: -52.622 flat angles C4'-P-C4' energy: -48.529 flat angles P-C4'-P energy: -26.894 tors. eta vs tors. theta energy: -34.102 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -1093.167524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.167524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.167524 (E_RNA) where: Base-Base interactions energy: -672.192 where: short stacking energy: -277.532 Base-Backbone interact. energy: -0.384 local terms energy: -285.592327 where: bonds (distance) C4'-P energy: -56.130 bonds (distance) P-C4' energy: -57.180 flat angles C4'-P-C4' energy: -56.201 flat angles P-C4'-P energy: -38.760 tors. eta vs tors. theta energy: -77.321 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -1072.451401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.451401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.451401 (E_RNA) where: Base-Base interactions energy: -666.032 where: short stacking energy: -270.289 Base-Backbone interact. energy: -0.211 local terms energy: -271.208942 where: bonds (distance) C4'-P energy: -50.879 bonds (distance) P-C4' energy: -47.552 flat angles C4'-P-C4' energy: -54.547 flat angles P-C4'-P energy: -40.834 tors. eta vs tors. theta energy: -77.397 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -1062.961250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.961250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.961250 (E_RNA) where: Base-Base interactions energy: -640.033 where: short stacking energy: -273.050 Base-Backbone interact. energy: 0.056 local terms energy: -287.983504 where: bonds (distance) C4'-P energy: -50.244 bonds (distance) P-C4' energy: -50.568 flat angles C4'-P-C4' energy: -56.659 flat angles P-C4'-P energy: -46.793 tors. eta vs tors. theta energy: -83.720 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -1021.704422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.704422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.904422 (E_RNA) where: Base-Base interactions energy: -615.810 where: short stacking energy: -266.605 Base-Backbone interact. energy: -0.118 local terms energy: -268.975982 where: bonds (distance) C4'-P energy: -53.002 bonds (distance) P-C4' energy: -48.885 flat angles C4'-P-C4' energy: -54.778 flat angles P-C4'-P energy: -37.964 tors. eta vs tors. theta energy: -74.347 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -1008.543436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.543436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.743436 (E_RNA) where: Base-Base interactions energy: -606.153 where: short stacking energy: -264.704 Base-Backbone interact. energy: -0.807 local terms energy: -264.783544 where: bonds (distance) C4'-P energy: -45.460 bonds (distance) P-C4' energy: -40.178 flat angles C4'-P-C4' energy: -58.536 flat angles P-C4'-P energy: -38.604 tors. eta vs tors. theta energy: -82.006 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -903.935954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.935954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.535954 (E_RNA) where: Base-Base interactions energy: -519.203 where: short stacking energy: -204.947 Base-Backbone interact. energy: 2.225 local terms energy: -255.557984 where: bonds (distance) C4'-P energy: -61.627 bonds (distance) P-C4' energy: -55.988 flat angles C4'-P-C4' energy: -55.114 flat angles P-C4'-P energy: -30.293 tors. eta vs tors. theta energy: -52.536 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -843.874563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.874563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.074563 (E_RNA) where: Base-Base interactions energy: -490.504 where: short stacking energy: -218.877 Base-Backbone interact. energy: -0.175 local terms energy: -216.396400 where: bonds (distance) C4'-P energy: -43.632 bonds (distance) P-C4' energy: -43.328 flat angles C4'-P-C4' energy: -50.404 flat angles P-C4'-P energy: -23.078 tors. eta vs tors. theta energy: -55.955 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -833.846699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.846699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.646699 (E_RNA) where: Base-Base interactions energy: -482.723 where: short stacking energy: -216.075 Base-Backbone interact. energy: -0.577 local terms energy: -217.346409 where: bonds (distance) C4'-P energy: -31.755 bonds (distance) P-C4' energy: -34.884 flat angles C4'-P-C4' energy: -54.890 flat angles P-C4'-P energy: -38.420 tors. eta vs tors. theta energy: -57.398 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -796.241102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.241102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.441102 (E_RNA) where: Base-Base interactions energy: -445.432 where: short stacking energy: -172.938 Base-Backbone interact. energy: -0.457 local terms energy: -213.552519 where: bonds (distance) C4'-P energy: -40.027 bonds (distance) P-C4' energy: -41.540 flat angles C4'-P-C4' energy: -51.913 flat angles P-C4'-P energy: -34.226 tors. eta vs tors. theta energy: -45.848 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -766.027144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.027144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.427144 (E_RNA) where: Base-Base interactions energy: -442.983 where: short stacking energy: -187.288 Base-Backbone interact. energy: -2.339 local terms energy: -191.105203 where: bonds (distance) C4'-P energy: -41.819 bonds (distance) P-C4' energy: -40.205 flat angles C4'-P-C4' energy: -43.602 flat angles P-C4'-P energy: -30.225 tors. eta vs tors. theta energy: -35.254 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -1102.459672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.459672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.659672 (E_RNA) where: Base-Base interactions energy: -666.604 where: short stacking energy: -276.442 Base-Backbone interact. energy: -0.054 local terms energy: -299.002520 where: bonds (distance) C4'-P energy: -56.648 bonds (distance) P-C4' energy: -56.708 flat angles C4'-P-C4' energy: -62.597 flat angles P-C4'-P energy: -42.951 tors. eta vs tors. theta energy: -80.098 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -1085.137740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.137740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.337740 (E_RNA) where: Base-Base interactions energy: -660.047 where: short stacking energy: -296.062 Base-Backbone interact. energy: -1.023 local terms energy: -287.267795 where: bonds (distance) C4'-P energy: -53.354 bonds (distance) P-C4' energy: -43.432 flat angles C4'-P-C4' energy: -61.556 flat angles P-C4'-P energy: -45.131 tors. eta vs tors. theta energy: -83.794 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -1073.028257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.028257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.028257 (E_RNA) where: Base-Base interactions energy: -656.371 where: short stacking energy: -287.978 Base-Backbone interact. energy: 0.190 local terms energy: -281.847372 where: bonds (distance) C4'-P energy: -50.400 bonds (distance) P-C4' energy: -53.864 flat angles C4'-P-C4' energy: -57.143 flat angles P-C4'-P energy: -32.019 tors. eta vs tors. theta energy: -88.421 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -1031.678289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.678289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.878289 (E_RNA) where: Base-Base interactions energy: -622.161 where: short stacking energy: -256.588 Base-Backbone interact. energy: -0.246 local terms energy: -272.470966 where: bonds (distance) C4'-P energy: -59.305 bonds (distance) P-C4' energy: -49.082 flat angles C4'-P-C4' energy: -56.774 flat angles P-C4'-P energy: -31.837 tors. eta vs tors. theta energy: -75.474 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -1006.570899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.570899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.770899 (E_RNA) where: Base-Base interactions energy: -611.897 where: short stacking energy: -254.516 Base-Backbone interact. energy: 0.155 local terms energy: -258.029517 where: bonds (distance) C4'-P energy: -44.262 bonds (distance) P-C4' energy: -44.423 flat angles C4'-P-C4' energy: -48.505 flat angles P-C4'-P energy: -44.738 tors. eta vs tors. theta energy: -76.102 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -868.160596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.160596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.160596 (E_RNA) where: Base-Base interactions energy: -505.173 where: short stacking energy: -209.636 Base-Backbone interact. energy: -0.354 local terms energy: -227.633670 where: bonds (distance) C4'-P energy: -45.158 bonds (distance) P-C4' energy: -42.982 flat angles C4'-P-C4' energy: -47.134 flat angles P-C4'-P energy: -29.870 tors. eta vs tors. theta energy: -62.489 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -861.130486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.130486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.930486 (E_RNA) where: Base-Base interactions energy: -503.334 where: short stacking energy: -195.838 Base-Backbone interact. energy: -1.764 local terms energy: -222.832317 where: bonds (distance) C4'-P energy: -43.120 bonds (distance) P-C4' energy: -52.981 flat angles C4'-P-C4' energy: -52.103 flat angles P-C4'-P energy: -36.735 tors. eta vs tors. theta energy: -37.894 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -837.802343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.802343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.602343 (E_RNA) where: Base-Base interactions energy: -487.301 where: short stacking energy: -219.499 Base-Backbone interact. energy: -0.595 local terms energy: -216.706493 where: bonds (distance) C4'-P energy: -32.284 bonds (distance) P-C4' energy: -39.415 flat angles C4'-P-C4' energy: -56.221 flat angles P-C4'-P energy: -31.888 tors. eta vs tors. theta energy: -56.898 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -767.221182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.221182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.021182 (E_RNA) where: Base-Base interactions energy: -450.982 where: short stacking energy: -179.739 Base-Backbone interact. energy: -1.707 local terms energy: -181.332715 where: bonds (distance) C4'-P energy: -35.683 bonds (distance) P-C4' energy: -42.776 flat angles C4'-P-C4' energy: -34.144 flat angles P-C4'-P energy: -27.579 tors. eta vs tors. theta energy: -41.151 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -748.667103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.667103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.667103 (E_RNA) where: Base-Base interactions energy: -422.669 where: short stacking energy: -181.316 Base-Backbone interact. energy: 3.033 local terms energy: -194.031399 where: bonds (distance) C4'-P energy: -40.401 bonds (distance) P-C4' energy: -44.909 flat angles C4'-P-C4' energy: -42.825 flat angles P-C4'-P energy: -30.410 tors. eta vs tors. theta energy: -35.487 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -1085.487909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.487909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.687909 (E_RNA) where: Base-Base interactions energy: -666.560 where: short stacking energy: -268.741 Base-Backbone interact. energy: -0.137 local terms energy: -281.991207 where: bonds (distance) C4'-P energy: -54.963 bonds (distance) P-C4' energy: -51.753 flat angles C4'-P-C4' energy: -53.608 flat angles P-C4'-P energy: -46.835 tors. eta vs tors. theta energy: -74.834 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -1084.727321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.727321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.927321 (E_RNA) where: Base-Base interactions energy: -665.012 where: short stacking energy: -289.113 Base-Backbone interact. energy: 0.142 local terms energy: -283.058228 where: bonds (distance) C4'-P energy: -52.599 bonds (distance) P-C4' energy: -49.442 flat angles C4'-P-C4' energy: -60.574 flat angles P-C4'-P energy: -42.320 tors. eta vs tors. theta energy: -78.123 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -1050.795851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.795851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.995851 (E_RNA) where: Base-Base interactions energy: -644.228 where: short stacking energy: -275.203 Base-Backbone interact. energy: -0.148 local terms energy: -269.620457 where: bonds (distance) C4'-P energy: -48.383 bonds (distance) P-C4' energy: -52.158 flat angles C4'-P-C4' energy: -52.281 flat angles P-C4'-P energy: -39.321 tors. eta vs tors. theta energy: -77.478 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -1024.970573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.970573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.770573 (E_RNA) where: Base-Base interactions energy: -618.207 where: short stacking energy: -257.015 Base-Backbone interact. energy: -0.675 local terms energy: -272.888380 where: bonds (distance) C4'-P energy: -49.934 bonds (distance) P-C4' energy: -53.598 flat angles C4'-P-C4' energy: -58.987 flat angles P-C4'-P energy: -42.471 tors. eta vs tors. theta energy: -67.898 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -995.907690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.907690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.107690 (E_RNA) where: Base-Base interactions energy: -589.340 where: short stacking energy: -250.098 Base-Backbone interact. energy: -0.894 local terms energy: -268.873789 where: bonds (distance) C4'-P energy: -56.603 bonds (distance) P-C4' energy: -55.059 flat angles C4'-P-C4' energy: -53.098 flat angles P-C4'-P energy: -32.717 tors. eta vs tors. theta energy: -71.396 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -863.168231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.168231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.368231 (E_RNA) where: Base-Base interactions energy: -484.800 where: short stacking energy: -224.030 Base-Backbone interact. energy: -1.179 local terms energy: -240.389106 where: bonds (distance) C4'-P energy: -45.918 bonds (distance) P-C4' energy: -46.907 flat angles C4'-P-C4' energy: -51.562 flat angles P-C4'-P energy: -32.545 tors. eta vs tors. theta energy: -63.457 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -859.978052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.978052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.778052 (E_RNA) where: Base-Base interactions energy: -510.807 where: short stacking energy: -204.052 Base-Backbone interact. energy: 0.074 local terms energy: -216.045370 where: bonds (distance) C4'-P energy: -40.330 bonds (distance) P-C4' energy: -47.805 flat angles C4'-P-C4' energy: -46.793 flat angles P-C4'-P energy: -34.588 tors. eta vs tors. theta energy: -46.529 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -813.633730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.633730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.833730 (E_RNA) where: Base-Base interactions energy: -468.438 where: short stacking energy: -208.549 Base-Backbone interact. energy: -0.525 local terms energy: -207.870980 where: bonds (distance) C4'-P energy: -40.853 bonds (distance) P-C4' energy: -42.528 flat angles C4'-P-C4' energy: -51.649 flat angles P-C4'-P energy: -27.046 tors. eta vs tors. theta energy: -45.795 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -788.969278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.969278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.769278 (E_RNA) where: Base-Base interactions energy: -452.217 where: short stacking energy: -194.019 Base-Backbone interact. energy: -1.401 local terms energy: -202.151465 where: bonds (distance) C4'-P energy: -41.377 bonds (distance) P-C4' energy: -44.629 flat angles C4'-P-C4' energy: -46.107 flat angles P-C4'-P energy: -28.126 tors. eta vs tors. theta energy: -41.913 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -771.716591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.716591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.716591 (E_RNA) where: Base-Base interactions energy: -447.829 where: short stacking energy: -192.759 Base-Backbone interact. energy: -1.637 local terms energy: -187.251115 where: bonds (distance) C4'-P energy: -33.441 bonds (distance) P-C4' energy: -44.568 flat angles C4'-P-C4' energy: -40.001 flat angles P-C4'-P energy: -33.081 tors. eta vs tors. theta energy: -36.160 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -1085.457486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.457486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.657486 (E_RNA) where: Base-Base interactions energy: -662.155 where: short stacking energy: -284.495 Base-Backbone interact. energy: -1.149 local terms energy: -285.353628 where: bonds (distance) C4'-P energy: -50.813 bonds (distance) P-C4' energy: -55.541 flat angles C4'-P-C4' energy: -58.307 flat angles P-C4'-P energy: -37.901 tors. eta vs tors. theta energy: -82.792 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -1085.085610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.085610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.285610 (E_RNA) where: Base-Base interactions energy: -678.059 where: short stacking energy: -289.106 Base-Backbone interact. energy: 1.460 local terms energy: -271.686393 where: bonds (distance) C4'-P energy: -51.064 bonds (distance) P-C4' energy: -42.019 flat angles C4'-P-C4' energy: -58.858 flat angles P-C4'-P energy: -37.459 tors. eta vs tors. theta energy: -82.286 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -1038.545392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.545392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.745392 (E_RNA) where: Base-Base interactions energy: -636.730 where: short stacking energy: -269.356 Base-Backbone interact. energy: 0.414 local terms energy: -265.429377 where: bonds (distance) C4'-P energy: -50.901 bonds (distance) P-C4' energy: -51.808 flat angles C4'-P-C4' energy: -55.787 flat angles P-C4'-P energy: -30.062 tors. eta vs tors. theta energy: -76.871 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -1014.670871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.670871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.670871 (E_RNA) where: Base-Base interactions energy: -618.191 where: short stacking energy: -258.273 Base-Backbone interact. energy: 0.700 local terms energy: -262.180455 where: bonds (distance) C4'-P energy: -45.555 bonds (distance) P-C4' energy: -48.433 flat angles C4'-P-C4' energy: -56.667 flat angles P-C4'-P energy: -40.992 tors. eta vs tors. theta energy: -70.534 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -991.917023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.917023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.117023 (E_RNA) where: Base-Base interactions energy: -599.826 where: short stacking energy: -255.333 Base-Backbone interact. energy: -1.245 local terms energy: -254.045896 where: bonds (distance) C4'-P energy: -44.544 bonds (distance) P-C4' energy: -42.614 flat angles C4'-P-C4' energy: -59.685 flat angles P-C4'-P energy: -38.508 tors. eta vs tors. theta energy: -68.695 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -890.965984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.965984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.165984 (E_RNA) where: Base-Base interactions energy: -511.276 where: short stacking energy: -220.904 Base-Backbone interact. energy: -0.561 local terms energy: -242.328745 where: bonds (distance) C4'-P energy: -44.841 bonds (distance) P-C4' energy: -45.008 flat angles C4'-P-C4' energy: -50.248 flat angles P-C4'-P energy: -36.877 tors. eta vs tors. theta energy: -65.355 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -839.631465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.631465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.831465 (E_RNA) where: Base-Base interactions energy: -489.617 where: short stacking energy: -208.671 Base-Backbone interact. energy: 0.675 local terms energy: -213.889239 where: bonds (distance) C4'-P energy: -42.049 bonds (distance) P-C4' energy: -40.416 flat angles C4'-P-C4' energy: -48.482 flat angles P-C4'-P energy: -31.509 tors. eta vs tors. theta energy: -51.434 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -822.452417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.452417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.052417 (E_RNA) where: Base-Base interactions energy: -475.333 where: short stacking energy: -194.607 Base-Backbone interact. energy: 0.256 local terms energy: -215.975126 where: bonds (distance) C4'-P energy: -47.141 bonds (distance) P-C4' energy: -44.003 flat angles C4'-P-C4' energy: -44.089 flat angles P-C4'-P energy: -31.946 tors. eta vs tors. theta energy: -48.796 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -799.203346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.203346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.403346 (E_RNA) where: Base-Base interactions energy: -465.143 where: short stacking energy: -208.034 Base-Backbone interact. energy: -0.362 local terms energy: -205.897984 where: bonds (distance) C4'-P energy: -33.657 bonds (distance) P-C4' energy: -33.426 flat angles C4'-P-C4' energy: -45.001 flat angles P-C4'-P energy: -30.770 tors. eta vs tors. theta energy: -63.043 Dist. restrs. and SS energy: -127.800 (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: 471 Temperature: 1.350000 Total energy: -744.282243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.282243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.282243 (E_RNA) where: Base-Base interactions energy: -420.881 where: short stacking energy: -172.034 Base-Backbone interact. energy: -1.030 local terms energy: -187.371590 where: bonds (distance) C4'-P energy: -45.532 bonds (distance) P-C4' energy: -32.154 flat angles C4'-P-C4' energy: -35.625 flat angles P-C4'-P energy: -32.873 tors. eta vs tors. theta energy: -41.188 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -1091.782526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.782526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.782526 (E_RNA) where: Base-Base interactions energy: -665.498 where: short stacking energy: -279.483 Base-Backbone interact. energy: -1.107 local terms energy: -290.177938 where: bonds (distance) C4'-P energy: -54.637 bonds (distance) P-C4' energy: -53.168 flat angles C4'-P-C4' energy: -54.553 flat angles P-C4'-P energy: -44.951 tors. eta vs tors. theta energy: -82.869 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -1064.523686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.523686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.723686 (E_RNA) where: Base-Base interactions energy: -635.122 where: short stacking energy: -260.250 Base-Backbone interact. energy: -0.442 local terms energy: -292.160037 where: bonds (distance) C4'-P energy: -53.558 bonds (distance) P-C4' energy: -59.034 flat angles C4'-P-C4' energy: -54.965 flat angles P-C4'-P energy: -46.401 tors. eta vs tors. theta energy: -78.202 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -1044.004916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.004916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.204916 (E_RNA) where: Base-Base interactions energy: -639.137 where: short stacking energy: -274.895 Base-Backbone interact. energy: 0.592 local terms energy: -268.659562 where: bonds (distance) C4'-P energy: -48.716 bonds (distance) P-C4' energy: -44.524 flat angles C4'-P-C4' energy: -56.704 flat angles P-C4'-P energy: -39.598 tors. eta vs tors. theta energy: -79.117 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -1020.418368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.418368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.018368 (E_RNA) where: Base-Base interactions energy: -622.273 where: short stacking energy: -268.484 Base-Backbone interact. energy: 0.587 local terms energy: -267.332081 where: bonds (distance) C4'-P energy: -53.540 bonds (distance) P-C4' energy: -50.805 flat angles C4'-P-C4' energy: -47.958 flat angles P-C4'-P energy: -35.857 tors. eta vs tors. theta energy: -79.173 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -974.788007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.788007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.788007 (E_RNA) where: Base-Base interactions energy: -596.976 where: short stacking energy: -255.821 Base-Backbone interact. energy: -0.244 local terms energy: -242.568749 where: bonds (distance) C4'-P energy: -40.215 bonds (distance) P-C4' energy: -41.247 flat angles C4'-P-C4' energy: -50.880 flat angles P-C4'-P energy: -37.154 tors. eta vs tors. theta energy: -73.073 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -875.377941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.377941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.377941 (E_RNA) where: Base-Base interactions energy: -492.635 where: short stacking energy: -207.727 Base-Backbone interact. energy: -1.774 local terms energy: -245.968588 where: bonds (distance) C4'-P energy: -42.225 bonds (distance) P-C4' energy: -59.405 flat angles C4'-P-C4' energy: -51.334 flat angles P-C4'-P energy: -31.021 tors. eta vs tors. theta energy: -61.983 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -832.705050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.705050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.905050 (E_RNA) where: Base-Base interactions energy: -447.011 where: short stacking energy: -197.664 Base-Backbone interact. energy: -0.310 local terms energy: -248.583601 where: bonds (distance) C4'-P energy: -42.683 bonds (distance) P-C4' energy: -54.778 flat angles C4'-P-C4' energy: -59.289 flat angles P-C4'-P energy: -36.926 tors. eta vs tors. theta energy: -54.908 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -849.037832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.037832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.237832 (E_RNA) where: Base-Base interactions energy: -475.399 where: short stacking energy: -199.819 Base-Backbone interact. energy: 1.784 local terms energy: -238.622795 where: bonds (distance) C4'-P energy: -48.090 bonds (distance) P-C4' energy: -53.933 flat angles C4'-P-C4' energy: -51.044 flat angles P-C4'-P energy: -32.370 tors. eta vs tors. theta energy: -53.185 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -801.276640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.276640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.676640 (E_RNA) where: Base-Base interactions energy: -457.537 where: short stacking energy: -203.759 Base-Backbone interact. energy: -1.647 local terms energy: -212.492217 where: bonds (distance) C4'-P energy: -35.941 bonds (distance) P-C4' energy: -47.367 flat angles C4'-P-C4' energy: -48.354 flat angles P-C4'-P energy: -39.068 tors. eta vs tors. theta energy: -41.762 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -789.294604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.294604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.094604 (E_RNA) where: Base-Base interactions energy: -450.371 where: short stacking energy: -200.004 Base-Backbone interact. energy: -1.737 local terms energy: -203.986768 where: bonds (distance) C4'-P energy: -34.575 bonds (distance) P-C4' energy: -54.844 flat angles C4'-P-C4' energy: -40.985 flat angles P-C4'-P energy: -27.134 tors. eta vs tors. theta energy: -46.449 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -1092.881455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.881455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.081455 (E_RNA) where: Base-Base interactions energy: -667.095 where: short stacking energy: -288.536 Base-Backbone interact. energy: -0.292 local terms energy: -288.693995 where: bonds (distance) C4'-P energy: -55.238 bonds (distance) P-C4' energy: -49.814 flat angles C4'-P-C4' energy: -57.796 flat angles P-C4'-P energy: -39.567 tors. eta vs tors. theta energy: -86.279 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -1065.536033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.536033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.736034 (E_RNA) where: Base-Base interactions energy: -633.567 where: short stacking energy: -273.727 Base-Backbone interact. energy: -0.235 local terms energy: -294.933714 where: bonds (distance) C4'-P energy: -52.371 bonds (distance) P-C4' energy: -55.735 flat angles C4'-P-C4' energy: -63.419 flat angles P-C4'-P energy: -40.217 tors. eta vs tors. theta energy: -83.192 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -1036.593890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.593890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.593890 (E_RNA) where: Base-Base interactions energy: -640.881 where: short stacking energy: -263.704 Base-Backbone interact. energy: -1.070 local terms energy: -259.643018 where: bonds (distance) C4'-P energy: -47.372 bonds (distance) P-C4' energy: -43.464 flat angles C4'-P-C4' energy: -52.385 flat angles P-C4'-P energy: -41.585 tors. eta vs tors. theta energy: -74.837 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -1029.620698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.620698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.820698 (E_RNA) where: Base-Base interactions energy: -634.941 where: short stacking energy: -265.918 Base-Backbone interact. energy: -1.319 local terms energy: -256.559805 where: bonds (distance) C4'-P energy: -49.531 bonds (distance) P-C4' energy: -46.753 flat angles C4'-P-C4' energy: -54.300 flat angles P-C4'-P energy: -32.803 tors. eta vs tors. theta energy: -73.172 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -1001.394689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.394689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.194689 (E_RNA) where: Base-Base interactions energy: -608.987 where: short stacking energy: -252.697 Base-Backbone interact. energy: 0.713 local terms energy: -259.920660 where: bonds (distance) C4'-P energy: -45.542 bonds (distance) P-C4' energy: -50.899 flat angles C4'-P-C4' energy: -52.083 flat angles P-C4'-P energy: -36.986 tors. eta vs tors. theta energy: -74.411 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -895.910490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.910490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.910490 (E_RNA) where: Base-Base interactions energy: -517.390 where: short stacking energy: -215.897 Base-Backbone interact. energy: -0.623 local terms energy: -242.898073 where: bonds (distance) C4'-P energy: -40.911 bonds (distance) P-C4' energy: -49.031 flat angles C4'-P-C4' energy: -54.724 flat angles P-C4'-P energy: -40.771 tors. eta vs tors. theta energy: -57.460 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -832.286465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.286465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.286465 (E_RNA) where: Base-Base interactions energy: -469.837 where: short stacking energy: -198.411 Base-Backbone interact. energy: 0.339 local terms energy: -227.788402 where: bonds (distance) C4'-P energy: -53.277 bonds (distance) P-C4' energy: -39.812 flat angles C4'-P-C4' energy: -54.580 flat angles P-C4'-P energy: -27.218 tors. eta vs tors. theta energy: -52.901 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -829.556748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.556748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.756748 (E_RNA) where: Base-Base interactions energy: -475.426 where: short stacking energy: -202.664 Base-Backbone interact. energy: 0.743 local terms energy: -218.073951 where: bonds (distance) C4'-P energy: -36.644 bonds (distance) P-C4' energy: -39.099 flat angles C4'-P-C4' energy: -48.344 flat angles P-C4'-P energy: -38.326 tors. eta vs tors. theta energy: -55.661 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -785.581284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.581284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.181284 (E_RNA) where: Base-Base interactions energy: -433.746 where: short stacking energy: -172.710 Base-Backbone interact. energy: -0.820 local terms energy: -219.615241 where: bonds (distance) C4'-P energy: -43.040 bonds (distance) P-C4' energy: -41.896 flat angles C4'-P-C4' energy: -45.869 flat angles P-C4'-P energy: -36.237 tors. eta vs tors. theta energy: -52.574 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -794.443806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.443806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.643806 (E_RNA) where: Base-Base interactions energy: -437.067 where: short stacking energy: -175.003 Base-Backbone interact. energy: -0.732 local terms energy: -219.845327 where: bonds (distance) C4'-P energy: -53.516 bonds (distance) P-C4' energy: -47.658 flat angles C4'-P-C4' energy: -43.473 flat angles P-C4'-P energy: -28.535 tors. eta vs tors. theta energy: -46.664 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -1095.215395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.215395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.415395 (E_RNA) where: Base-Base interactions energy: -663.454 where: short stacking energy: -289.519 Base-Backbone interact. energy: -1.369 local terms energy: -293.592262 where: bonds (distance) C4'-P energy: -54.772 bonds (distance) P-C4' energy: -51.734 flat angles C4'-P-C4' energy: -58.248 flat angles P-C4'-P energy: -47.039 tors. eta vs tors. theta energy: -81.799 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -1073.464441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.464441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.464441 (E_RNA) where: Base-Base interactions energy: -649.718 where: short stacking energy: -283.331 Base-Backbone interact. energy: -0.205 local terms energy: -288.541179 where: bonds (distance) C4'-P energy: -54.238 bonds (distance) P-C4' energy: -49.571 flat angles C4'-P-C4' energy: -64.158 flat angles P-C4'-P energy: -43.030 tors. eta vs tors. theta energy: -77.545 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -1050.603921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.603921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.803921 (E_RNA) where: Base-Base interactions energy: -643.753 where: short stacking energy: -271.784 Base-Backbone interact. energy: -0.297 local terms energy: -269.754018 where: bonds (distance) C4'-P energy: -54.528 bonds (distance) P-C4' energy: -47.749 flat angles C4'-P-C4' energy: -55.982 flat angles P-C4'-P energy: -36.174 tors. eta vs tors. theta energy: -75.321 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -1009.698658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.698658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.498658 (E_RNA) where: Base-Base interactions energy: -613.464 where: short stacking energy: -265.972 Base-Backbone interact. energy: -0.208 local terms energy: -262.826536 where: bonds (distance) C4'-P energy: -39.820 bonds (distance) P-C4' energy: -52.093 flat angles C4'-P-C4' energy: -49.939 flat angles P-C4'-P energy: -39.903 tors. eta vs tors. theta energy: -81.072 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -1015.808053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.808053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.808053 (E_RNA) where: Base-Base interactions energy: -612.158 where: short stacking energy: -264.094 Base-Backbone interact. energy: -0.365 local terms energy: -268.284658 where: bonds (distance) C4'-P energy: -49.738 bonds (distance) P-C4' energy: -52.339 flat angles C4'-P-C4' energy: -53.822 flat angles P-C4'-P energy: -41.358 tors. eta vs tors. theta energy: -71.028 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -873.348617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.348617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.348617 (E_RNA) where: Base-Base interactions energy: -488.647 where: short stacking energy: -209.735 Base-Backbone interact. energy: -1.107 local terms energy: -248.594515 where: bonds (distance) C4'-P energy: -52.051 bonds (distance) P-C4' energy: -46.693 flat angles C4'-P-C4' energy: -48.873 flat angles P-C4'-P energy: -39.334 tors. eta vs tors. theta energy: -61.643 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -870.482959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.482959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.482959 (E_RNA) where: Base-Base interactions energy: -520.922 where: short stacking energy: -219.428 Base-Backbone interact. energy: 3.618 local terms energy: -218.179071 where: bonds (distance) C4'-P energy: -41.431 bonds (distance) P-C4' energy: -41.310 flat angles C4'-P-C4' energy: -40.219 flat angles P-C4'-P energy: -42.780 tors. eta vs tors. theta energy: -52.440 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -801.357650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.357650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.957650 (E_RNA) where: Base-Base interactions energy: -452.858 where: short stacking energy: -182.832 Base-Backbone interact. energy: -0.382 local terms energy: -216.716727 where: bonds (distance) C4'-P energy: -41.622 bonds (distance) P-C4' energy: -47.063 flat angles C4'-P-C4' energy: -50.229 flat angles P-C4'-P energy: -25.455 tors. eta vs tors. theta energy: -52.348 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -813.562068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.562068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.762068 (E_RNA) where: Base-Base interactions energy: -466.584 where: short stacking energy: -189.833 Base-Backbone interact. energy: -0.272 local terms energy: -209.905888 where: bonds (distance) C4'-P energy: -36.405 bonds (distance) P-C4' energy: -41.605 flat angles C4'-P-C4' energy: -50.908 flat angles P-C4'-P energy: -30.572 tors. eta vs tors. theta energy: -50.416 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -763.837331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.837331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.837331 (E_RNA) where: Base-Base interactions energy: -438.253 where: short stacking energy: -175.654 Base-Backbone interact. energy: -1.566 local terms energy: -189.018312 where: bonds (distance) C4'-P energy: -42.599 bonds (distance) P-C4' energy: -39.942 flat angles C4'-P-C4' energy: -37.627 flat angles P-C4'-P energy: -26.956 tors. eta vs tors. theta energy: -41.894 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -1079.867256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.867256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.067256 (E_RNA) where: Base-Base interactions energy: -660.809 where: short stacking energy: -295.864 Base-Backbone interact. energy: -0.325 local terms energy: -281.933827 where: bonds (distance) C4'-P energy: -49.612 bonds (distance) P-C4' energy: -54.793 flat angles C4'-P-C4' energy: -60.116 flat angles P-C4'-P energy: -35.441 tors. eta vs tors. theta energy: -81.972 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -1040.700764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.700764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.900764 (E_RNA) where: Base-Base interactions energy: -617.068 where: short stacking energy: -268.584 Base-Backbone interact. energy: -1.040 local terms energy: -285.792338 where: bonds (distance) C4'-P energy: -54.124 bonds (distance) P-C4' energy: -57.033 flat angles C4'-P-C4' energy: -49.178 flat angles P-C4'-P energy: -41.563 tors. eta vs tors. theta energy: -83.894 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -1039.936553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.936553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.936553 (E_RNA) where: Base-Base interactions energy: -629.998 where: short stacking energy: -262.587 Base-Backbone interact. energy: -0.242 local terms energy: -274.696603 where: bonds (distance) C4'-P energy: -51.464 bonds (distance) P-C4' energy: -55.699 flat angles C4'-P-C4' energy: -52.788 flat angles P-C4'-P energy: -37.231 tors. eta vs tors. theta energy: -77.515 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -1040.145131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.145131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.145131 (E_RNA) where: Base-Base interactions energy: -641.527 where: short stacking energy: -276.701 Base-Backbone interact. energy: -0.944 local terms energy: -262.673329 where: bonds (distance) C4'-P energy: -52.416 bonds (distance) P-C4' energy: -58.341 flat angles C4'-P-C4' energy: -45.138 flat angles P-C4'-P energy: -30.197 tors. eta vs tors. theta energy: -76.581 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -1024.651170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.651170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.851170 (E_RNA) where: Base-Base interactions energy: -628.064 where: short stacking energy: -262.990 Base-Backbone interact. energy: -0.801 local terms energy: -258.986507 where: bonds (distance) C4'-P energy: -49.666 bonds (distance) P-C4' energy: -53.319 flat angles C4'-P-C4' energy: -55.147 flat angles P-C4'-P energy: -30.523 tors. eta vs tors. theta energy: -70.332 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -885.467055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.467055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.867055 (E_RNA) where: Base-Base interactions energy: -518.287 where: short stacking energy: -222.520 Base-Backbone interact. energy: -1.362 local terms energy: -236.217653 where: bonds (distance) C4'-P energy: -52.085 bonds (distance) P-C4' energy: -44.126 flat angles C4'-P-C4' energy: -49.920 flat angles P-C4'-P energy: -35.808 tors. eta vs tors. theta energy: -54.278 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -842.994656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.994656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.594656 (E_RNA) where: Base-Base interactions energy: -466.945 where: short stacking energy: -213.646 Base-Backbone interact. energy: -0.313 local terms energy: -244.335815 where: bonds (distance) C4'-P energy: -54.106 bonds (distance) P-C4' energy: -40.425 flat angles C4'-P-C4' energy: -52.161 flat angles P-C4'-P energy: -38.939 tors. eta vs tors. theta energy: -58.704 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -791.385798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.385798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.985798 (E_RNA) where: Base-Base interactions energy: -463.570 where: short stacking energy: -197.650 Base-Backbone interact. energy: -2.081 local terms energy: -194.335148 where: bonds (distance) C4'-P energy: -35.058 bonds (distance) P-C4' energy: -50.340 flat angles C4'-P-C4' energy: -38.749 flat angles P-C4'-P energy: -22.778 tors. eta vs tors. theta energy: -47.410 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -776.676235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.676235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.276235 (E_RNA) where: Base-Base interactions energy: -436.198 where: short stacking energy: -177.383 Base-Backbone interact. energy: -0.449 local terms energy: -208.628930 where: bonds (distance) C4'-P energy: -44.392 bonds (distance) P-C4' energy: -43.314 flat angles C4'-P-C4' energy: -49.152 flat angles P-C4'-P energy: -30.713 tors. eta vs tors. theta energy: -41.057 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -780.699018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.699018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.499018 (E_RNA) where: Base-Base interactions energy: -460.390 where: short stacking energy: -197.919 Base-Backbone interact. energy: 0.518 local terms energy: -187.627626 where: bonds (distance) C4'-P energy: -30.378 bonds (distance) P-C4' energy: -46.597 flat angles C4'-P-C4' energy: -42.153 flat angles P-C4'-P energy: -27.546 tors. eta vs tors. theta energy: -40.953 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -1086.954068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.954068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.954068 (E_RNA) where: Base-Base interactions energy: -669.366 where: short stacking energy: -288.754 Base-Backbone interact. energy: -0.610 local terms energy: -281.978685 where: bonds (distance) C4'-P energy: -51.579 bonds (distance) P-C4' energy: -50.986 flat angles C4'-P-C4' energy: -60.487 flat angles P-C4'-P energy: -38.535 tors. eta vs tors. theta energy: -80.392 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -1045.943639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.943639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.943639 (E_RNA) where: Base-Base interactions energy: -619.600 where: short stacking energy: -247.189 Base-Backbone interact. energy: -0.392 local terms energy: -290.951294 where: bonds (distance) C4'-P energy: -54.492 bonds (distance) P-C4' energy: -58.574 flat angles C4'-P-C4' energy: -59.235 flat angles P-C4'-P energy: -39.574 tors. eta vs tors. theta energy: -79.076 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -1038.930345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.930345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.130345 (E_RNA) where: Base-Base interactions energy: -641.411 where: short stacking energy: -258.031 Base-Backbone interact. energy: -0.737 local terms energy: -259.982418 where: bonds (distance) C4'-P energy: -40.977 bonds (distance) P-C4' energy: -51.241 flat angles C4'-P-C4' energy: -56.410 flat angles P-C4'-P energy: -39.303 tors. eta vs tors. theta energy: -72.051 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -1042.501239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.501239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.501239 (E_RNA) where: Base-Base interactions energy: -621.239 where: short stacking energy: -265.894 Base-Backbone interact. energy: -0.024 local terms energy: -286.238243 where: bonds (distance) C4'-P energy: -52.760 bonds (distance) P-C4' energy: -55.487 flat angles C4'-P-C4' energy: -58.173 flat angles P-C4'-P energy: -46.664 tors. eta vs tors. theta energy: -73.154 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -993.157429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.157429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.957429 (E_RNA) where: Base-Base interactions energy: -609.114 where: short stacking energy: -241.193 Base-Backbone interact. energy: 1.583 local terms energy: -252.426870 where: bonds (distance) C4'-P energy: -45.140 bonds (distance) P-C4' energy: -43.801 flat angles C4'-P-C4' energy: -58.607 flat angles P-C4'-P energy: -37.786 tors. eta vs tors. theta energy: -67.093 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -883.794219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.794219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.594219 (E_RNA) where: Base-Base interactions energy: -501.149 where: short stacking energy: -218.912 Base-Backbone interact. energy: -1.649 local terms energy: -247.796068 where: bonds (distance) C4'-P energy: -42.909 bonds (distance) P-C4' energy: -52.114 flat angles C4'-P-C4' energy: -61.944 flat angles P-C4'-P energy: -38.224 tors. eta vs tors. theta energy: -52.605 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -855.613506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.613506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.813506 (E_RNA) where: Base-Base interactions energy: -512.083 where: short stacking energy: -227.131 Base-Backbone interact. energy: 0.259 local terms energy: -215.988977 where: bonds (distance) C4'-P energy: -26.974 bonds (distance) P-C4' energy: -53.949 flat angles C4'-P-C4' energy: -43.398 flat angles P-C4'-P energy: -33.528 tors. eta vs tors. theta energy: -58.140 Dist. restrs. and SS energy: -127.800 (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: 476 Temperature: 1.250000 Total energy: -803.468142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.468142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.468142 (E_RNA) where: Base-Base interactions energy: -467.205 where: short stacking energy: -190.862 Base-Backbone interact. energy: -0.707 local terms energy: -200.556645 where: bonds (distance) C4'-P energy: -45.135 bonds (distance) P-C4' energy: -35.290 flat angles C4'-P-C4' energy: -43.586 flat angles P-C4'-P energy: -29.019 tors. eta vs tors. theta energy: -47.527 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -804.032429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.032429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.832429 (E_RNA) where: Base-Base interactions energy: -454.314 where: short stacking energy: -186.229 Base-Backbone interact. energy: -0.526 local terms energy: -215.992693 where: bonds (distance) C4'-P energy: -49.477 bonds (distance) P-C4' energy: -33.397 flat angles C4'-P-C4' energy: -56.429 flat angles P-C4'-P energy: -29.007 tors. eta vs tors. theta energy: -47.682 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -764.001631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.001631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.401631 (E_RNA) where: Base-Base interactions energy: -435.015 where: short stacking energy: -192.417 Base-Backbone interact. energy: -1.774 local terms energy: -197.612921 where: bonds (distance) C4'-P energy: -45.615 bonds (distance) P-C4' energy: -46.053 flat angles C4'-P-C4' energy: -41.154 flat angles P-C4'-P energy: -20.749 tors. eta vs tors. theta energy: -44.042 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -1074.586836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.586836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.786836 (E_RNA) where: Base-Base interactions energy: -657.749 where: short stacking energy: -287.664 Base-Backbone interact. energy: -0.271 local terms energy: -279.766752 where: bonds (distance) C4'-P energy: -41.727 bonds (distance) P-C4' energy: -49.979 flat angles C4'-P-C4' energy: -62.945 flat angles P-C4'-P energy: -43.667 tors. eta vs tors. theta energy: -81.450 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -1043.168547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.168547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.168547 (E_RNA) where: Base-Base interactions energy: -634.991 where: short stacking energy: -262.076 Base-Backbone interact. energy: -0.563 local terms energy: -272.614362 where: bonds (distance) C4'-P energy: -48.931 bonds (distance) P-C4' energy: -53.716 flat angles C4'-P-C4' energy: -60.489 flat angles P-C4'-P energy: -34.804 tors. eta vs tors. theta energy: -74.674 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -1052.706433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.706433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.506433 (E_RNA) where: Base-Base interactions energy: -650.290 where: short stacking energy: -278.694 Base-Backbone interact. energy: 4.666 local terms energy: -273.881875 where: bonds (distance) C4'-P energy: -53.204 bonds (distance) P-C4' energy: -48.207 flat angles C4'-P-C4' energy: -58.246 flat angles P-C4'-P energy: -37.381 tors. eta vs tors. theta energy: -76.844 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -1012.277576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.277576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.477576 (E_RNA) where: Base-Base interactions energy: -616.882 where: short stacking energy: -243.509 Base-Backbone interact. energy: -0.536 local terms energy: -258.059308 where: bonds (distance) C4'-P energy: -46.313 bonds (distance) P-C4' energy: -43.246 flat angles C4'-P-C4' energy: -59.027 flat angles P-C4'-P energy: -39.438 tors. eta vs tors. theta energy: -70.035 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -1024.537515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.537515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.537515 (E_RNA) where: Base-Base interactions energy: -622.770 where: short stacking energy: -263.687 Base-Backbone interact. energy: -1.065 local terms energy: -265.702711 where: bonds (distance) C4'-P energy: -55.709 bonds (distance) P-C4' energy: -46.799 flat angles C4'-P-C4' energy: -54.752 flat angles P-C4'-P energy: -29.788 tors. eta vs tors. theta energy: -78.654 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -860.569845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.569845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.569845 (E_RNA) where: Base-Base interactions energy: -498.795 where: short stacking energy: -193.554 Base-Backbone interact. energy: -1.390 local terms energy: -225.384649 where: bonds (distance) C4'-P energy: -36.948 bonds (distance) P-C4' energy: -44.426 flat angles C4'-P-C4' energy: -53.402 flat angles P-C4'-P energy: -43.123 tors. eta vs tors. theta energy: -47.485 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -862.261878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.261878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.061878 (E_RNA) where: Base-Base interactions energy: -497.768 where: short stacking energy: -216.918 Base-Backbone interact. energy: -0.188 local terms energy: -231.105508 where: bonds (distance) C4'-P energy: -40.088 bonds (distance) P-C4' energy: -54.993 flat angles C4'-P-C4' energy: -45.853 flat angles P-C4'-P energy: -35.187 tors. eta vs tors. theta energy: -54.984 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -803.003161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.003161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.803161 (E_RNA) where: Base-Base interactions energy: -450.059 where: short stacking energy: -202.105 Base-Backbone interact. energy: -1.421 local terms energy: -218.322859 where: bonds (distance) C4'-P energy: -44.946 bonds (distance) P-C4' energy: -52.245 flat angles C4'-P-C4' energy: -52.242 flat angles P-C4'-P energy: -27.421 tors. eta vs tors. theta energy: -41.469 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -781.502543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.502543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.502543 (E_RNA) where: Base-Base interactions energy: -447.223 where: short stacking energy: -196.585 Base-Backbone interact. energy: 3.005 local terms energy: -211.283933 where: bonds (distance) C4'-P energy: -46.700 bonds (distance) P-C4' energy: -41.398 flat angles C4'-P-C4' energy: -38.973 flat angles P-C4'-P energy: -35.323 tors. eta vs tors. theta energy: -48.890 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -772.428578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.428578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.228578 (E_RNA) where: Base-Base interactions energy: -441.020 where: short stacking energy: -195.366 Base-Backbone interact. energy: -0.574 local terms energy: -197.634188 where: bonds (distance) C4'-P energy: -39.359 bonds (distance) P-C4' energy: -43.206 flat angles C4'-P-C4' energy: -38.186 flat angles P-C4'-P energy: -29.792 tors. eta vs tors. theta energy: -47.091 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -1051.410127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.410127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.410127 (E_RNA) where: Base-Base interactions energy: -657.998 where: short stacking energy: -269.313 Base-Backbone interact. energy: -0.109 local terms energy: -258.303616 where: bonds (distance) C4'-P energy: -40.460 bonds (distance) P-C4' energy: -40.782 flat angles C4'-P-C4' energy: -59.130 flat angles P-C4'-P energy: -48.061 tors. eta vs tors. theta energy: -69.871 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -1040.110942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.110942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.310942 (E_RNA) where: Base-Base interactions energy: -634.566 where: short stacking energy: -271.752 Base-Backbone interact. energy: 2.324 local terms energy: -271.069298 where: bonds (distance) C4'-P energy: -47.360 bonds (distance) P-C4' energy: -47.171 flat angles C4'-P-C4' energy: -58.855 flat angles P-C4'-P energy: -41.204 tors. eta vs tors. theta energy: -76.479 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -1061.276172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.276172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.276172 (E_RNA) where: Base-Base interactions energy: -635.981 where: short stacking energy: -264.621 Base-Backbone interact. energy: -0.138 local terms energy: -290.157133 where: bonds (distance) C4'-P energy: -53.028 bonds (distance) P-C4' energy: -48.512 flat angles C4'-P-C4' energy: -62.360 flat angles P-C4'-P energy: -41.573 tors. eta vs tors. theta energy: -84.684 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -1023.271132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.271132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.471132 (E_RNA) where: Base-Base interactions energy: -629.929 where: short stacking energy: -253.665 Base-Backbone interact. energy: -0.630 local terms energy: -255.911820 where: bonds (distance) C4'-P energy: -54.730 bonds (distance) P-C4' energy: -49.785 flat angles C4'-P-C4' energy: -53.391 flat angles P-C4'-P energy: -36.837 tors. eta vs tors. theta energy: -61.169 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -1034.782037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.782037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.382037 (E_RNA) where: Base-Base interactions energy: -643.444 where: short stacking energy: -268.405 Base-Backbone interact. energy: -0.419 local terms energy: -259.518360 where: bonds (distance) C4'-P energy: -37.548 bonds (distance) P-C4' energy: -55.185 flat angles C4'-P-C4' energy: -59.778 flat angles P-C4'-P energy: -30.428 tors. eta vs tors. theta energy: -76.581 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -901.050540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.050540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.850540 (E_RNA) where: Base-Base interactions energy: -517.533 where: short stacking energy: -226.288 Base-Backbone interact. energy: -0.845 local terms energy: -249.472816 where: bonds (distance) C4'-P energy: -42.788 bonds (distance) P-C4' energy: -52.752 flat angles C4'-P-C4' energy: -53.170 flat angles P-C4'-P energy: -34.956 tors. eta vs tors. theta energy: -65.806 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -862.247392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.247392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.447392 (E_RNA) where: Base-Base interactions energy: -490.571 where: short stacking energy: -209.434 Base-Backbone interact. energy: 0.067 local terms energy: -234.942663 where: bonds (distance) C4'-P energy: -41.044 bonds (distance) P-C4' energy: -42.623 flat angles C4'-P-C4' energy: -54.448 flat angles P-C4'-P energy: -37.887 tors. eta vs tors. theta energy: -58.940 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -831.384591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.384591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.384591 (E_RNA) where: Base-Base interactions energy: -468.105 where: short stacking energy: -204.794 Base-Backbone interact. energy: -0.729 local terms energy: -227.549776 where: bonds (distance) C4'-P energy: -43.957 bonds (distance) P-C4' energy: -43.669 flat angles C4'-P-C4' energy: -44.352 flat angles P-C4'-P energy: -34.002 tors. eta vs tors. theta energy: -61.571 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -790.283979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.283979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.483979 (E_RNA) where: Base-Base interactions energy: -441.720 where: short stacking energy: -187.105 Base-Backbone interact. energy: -1.211 local terms energy: -210.553279 where: bonds (distance) C4'-P energy: -43.622 bonds (distance) P-C4' energy: -42.826 flat angles C4'-P-C4' energy: -44.529 flat angles P-C4'-P energy: -32.495 tors. eta vs tors. theta energy: -47.081 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -774.644816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.644816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.844816 (E_RNA) where: Base-Base interactions energy: -419.888 where: short stacking energy: -189.368 Base-Backbone interact. energy: -0.505 local terms energy: -226.452247 where: bonds (distance) C4'-P energy: -48.298 bonds (distance) P-C4' energy: -49.000 flat angles C4'-P-C4' energy: -53.495 flat angles P-C4'-P energy: -21.111 tors. eta vs tors. theta energy: -54.548 Dist. restrs. and SS energy: -127.800 (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: 479 Temperature: 0.900000 Total energy: -1044.341018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.341018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.341018 (E_RNA) where: Base-Base interactions energy: -632.860 where: short stacking energy: -266.350 Base-Backbone interact. energy: 0.161 local terms energy: -276.642068 where: bonds (distance) C4'-P energy: -47.989 bonds (distance) P-C4' energy: -52.329 flat angles C4'-P-C4' energy: -53.276 flat angles P-C4'-P energy: -46.980 tors. eta vs tors. theta energy: -76.068 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -1047.093845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.093845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.093845 (E_RNA) where: Base-Base interactions energy: -631.694 where: short stacking energy: -269.720 Base-Backbone interact. energy: -0.215 local terms energy: -280.184548 where: bonds (distance) C4'-P energy: -47.476 bonds (distance) P-C4' energy: -52.515 flat angles C4'-P-C4' energy: -52.404 flat angles P-C4'-P energy: -46.545 tors. eta vs tors. theta energy: -81.245 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -1038.894842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.894842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.694842 (E_RNA) where: Base-Base interactions energy: -637.837 where: short stacking energy: -266.881 Base-Backbone interact. energy: -0.081 local terms energy: -267.776888 where: bonds (distance) C4'-P energy: -53.262 bonds (distance) P-C4' energy: -49.010 flat angles C4'-P-C4' energy: -52.859 flat angles P-C4'-P energy: -35.026 tors. eta vs tors. theta energy: -77.620 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -1031.795561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.795561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.995561 (E_RNA) where: Base-Base interactions energy: -620.553 where: short stacking energy: -267.739 Base-Backbone interact. energy: 0.422 local terms energy: -274.864880 where: bonds (distance) C4'-P energy: -53.818 bonds (distance) P-C4' energy: -50.784 flat angles C4'-P-C4' energy: -53.680 flat angles P-C4'-P energy: -37.673 tors. eta vs tors. theta energy: -78.911 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -992.516041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.516041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.516041 (E_RNA) where: Base-Base interactions energy: -597.963 where: short stacking energy: -242.938 Base-Backbone interact. energy: 0.091 local terms energy: -259.644240 where: bonds (distance) C4'-P energy: -46.283 bonds (distance) P-C4' energy: -51.232 flat angles C4'-P-C4' energy: -54.868 flat angles P-C4'-P energy: -40.175 tors. eta vs tors. theta energy: -67.086 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -912.934928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.934928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.734928 (E_RNA) where: Base-Base interactions energy: -540.819 where: short stacking energy: -234.732 Base-Backbone interact. energy: 3.176 local terms energy: -242.091917 where: bonds (distance) C4'-P energy: -50.607 bonds (distance) P-C4' energy: -41.133 flat angles C4'-P-C4' energy: -56.147 flat angles P-C4'-P energy: -28.894 tors. eta vs tors. theta energy: -65.310 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -870.883601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.883601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.083601 (E_RNA) where: Base-Base interactions energy: -502.170 where: short stacking energy: -230.219 Base-Backbone interact. energy: -0.626 local terms energy: -231.288030 where: bonds (distance) C4'-P energy: -44.884 bonds (distance) P-C4' energy: -55.712 flat angles C4'-P-C4' energy: -34.357 flat angles P-C4'-P energy: -35.772 tors. eta vs tors. theta energy: -60.563 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -814.243272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.243272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.243272 (E_RNA) where: Base-Base interactions energy: -464.828 where: short stacking energy: -205.270 Base-Backbone interact. energy: 0.663 local terms energy: -215.078734 where: bonds (distance) C4'-P energy: -47.097 bonds (distance) P-C4' energy: -41.073 flat angles C4'-P-C4' energy: -44.788 flat angles P-C4'-P energy: -33.207 tors. eta vs tors. theta energy: -48.914 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -813.500228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.500228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.300228 (E_RNA) where: Base-Base interactions energy: -460.786 where: short stacking energy: -196.761 Base-Backbone interact. energy: 0.670 local terms energy: -220.185006 where: bonds (distance) C4'-P energy: -45.310 bonds (distance) P-C4' energy: -47.158 flat angles C4'-P-C4' energy: -40.567 flat angles P-C4'-P energy: -34.135 tors. eta vs tors. theta energy: -53.015 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -760.754307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.754307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.554307 (E_RNA) where: Base-Base interactions energy: -428.809 where: short stacking energy: -185.643 Base-Backbone interact. energy: -1.105 local terms energy: -197.640659 where: bonds (distance) C4'-P energy: -44.422 bonds (distance) P-C4' energy: -43.328 flat angles C4'-P-C4' energy: -41.418 flat angles P-C4'-P energy: -24.612 tors. eta vs tors. theta energy: -43.860 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -1071.184853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.184853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.184853 (E_RNA) where: Base-Base interactions energy: -657.243 where: short stacking energy: -263.242 Base-Backbone interact. energy: -0.961 local terms energy: -277.980794 where: bonds (distance) C4'-P energy: -40.678 bonds (distance) P-C4' energy: -57.848 flat angles C4'-P-C4' energy: -63.364 flat angles P-C4'-P energy: -42.937 tors. eta vs tors. theta energy: -73.153 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -1044.906882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.906882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.106882 (E_RNA) where: Base-Base interactions energy: -641.991 where: short stacking energy: -266.870 Base-Backbone interact. energy: -0.878 local terms energy: -265.237190 where: bonds (distance) C4'-P energy: -49.113 bonds (distance) P-C4' energy: -50.271 flat angles C4'-P-C4' energy: -56.414 flat angles P-C4'-P energy: -35.351 tors. eta vs tors. theta energy: -74.088 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -1040.595419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.595419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.595419 (E_RNA) where: Base-Base interactions energy: -637.895 where: short stacking energy: -264.296 Base-Backbone interact. energy: 0.369 local terms energy: -268.069678 where: bonds (distance) C4'-P energy: -42.018 bonds (distance) P-C4' energy: -52.300 flat angles C4'-P-C4' energy: -55.570 flat angles P-C4'-P energy: -43.893 tors. eta vs tors. theta energy: -74.288 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -1029.575971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.575971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.375971 (E_RNA) where: Base-Base interactions energy: -623.837 where: short stacking energy: -268.749 Base-Backbone interact. energy: 0.962 local terms energy: -273.501474 where: bonds (distance) C4'-P energy: -41.637 bonds (distance) P-C4' energy: -53.947 flat angles C4'-P-C4' energy: -60.352 flat angles P-C4'-P energy: -39.476 tors. eta vs tors. theta energy: -78.089 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -985.009374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.009374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.609374 (E_RNA) where: Base-Base interactions energy: -595.344 where: short stacking energy: -248.671 Base-Backbone interact. energy: -0.771 local terms energy: -257.493856 where: bonds (distance) C4'-P energy: -48.733 bonds (distance) P-C4' energy: -42.355 flat angles C4'-P-C4' energy: -59.902 flat angles P-C4'-P energy: -31.974 tors. eta vs tors. theta energy: -74.530 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -901.654092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.654092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.854092 (E_RNA) where: Base-Base interactions energy: -525.631 where: short stacking energy: -216.421 Base-Backbone interact. energy: -0.129 local terms energy: -239.093401 where: bonds (distance) C4'-P energy: -44.385 bonds (distance) P-C4' energy: -40.506 flat angles C4'-P-C4' energy: -57.338 flat angles P-C4'-P energy: -36.072 tors. eta vs tors. theta energy: -60.792 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -861.584223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.584223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.584223 (E_RNA) where: Base-Base interactions energy: -478.532 where: short stacking energy: -207.576 Base-Backbone interact. energy: -0.224 local terms energy: -247.828376 where: bonds (distance) C4'-P energy: -49.660 bonds (distance) P-C4' energy: -41.744 flat angles C4'-P-C4' energy: -59.548 flat angles P-C4'-P energy: -32.958 tors. eta vs tors. theta energy: -63.917 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -794.394233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.394233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.994233 (E_RNA) where: Base-Base interactions energy: -438.095 where: short stacking energy: -177.457 Base-Backbone interact. energy: 0.755 local terms energy: -225.654244 where: bonds (distance) C4'-P energy: -49.589 bonds (distance) P-C4' energy: -47.515 flat angles C4'-P-C4' energy: -51.138 flat angles P-C4'-P energy: -36.579 tors. eta vs tors. theta energy: -40.834 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -783.372100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.372100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.372100 (E_RNA) where: Base-Base interactions energy: -447.100 where: short stacking energy: -189.644 Base-Backbone interact. energy: -0.446 local terms energy: -200.825641 where: bonds (distance) C4'-P energy: -45.888 bonds (distance) P-C4' energy: -44.764 flat angles C4'-P-C4' energy: -37.815 flat angles P-C4'-P energy: -26.810 tors. eta vs tors. theta energy: -45.548 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -779.238626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.238626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.438626 (E_RNA) where: Base-Base interactions energy: -431.348 where: short stacking energy: -168.170 Base-Backbone interact. energy: -1.494 local terms energy: -209.596565 where: bonds (distance) C4'-P energy: -41.597 bonds (distance) P-C4' energy: -43.183 flat angles C4'-P-C4' energy: -53.383 flat angles P-C4'-P energy: -35.671 tors. eta vs tors. theta energy: -35.762 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -1068.373471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.373471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.373471 (E_RNA) where: Base-Base interactions energy: -645.030 where: short stacking energy: -269.042 Base-Backbone interact. energy: -0.395 local terms energy: -287.948506 where: bonds (distance) C4'-P energy: -60.433 bonds (distance) P-C4' energy: -55.747 flat angles C4'-P-C4' energy: -50.622 flat angles P-C4'-P energy: -42.610 tors. eta vs tors. theta energy: -78.537 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -1055.274455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.274455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.474455 (E_RNA) where: Base-Base interactions energy: -641.705 where: short stacking energy: -259.715 Base-Backbone interact. energy: -0.850 local terms energy: -275.919486 where: bonds (distance) C4'-P energy: -54.601 bonds (distance) P-C4' energy: -49.041 flat angles C4'-P-C4' energy: -55.415 flat angles P-C4'-P energy: -45.654 tors. eta vs tors. theta energy: -71.209 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -1029.987567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.987567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.187567 (E_RNA) where: Base-Base interactions energy: -629.836 where: short stacking energy: -260.485 Base-Backbone interact. energy: -0.604 local terms energy: -262.746685 where: bonds (distance) C4'-P energy: -52.697 bonds (distance) P-C4' energy: -40.276 flat angles C4'-P-C4' energy: -49.015 flat angles P-C4'-P energy: -46.981 tors. eta vs tors. theta energy: -73.778 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -1021.941806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.941806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.541806 (E_RNA) where: Base-Base interactions energy: -608.074 where: short stacking energy: -244.754 Base-Backbone interact. energy: -0.581 local terms energy: -281.886008 where: bonds (distance) C4'-P energy: -51.631 bonds (distance) P-C4' energy: -58.100 flat angles C4'-P-C4' energy: -56.011 flat angles P-C4'-P energy: -42.250 tors. eta vs tors. theta energy: -73.894 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -993.227547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.227547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.227547 (E_RNA) where: Base-Base interactions energy: -595.743 where: short stacking energy: -249.092 Base-Backbone interact. energy: 1.174 local terms energy: -263.658621 where: bonds (distance) C4'-P energy: -55.442 bonds (distance) P-C4' energy: -56.894 flat angles C4'-P-C4' energy: -53.213 flat angles P-C4'-P energy: -29.414 tors. eta vs tors. theta energy: -68.695 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -904.957898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.957898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.957898 (E_RNA) where: Base-Base interactions energy: -513.437 where: short stacking energy: -220.753 Base-Backbone interact. energy: -0.982 local terms energy: -255.538413 where: bonds (distance) C4'-P energy: -50.375 bonds (distance) P-C4' energy: -51.444 flat angles C4'-P-C4' energy: -61.197 flat angles P-C4'-P energy: -31.859 tors. eta vs tors. theta energy: -60.664 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -844.652043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.652043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.652043 (E_RNA) where: Base-Base interactions energy: -475.632 where: short stacking energy: -201.363 Base-Backbone interact. energy: -0.575 local terms energy: -233.444717 where: bonds (distance) C4'-P energy: -36.073 bonds (distance) P-C4' energy: -53.833 flat angles C4'-P-C4' energy: -54.914 flat angles P-C4'-P energy: -39.024 tors. eta vs tors. theta energy: -49.601 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -829.476883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.476883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.276883 (E_RNA) where: Base-Base interactions energy: -468.879 where: short stacking energy: -215.718 Base-Backbone interact. energy: 0.060 local terms energy: -227.457444 where: bonds (distance) C4'-P energy: -43.362 bonds (distance) P-C4' energy: -41.782 flat angles C4'-P-C4' energy: -45.417 flat angles P-C4'-P energy: -34.621 tors. eta vs tors. theta energy: -62.275 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -780.221065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.221065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.421065 (E_RNA) where: Base-Base interactions energy: -447.474 where: short stacking energy: -180.529 Base-Backbone interact. energy: -1.097 local terms energy: -194.850619 where: bonds (distance) C4'-P energy: -33.011 bonds (distance) P-C4' energy: -45.338 flat angles C4'-P-C4' energy: -47.503 flat angles P-C4'-P energy: -26.068 tors. eta vs tors. theta energy: -42.930 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -784.322619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.322619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.322619 (E_RNA) where: Base-Base interactions energy: -449.896 where: short stacking energy: -181.158 Base-Backbone interact. energy: -0.424 local terms energy: -199.003025 where: bonds (distance) C4'-P energy: -32.769 bonds (distance) P-C4' energy: -42.852 flat angles C4'-P-C4' energy: -47.149 flat angles P-C4'-P energy: -29.492 tors. eta vs tors. theta energy: -46.741 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -1068.921429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.921429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.521429 (E_RNA) where: Base-Base interactions energy: -649.875 where: short stacking energy: -269.236 Base-Backbone interact. energy: -0.694 local terms energy: -286.952656 where: bonds (distance) C4'-P energy: -51.854 bonds (distance) P-C4' energy: -55.361 flat angles C4'-P-C4' energy: -53.673 flat angles P-C4'-P energy: -47.450 tors. eta vs tors. theta energy: -78.615 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -1059.406286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.406286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.406286 (E_RNA) where: Base-Base interactions energy: -652.902 where: short stacking energy: -279.656 Base-Backbone interact. energy: -1.533 local terms energy: -269.971202 where: bonds (distance) C4'-P energy: -49.047 bonds (distance) P-C4' energy: -47.157 flat angles C4'-P-C4' energy: -54.976 flat angles P-C4'-P energy: -43.097 tors. eta vs tors. theta energy: -75.695 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -1037.049357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.049357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.849357 (E_RNA) where: Base-Base interactions energy: -638.805 where: short stacking energy: -269.735 Base-Backbone interact. energy: -0.633 local terms energy: -264.410613 where: bonds (distance) C4'-P energy: -50.785 bonds (distance) P-C4' energy: -48.922 flat angles C4'-P-C4' energy: -48.288 flat angles P-C4'-P energy: -36.769 tors. eta vs tors. theta energy: -79.646 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -1005.864600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.864600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.864600 (E_RNA) where: Base-Base interactions energy: -605.538 where: short stacking energy: -264.475 Base-Backbone interact. energy: -0.270 local terms energy: -265.056362 where: bonds (distance) C4'-P energy: -46.487 bonds (distance) P-C4' energy: -49.175 flat angles C4'-P-C4' energy: -54.278 flat angles P-C4'-P energy: -36.120 tors. eta vs tors. theta energy: -78.996 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -983.187282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.187282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.187282 (E_RNA) where: Base-Base interactions energy: -603.130 where: short stacking energy: -249.854 Base-Backbone interact. energy: 0.490 local terms energy: -245.547088 where: bonds (distance) C4'-P energy: -50.914 bonds (distance) P-C4' energy: -45.382 flat angles C4'-P-C4' energy: -56.287 flat angles P-C4'-P energy: -25.209 tors. eta vs tors. theta energy: -67.756 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -883.762444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.762444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.362444 (E_RNA) where: Base-Base interactions energy: -526.825 where: short stacking energy: -226.648 Base-Backbone interact. energy: -0.675 local terms energy: -224.862043 where: bonds (distance) C4'-P energy: -36.735 bonds (distance) P-C4' energy: -44.837 flat angles C4'-P-C4' energy: -50.562 flat angles P-C4'-P energy: -31.859 tors. eta vs tors. theta energy: -60.870 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -849.934502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.934502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.934502 (E_RNA) where: Base-Base interactions energy: -484.173 where: short stacking energy: -198.942 Base-Backbone interact. energy: 0.200 local terms energy: -230.960935 where: bonds (distance) C4'-P energy: -45.316 bonds (distance) P-C4' energy: -47.045 flat angles C4'-P-C4' energy: -51.265 flat angles P-C4'-P energy: -32.848 tors. eta vs tors. theta energy: -54.487 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -834.780941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.780941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.380941 (E_RNA) where: Base-Base interactions energy: -471.118 where: short stacking energy: -188.235 Base-Backbone interact. energy: -1.314 local terms energy: -230.948971 where: bonds (distance) C4'-P energy: -46.245 bonds (distance) P-C4' energy: -48.162 flat angles C4'-P-C4' energy: -51.655 flat angles P-C4'-P energy: -32.870 tors. eta vs tors. theta energy: -52.017 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -807.864839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.864839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.664839 (E_RNA) where: Base-Base interactions energy: -460.902 where: short stacking energy: -193.792 Base-Backbone interact. energy: 0.634 local terms energy: -214.397452 where: bonds (distance) C4'-P energy: -51.375 bonds (distance) P-C4' energy: -38.548 flat angles C4'-P-C4' energy: -38.332 flat angles P-C4'-P energy: -37.785 tors. eta vs tors. theta energy: -48.358 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -790.719177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.719177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.519177 (E_RNA) where: Base-Base interactions energy: -455.074 where: short stacking energy: -192.494 Base-Backbone interact. energy: -1.550 local terms energy: -200.894821 where: bonds (distance) C4'-P energy: -36.477 bonds (distance) P-C4' energy: -45.172 flat angles C4'-P-C4' energy: -49.953 flat angles P-C4'-P energy: -25.271 tors. eta vs tors. theta energy: -44.022 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -1085.084931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.084931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.284931 (E_RNA) where: Base-Base interactions energy: -667.207 where: short stacking energy: -293.516 Base-Backbone interact. energy: 0.348 local terms energy: -281.425907 where: bonds (distance) C4'-P energy: -49.033 bonds (distance) P-C4' energy: -50.299 flat angles C4'-P-C4' energy: -61.946 flat angles P-C4'-P energy: -40.566 tors. eta vs tors. theta energy: -79.581 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -1063.918534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.918534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.918534 (E_RNA) where: Base-Base interactions energy: -652.131 where: short stacking energy: -289.485 Base-Backbone interact. energy: -0.246 local terms energy: -276.541728 where: bonds (distance) C4'-P energy: -47.878 bonds (distance) P-C4' energy: -51.937 flat angles C4'-P-C4' energy: -56.241 flat angles P-C4'-P energy: -36.518 tors. eta vs tors. theta energy: -83.967 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -1049.358595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.358595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.558595 (E_RNA) where: Base-Base interactions energy: -636.923 where: short stacking energy: -275.719 Base-Backbone interact. energy: 0.478 local terms energy: -276.113190 where: bonds (distance) C4'-P energy: -43.717 bonds (distance) P-C4' energy: -50.467 flat angles C4'-P-C4' energy: -62.644 flat angles P-C4'-P energy: -39.045 tors. eta vs tors. theta energy: -80.240 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -1011.104269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.104269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.104269 (E_RNA) where: Base-Base interactions energy: -614.080 where: short stacking energy: -259.510 Base-Backbone interact. energy: -1.630 local terms energy: -260.394235 where: bonds (distance) C4'-P energy: -49.295 bonds (distance) P-C4' energy: -51.764 flat angles C4'-P-C4' energy: -50.458 flat angles P-C4'-P energy: -34.904 tors. eta vs tors. theta energy: -73.973 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -995.643335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.643335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.843335 (E_RNA) where: Base-Base interactions energy: -595.108 where: short stacking energy: -255.600 Base-Backbone interact. energy: 0.149 local terms energy: -263.884385 where: bonds (distance) C4'-P energy: -50.179 bonds (distance) P-C4' energy: -52.960 flat angles C4'-P-C4' energy: -48.565 flat angles P-C4'-P energy: -42.969 tors. eta vs tors. theta energy: -69.210 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -863.916256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.916256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.516256 (E_RNA) where: Base-Base interactions energy: -495.728 where: short stacking energy: -212.484 Base-Backbone interact. energy: -0.660 local terms energy: -236.127857 where: bonds (distance) C4'-P energy: -43.739 bonds (distance) P-C4' energy: -45.635 flat angles C4'-P-C4' energy: -52.033 flat angles P-C4'-P energy: -33.273 tors. eta vs tors. theta energy: -61.447 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -875.273248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.273248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.273248 (E_RNA) where: Base-Base interactions energy: -504.733 where: short stacking energy: -225.670 Base-Backbone interact. energy: -0.587 local terms energy: -234.953720 where: bonds (distance) C4'-P energy: -44.417 bonds (distance) P-C4' energy: -47.177 flat angles C4'-P-C4' energy: -48.293 flat angles P-C4'-P energy: -30.506 tors. eta vs tors. theta energy: -64.560 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -867.610070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.610070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.010070 (E_RNA) where: Base-Base interactions energy: -496.274 where: short stacking energy: -226.701 Base-Backbone interact. energy: -0.470 local terms energy: -241.265456 where: bonds (distance) C4'-P energy: -44.288 bonds (distance) P-C4' energy: -52.269 flat angles C4'-P-C4' energy: -51.936 flat angles P-C4'-P energy: -34.034 tors. eta vs tors. theta energy: -58.737 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -778.427903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.427903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.427903 (E_RNA) where: Base-Base interactions energy: -436.544 where: short stacking energy: -188.844 Base-Backbone interact. energy: -1.403 local terms energy: -205.480124 where: bonds (distance) C4'-P energy: -23.950 bonds (distance) P-C4' energy: -42.739 flat angles C4'-P-C4' energy: -51.652 flat angles P-C4'-P energy: -33.243 tors. eta vs tors. theta energy: -53.896 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -793.447269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.447269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.847269 (E_RNA) where: Base-Base interactions energy: -453.172 where: short stacking energy: -190.409 Base-Backbone interact. energy: -1.431 local terms energy: -209.243933 where: bonds (distance) C4'-P energy: -30.223 bonds (distance) P-C4' energy: -42.305 flat angles C4'-P-C4' energy: -50.123 flat angles P-C4'-P energy: -28.880 tors. eta vs tors. theta energy: -57.714 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -1071.024074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.024074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.224074 (E_RNA) where: Base-Base interactions energy: -653.405 where: short stacking energy: -277.918 Base-Backbone interact. energy: -0.149 local terms energy: -280.670174 where: bonds (distance) C4'-P energy: -45.288 bonds (distance) P-C4' energy: -59.575 flat angles C4'-P-C4' energy: -53.904 flat angles P-C4'-P energy: -39.647 tors. eta vs tors. theta energy: -82.256 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -1072.560199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.560199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.760199 (E_RNA) where: Base-Base interactions energy: -654.439 where: short stacking energy: -273.076 Base-Backbone interact. energy: -0.787 local terms energy: -280.534334 where: bonds (distance) C4'-P energy: -45.745 bonds (distance) P-C4' energy: -52.605 flat angles C4'-P-C4' energy: -59.937 flat angles P-C4'-P energy: -41.252 tors. eta vs tors. theta energy: -80.996 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -1010.607950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.607950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.407950 (E_RNA) where: Base-Base interactions energy: -601.229 where: short stacking energy: -248.775 Base-Backbone interact. energy: -2.338 local terms energy: -273.840728 where: bonds (distance) C4'-P energy: -50.872 bonds (distance) P-C4' energy: -49.284 flat angles C4'-P-C4' energy: -57.246 flat angles P-C4'-P energy: -43.576 tors. eta vs tors. theta energy: -72.863 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -1030.643132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.643132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.643132 (E_RNA) where: Base-Base interactions energy: -614.603 where: short stacking energy: -257.727 Base-Backbone interact. energy: 0.077 local terms energy: -281.116812 where: bonds (distance) C4'-P energy: -57.762 bonds (distance) P-C4' energy: -55.344 flat angles C4'-P-C4' energy: -57.052 flat angles P-C4'-P energy: -39.952 tors. eta vs tors. theta energy: -71.008 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -1013.190893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.190893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.790893 (E_RNA) where: Base-Base interactions energy: -620.160 where: short stacking energy: -256.558 Base-Backbone interact. energy: -0.542 local terms energy: -261.088636 where: bonds (distance) C4'-P energy: -49.539 bonds (distance) P-C4' energy: -55.931 flat angles C4'-P-C4' energy: -39.799 flat angles P-C4'-P energy: -43.478 tors. eta vs tors. theta energy: -72.340 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -867.534285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.534285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.534285 (E_RNA) where: Base-Base interactions energy: -488.685 where: short stacking energy: -205.485 Base-Backbone interact. energy: -0.278 local terms energy: -243.571998 where: bonds (distance) C4'-P energy: -51.317 bonds (distance) P-C4' energy: -54.016 flat angles C4'-P-C4' energy: -52.466 flat angles P-C4'-P energy: -26.169 tors. eta vs tors. theta energy: -59.604 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -870.903614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.903614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.103614 (E_RNA) where: Base-Base interactions energy: -500.198 where: short stacking energy: -212.642 Base-Backbone interact. energy: 0.283 local terms energy: -243.188048 where: bonds (distance) C4'-P energy: -50.460 bonds (distance) P-C4' energy: -46.787 flat angles C4'-P-C4' energy: -52.815 flat angles P-C4'-P energy: -31.397 tors. eta vs tors. theta energy: -61.729 Dist. restrs. and SS energy: -127.800 (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: -819.608053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.608053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.008053 (E_RNA) where: Base-Base interactions energy: -485.697 where: short stacking energy: -197.568 Base-Backbone interact. energy: 1.893 local terms energy: -206.204203 where: bonds (distance) C4'-P energy: -39.591 bonds (distance) P-C4' energy: -38.879 flat angles C4'-P-C4' energy: -42.340 flat angles P-C4'-P energy: -40.052 tors. eta vs tors. theta energy: -45.343 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -819.105049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.105049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.505049 (E_RNA) where: Base-Base interactions energy: -452.206 where: short stacking energy: -193.347 Base-Backbone interact. energy: -0.517 local terms energy: -236.782365 where: bonds (distance) C4'-P energy: -46.740 bonds (distance) P-C4' energy: -55.994 flat angles C4'-P-C4' energy: -49.684 flat angles P-C4'-P energy: -30.075 tors. eta vs tors. theta energy: -54.289 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -764.634487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.634487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.834487 (E_RNA) where: Base-Base interactions energy: -435.507 where: short stacking energy: -171.971 Base-Backbone interact. energy: 2.069 local terms energy: -194.397210 where: bonds (distance) C4'-P energy: -41.671 bonds (distance) P-C4' energy: -55.688 flat angles C4'-P-C4' energy: -37.382 flat angles P-C4'-P energy: -21.989 tors. eta vs tors. theta energy: -37.668 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -1088.510482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.510482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.510482 (E_RNA) where: Base-Base interactions energy: -666.519 where: short stacking energy: -295.297 Base-Backbone interact. energy: 1.698 local terms energy: -288.689489 where: bonds (distance) C4'-P energy: -50.356 bonds (distance) P-C4' energy: -55.830 flat angles C4'-P-C4' energy: -62.490 flat angles P-C4'-P energy: -41.191 tors. eta vs tors. theta energy: -78.823 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -1080.313751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.313751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.513751 (E_RNA) where: Base-Base interactions energy: -660.997 where: short stacking energy: -279.240 Base-Backbone interact. energy: -0.386 local terms energy: -282.131044 where: bonds (distance) C4'-P energy: -56.436 bonds (distance) P-C4' energy: -52.441 flat angles C4'-P-C4' energy: -55.088 flat angles P-C4'-P energy: -37.884 tors. eta vs tors. theta energy: -80.281 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -1000.747010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.747010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.747010 (E_RNA) where: Base-Base interactions energy: -592.353 where: short stacking energy: -255.031 Base-Backbone interact. energy: -0.265 local terms energy: -273.129377 where: bonds (distance) C4'-P energy: -48.174 bonds (distance) P-C4' energy: -56.981 flat angles C4'-P-C4' energy: -51.450 flat angles P-C4'-P energy: -40.206 tors. eta vs tors. theta energy: -76.319 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -1040.462540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.462540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.262540 (E_RNA) where: Base-Base interactions energy: -641.875 where: short stacking energy: -275.060 Base-Backbone interact. energy: -0.348 local terms energy: -265.039201 where: bonds (distance) C4'-P energy: -36.328 bonds (distance) P-C4' energy: -51.853 flat angles C4'-P-C4' energy: -56.946 flat angles P-C4'-P energy: -38.996 tors. eta vs tors. theta energy: -80.916 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -999.807338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.807338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.807338 (E_RNA) where: Base-Base interactions energy: -607.339 where: short stacking energy: -245.043 Base-Backbone interact. energy: 0.508 local terms energy: -257.976282 where: bonds (distance) C4'-P energy: -47.735 bonds (distance) P-C4' energy: -41.594 flat angles C4'-P-C4' energy: -53.023 flat angles P-C4'-P energy: -40.635 tors. eta vs tors. theta energy: -74.989 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -902.141717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.141717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.741717 (E_RNA) where: Base-Base interactions energy: -531.625 where: short stacking energy: -240.322 Base-Backbone interact. energy: 0.843 local terms energy: -239.959760 where: bonds (distance) C4'-P energy: -40.807 bonds (distance) P-C4' energy: -41.670 flat angles C4'-P-C4' energy: -49.557 flat angles P-C4'-P energy: -43.491 tors. eta vs tors. theta energy: -64.434 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -845.191914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.191914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.191914 (E_RNA) where: Base-Base interactions energy: -487.542 where: short stacking energy: -215.117 Base-Backbone interact. energy: -0.447 local terms energy: -222.202782 where: bonds (distance) C4'-P energy: -39.860 bonds (distance) P-C4' energy: -40.556 flat angles C4'-P-C4' energy: -51.051 flat angles P-C4'-P energy: -38.059 tors. eta vs tors. theta energy: -52.677 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -837.402461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.402461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.402461 (E_RNA) where: Base-Base interactions energy: -486.519 where: short stacking energy: -204.245 Base-Backbone interact. energy: -0.182 local terms energy: -215.701562 where: bonds (distance) C4'-P energy: -48.775 bonds (distance) P-C4' energy: -30.997 flat angles C4'-P-C4' energy: -46.977 flat angles P-C4'-P energy: -32.871 tors. eta vs tors. theta energy: -56.081 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -767.920249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.920249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.920249 (E_RNA) where: Base-Base interactions energy: -418.539 where: short stacking energy: -176.233 Base-Backbone interact. energy: 0.649 local terms energy: -215.030603 where: bonds (distance) C4'-P energy: -40.284 bonds (distance) P-C4' energy: -48.450 flat angles C4'-P-C4' energy: -46.050 flat angles P-C4'-P energy: -40.262 tors. eta vs tors. theta energy: -39.985 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -776.933043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.933043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.933043 (E_RNA) where: Base-Base interactions energy: -444.202 where: short stacking energy: -180.668 Base-Backbone interact. energy: -0.729 local terms energy: -197.002298 where: bonds (distance) C4'-P energy: -43.540 bonds (distance) P-C4' energy: -43.419 flat angles C4'-P-C4' energy: -44.859 flat angles P-C4'-P energy: -26.634 tors. eta vs tors. theta energy: -38.550 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -1083.480660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.480660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.280660 (E_RNA) where: Base-Base interactions energy: -655.977 where: short stacking energy: -281.923 Base-Backbone interact. energy: -0.083 local terms energy: -294.220963 where: bonds (distance) C4'-P energy: -52.361 bonds (distance) P-C4' energy: -53.435 flat angles C4'-P-C4' energy: -65.449 flat angles P-C4'-P energy: -41.080 tors. eta vs tors. theta energy: -81.896 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -1056.878971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.878971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.078971 (E_RNA) where: Base-Base interactions energy: -638.783 where: short stacking energy: -279.720 Base-Backbone interact. energy: 0.583 local terms energy: -281.878252 where: bonds (distance) C4'-P energy: -53.434 bonds (distance) P-C4' energy: -48.296 flat angles C4'-P-C4' energy: -57.281 flat angles P-C4'-P energy: -39.902 tors. eta vs tors. theta energy: -82.966 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -1045.213516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.213516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.013516 (E_RNA) where: Base-Base interactions energy: -638.545 where: short stacking energy: -265.077 Base-Backbone interact. energy: -0.317 local terms energy: -273.152126 where: bonds (distance) C4'-P energy: -51.566 bonds (distance) P-C4' energy: -45.066 flat angles C4'-P-C4' energy: -55.260 flat angles P-C4'-P energy: -45.956 tors. eta vs tors. theta energy: -75.304 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -1002.875739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.875739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.675739 (E_RNA) where: Base-Base interactions energy: -596.197 where: short stacking energy: -264.062 Base-Backbone interact. energy: 1.586 local terms energy: -275.064664 where: bonds (distance) C4'-P energy: -47.681 bonds (distance) P-C4' energy: -49.082 flat angles C4'-P-C4' energy: -59.562 flat angles P-C4'-P energy: -43.831 tors. eta vs tors. theta energy: -74.909 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -998.917429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.917429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.917429 (E_RNA) where: Base-Base interactions energy: -602.469 where: short stacking energy: -257.276 Base-Backbone interact. energy: -0.272 local terms energy: -261.176773 where: bonds (distance) C4'-P energy: -47.117 bonds (distance) P-C4' energy: -50.928 flat angles C4'-P-C4' energy: -53.097 flat angles P-C4'-P energy: -34.088 tors. eta vs tors. theta energy: -75.947 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -883.866004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.866004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.866004 (E_RNA) where: Base-Base interactions energy: -508.007 where: short stacking energy: -221.877 Base-Backbone interact. energy: -0.322 local terms energy: -240.537050 where: bonds (distance) C4'-P energy: -52.215 bonds (distance) P-C4' energy: -44.323 flat angles C4'-P-C4' energy: -51.146 flat angles P-C4'-P energy: -34.076 tors. eta vs tors. theta energy: -58.777 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -865.926998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.926998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.126998 (E_RNA) where: Base-Base interactions energy: -507.387 where: short stacking energy: -219.320 Base-Backbone interact. energy: -0.448 local terms energy: -221.292337 where: bonds (distance) C4'-P energy: -37.282 bonds (distance) P-C4' energy: -33.965 flat angles C4'-P-C4' energy: -56.936 flat angles P-C4'-P energy: -34.506 tors. eta vs tors. theta energy: -58.604 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -840.908635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.908635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.908635 (E_RNA) where: Base-Base interactions energy: -479.379 where: short stacking energy: -215.434 Base-Backbone interact. energy: -1.390 local terms energy: -225.139875 where: bonds (distance) C4'-P energy: -38.973 bonds (distance) P-C4' energy: -50.021 flat angles C4'-P-C4' energy: -53.590 flat angles P-C4'-P energy: -25.827 tors. eta vs tors. theta energy: -56.729 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -767.289721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.289721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.489721 (E_RNA) where: Base-Base interactions energy: -428.947 where: short stacking energy: -183.241 Base-Backbone interact. energy: 0.285 local terms energy: -210.828384 where: bonds (distance) C4'-P energy: -39.232 bonds (distance) P-C4' energy: -54.691 flat angles C4'-P-C4' energy: -48.395 flat angles P-C4'-P energy: -22.759 tors. eta vs tors. theta energy: -45.751 Dist. restrs. and SS energy: -127.800 (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: 486 Temperature: 1.350000 Total energy: -774.259992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.259992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.859992 (E_RNA) where: Base-Base interactions energy: -455.852 where: short stacking energy: -179.270 Base-Backbone interact. energy: -1.754 local terms energy: -185.253866 where: bonds (distance) C4'-P energy: -35.407 bonds (distance) P-C4' energy: -41.375 flat angles C4'-P-C4' energy: -36.767 flat angles P-C4'-P energy: -29.533 tors. eta vs tors. theta energy: -42.172 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -1088.196966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.196966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.396966 (E_RNA) where: Base-Base interactions energy: -658.455 where: short stacking energy: -273.859 Base-Backbone interact. energy: -0.948 local terms energy: -291.993838 where: bonds (distance) C4'-P energy: -53.019 bonds (distance) P-C4' energy: -59.857 flat angles C4'-P-C4' energy: -58.399 flat angles P-C4'-P energy: -41.770 tors. eta vs tors. theta energy: -78.949 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -1066.226348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.226348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.826348 (E_RNA) where: Base-Base interactions energy: -650.232 where: short stacking energy: -273.016 Base-Backbone interact. energy: -0.177 local terms energy: -284.417647 where: bonds (distance) C4'-P energy: -53.080 bonds (distance) P-C4' energy: -49.179 flat angles C4'-P-C4' energy: -63.641 flat angles P-C4'-P energy: -37.733 tors. eta vs tors. theta energy: -80.785 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -1056.584800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.584800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.584800 (E_RNA) where: Base-Base interactions energy: -643.907 where: short stacking energy: -268.760 Base-Backbone interact. energy: 0.887 local terms energy: -278.565443 where: bonds (distance) C4'-P energy: -52.050 bonds (distance) P-C4' energy: -47.198 flat angles C4'-P-C4' energy: -58.668 flat angles P-C4'-P energy: -43.368 tors. eta vs tors. theta energy: -77.282 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -1005.715616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.715616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.515616 (E_RNA) where: Base-Base interactions energy: -624.310 where: short stacking energy: -265.297 Base-Backbone interact. energy: 0.479 local terms energy: -248.684724 where: bonds (distance) C4'-P energy: -37.442 bonds (distance) P-C4' energy: -55.421 flat angles C4'-P-C4' energy: -55.907 flat angles P-C4'-P energy: -27.229 tors. eta vs tors. theta energy: -72.685 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -1017.203823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.203823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.403823 (E_RNA) where: Base-Base interactions energy: -625.929 where: short stacking energy: -255.919 Base-Backbone interact. energy: -1.406 local terms energy: -253.068722 where: bonds (distance) C4'-P energy: -51.763 bonds (distance) P-C4' energy: -50.177 flat angles C4'-P-C4' energy: -50.588 flat angles P-C4'-P energy: -37.846 tors. eta vs tors. theta energy: -62.694 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -910.799128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.799128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.999128 (E_RNA) where: Base-Base interactions energy: -529.939 where: short stacking energy: -243.800 Base-Backbone interact. energy: -0.157 local terms energy: -243.903025 where: bonds (distance) C4'-P energy: -51.773 bonds (distance) P-C4' energy: -42.716 flat angles C4'-P-C4' energy: -57.018 flat angles P-C4'-P energy: -30.210 tors. eta vs tors. theta energy: -62.186 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -867.332785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.332785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.132785 (E_RNA) where: Base-Base interactions energy: -504.246 where: short stacking energy: -219.677 Base-Backbone interact. energy: 0.417 local terms energy: -230.304289 where: bonds (distance) C4'-P energy: -32.361 bonds (distance) P-C4' energy: -46.523 flat angles C4'-P-C4' energy: -51.545 flat angles P-C4'-P energy: -40.962 tors. eta vs tors. theta energy: -58.913 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -829.643168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.643168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.643168 (E_RNA) where: Base-Base interactions energy: -466.820 where: short stacking energy: -200.277 Base-Backbone interact. energy: -0.630 local terms energy: -227.193733 where: bonds (distance) C4'-P energy: -45.575 bonds (distance) P-C4' energy: -41.668 flat angles C4'-P-C4' energy: -54.598 flat angles P-C4'-P energy: -31.140 tors. eta vs tors. theta energy: -54.213 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -786.218719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.218719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.018719 (E_RNA) where: Base-Base interactions energy: -445.432 where: short stacking energy: -171.439 Base-Backbone interact. energy: -0.078 local terms energy: -207.508618 where: bonds (distance) C4'-P energy: -39.214 bonds (distance) P-C4' energy: -47.060 flat angles C4'-P-C4' energy: -48.828 flat angles P-C4'-P energy: -36.267 tors. eta vs tors. theta energy: -36.139 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -768.602223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.602223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.602223 (E_RNA) where: Base-Base interactions energy: -427.594 where: short stacking energy: -174.675 Base-Backbone interact. energy: -0.487 local terms energy: -205.521469 where: bonds (distance) C4'-P energy: -42.535 bonds (distance) P-C4' energy: -47.290 flat angles C4'-P-C4' energy: -43.634 flat angles P-C4'-P energy: -29.776 tors. eta vs tors. theta energy: -42.287 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -1090.879488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.879488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.079488 (E_RNA) where: Base-Base interactions energy: -654.693 where: short stacking energy: -281.455 Base-Backbone interact. energy: -0.611 local terms energy: -298.775933 where: bonds (distance) C4'-P energy: -57.859 bonds (distance) P-C4' energy: -47.817 flat angles C4'-P-C4' energy: -61.892 flat angles P-C4'-P energy: -44.088 tors. eta vs tors. theta energy: -87.120 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -1079.713132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.713132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.913132 (E_RNA) where: Base-Base interactions energy: -654.488 where: short stacking energy: -260.623 Base-Backbone interact. energy: 0.586 local terms energy: -289.010858 where: bonds (distance) C4'-P energy: -54.275 bonds (distance) P-C4' energy: -57.746 flat angles C4'-P-C4' energy: -59.067 flat angles P-C4'-P energy: -43.109 tors. eta vs tors. theta energy: -74.814 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -1054.756669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.756669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.956669 (E_RNA) where: Base-Base interactions energy: -645.165 where: short stacking energy: -268.903 Base-Backbone interact. energy: 0.035 local terms energy: -272.827273 where: bonds (distance) C4'-P energy: -42.399 bonds (distance) P-C4' energy: -61.583 flat angles C4'-P-C4' energy: -55.337 flat angles P-C4'-P energy: -36.417 tors. eta vs tors. theta energy: -77.092 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -1024.335903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.335903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.535903 (E_RNA) where: Base-Base interactions energy: -624.553 where: short stacking energy: -269.119 Base-Backbone interact. energy: 0.171 local terms energy: -263.153292 where: bonds (distance) C4'-P energy: -53.204 bonds (distance) P-C4' energy: -44.999 flat angles C4'-P-C4' energy: -53.889 flat angles P-C4'-P energy: -37.987 tors. eta vs tors. theta energy: -73.075 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -1021.480310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.480310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.280310 (E_RNA) where: Base-Base interactions energy: -612.526 where: short stacking energy: -267.272 Base-Backbone interact. energy: 0.115 local terms energy: -275.869421 where: bonds (distance) C4'-P energy: -53.938 bonds (distance) P-C4' energy: -56.387 flat angles C4'-P-C4' energy: -51.385 flat angles P-C4'-P energy: -35.999 tors. eta vs tors. theta energy: -78.161 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -895.362297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.362297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.562297 (E_RNA) where: Base-Base interactions energy: -535.904 where: short stacking energy: -217.771 Base-Backbone interact. energy: -0.711 local terms energy: -221.946785 where: bonds (distance) C4'-P energy: -38.419 bonds (distance) P-C4' energy: -41.050 flat angles C4'-P-C4' energy: -56.071 flat angles P-C4'-P energy: -33.926 tors. eta vs tors. theta energy: -52.481 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -858.957312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.957312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.757312 (E_RNA) where: Base-Base interactions energy: -497.427 where: short stacking energy: -215.316 Base-Backbone interact. energy: 1.117 local terms energy: -229.446988 where: bonds (distance) C4'-P energy: -50.882 bonds (distance) P-C4' energy: -37.224 flat angles C4'-P-C4' energy: -53.290 flat angles P-C4'-P energy: -33.565 tors. eta vs tors. theta energy: -54.487 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -836.773588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.773588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.773588 (E_RNA) where: Base-Base interactions energy: -475.804 where: short stacking energy: -204.103 Base-Backbone interact. energy: 1.091 local terms energy: -227.060573 where: bonds (distance) C4'-P energy: -41.111 bonds (distance) P-C4' energy: -45.572 flat angles C4'-P-C4' energy: -56.509 flat angles P-C4'-P energy: -33.988 tors. eta vs tors. theta energy: -49.881 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -786.899883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.899883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.899883 (E_RNA) where: Base-Base interactions energy: -454.154 where: short stacking energy: -196.822 Base-Backbone interact. energy: -0.805 local terms energy: -196.941325 where: bonds (distance) C4'-P energy: -40.417 bonds (distance) P-C4' energy: -35.305 flat angles C4'-P-C4' energy: -45.339 flat angles P-C4'-P energy: -25.231 tors. eta vs tors. theta energy: -50.650 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -766.459887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.459887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.259887 (E_RNA) where: Base-Base interactions energy: -440.556 where: short stacking energy: -178.078 Base-Backbone interact. energy: -0.341 local terms energy: -192.362772 where: bonds (distance) C4'-P energy: -38.044 bonds (distance) P-C4' energy: -45.469 flat angles C4'-P-C4' energy: -47.996 flat angles P-C4'-P energy: -19.612 tors. eta vs tors. theta energy: -41.242 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -1082.448545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.448545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.648545 (E_RNA) where: Base-Base interactions energy: -654.349 where: short stacking energy: -282.323 Base-Backbone interact. energy: -0.121 local terms energy: -291.178735 where: bonds (distance) C4'-P energy: -58.335 bonds (distance) P-C4' energy: -54.496 flat angles C4'-P-C4' energy: -57.522 flat angles P-C4'-P energy: -35.079 tors. eta vs tors. theta energy: -85.746 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -1067.891883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.891883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.491883 (E_RNA) where: Base-Base interactions energy: -654.035 where: short stacking energy: -284.187 Base-Backbone interact. energy: -0.697 local terms energy: -281.760188 where: bonds (distance) C4'-P energy: -45.960 bonds (distance) P-C4' energy: -48.500 flat angles C4'-P-C4' energy: -65.021 flat angles P-C4'-P energy: -43.976 tors. eta vs tors. theta energy: -78.303 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -1033.987413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.987413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.187413 (E_RNA) where: Base-Base interactions energy: -635.813 where: short stacking energy: -266.149 Base-Backbone interact. energy: -0.997 local terms energy: -260.377203 where: bonds (distance) C4'-P energy: -48.461 bonds (distance) P-C4' energy: -42.161 flat angles C4'-P-C4' energy: -51.046 flat angles P-C4'-P energy: -38.725 tors. eta vs tors. theta energy: -79.984 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -1032.442134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.442134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.242134 (E_RNA) where: Base-Base interactions energy: -629.846 where: short stacking energy: -269.923 Base-Backbone interact. energy: -0.452 local terms energy: -268.944510 where: bonds (distance) C4'-P energy: -50.631 bonds (distance) P-C4' energy: -47.961 flat angles C4'-P-C4' energy: -55.239 flat angles P-C4'-P energy: -35.864 tors. eta vs tors. theta energy: -79.249 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -1019.220503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.220503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.420503 (E_RNA) where: Base-Base interactions energy: -612.208 where: short stacking energy: -258.584 Base-Backbone interact. energy: -0.448 local terms energy: -269.764582 where: bonds (distance) C4'-P energy: -50.976 bonds (distance) P-C4' energy: -53.775 flat angles C4'-P-C4' energy: -54.202 flat angles P-C4'-P energy: -34.894 tors. eta vs tors. theta energy: -75.918 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -882.070221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.070221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.070221 (E_RNA) where: Base-Base interactions energy: -505.381 where: short stacking energy: -213.373 Base-Backbone interact. energy: 0.507 local terms energy: -242.196783 where: bonds (distance) C4'-P energy: -49.049 bonds (distance) P-C4' energy: -46.665 flat angles C4'-P-C4' energy: -58.679 flat angles P-C4'-P energy: -36.158 tors. eta vs tors. theta energy: -51.646 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -859.307974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.307974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.907974 (E_RNA) where: Base-Base interactions energy: -479.475 where: short stacking energy: -201.504 Base-Backbone interact. energy: -0.974 local terms energy: -247.458829 where: bonds (distance) C4'-P energy: -49.948 bonds (distance) P-C4' energy: -52.812 flat angles C4'-P-C4' energy: -51.867 flat angles P-C4'-P energy: -33.455 tors. eta vs tors. theta energy: -59.377 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -812.109343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.109343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.109343 (E_RNA) where: Base-Base interactions energy: -442.014 where: short stacking energy: -195.080 Base-Backbone interact. energy: -1.462 local terms energy: -233.633166 where: bonds (distance) C4'-P energy: -52.708 bonds (distance) P-C4' energy: -46.609 flat angles C4'-P-C4' energy: -43.198 flat angles P-C4'-P energy: -30.761 tors. eta vs tors. theta energy: -60.357 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -810.636968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.636968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.436968 (E_RNA) where: Base-Base interactions energy: -454.788 where: short stacking energy: -189.171 Base-Backbone interact. energy: 0.282 local terms energy: -222.931355 where: bonds (distance) C4'-P energy: -42.115 bonds (distance) P-C4' energy: -42.137 flat angles C4'-P-C4' energy: -53.886 flat angles P-C4'-P energy: -39.587 tors. eta vs tors. theta energy: -45.206 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -758.951838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.951838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.351838 (E_RNA) where: Base-Base interactions energy: -437.427 where: short stacking energy: -168.230 Base-Backbone interact. energy: 4.703 local terms energy: -196.627864 where: bonds (distance) C4'-P energy: -37.606 bonds (distance) P-C4' energy: -45.697 flat angles C4'-P-C4' energy: -50.069 flat angles P-C4'-P energy: -27.291 tors. eta vs tors. theta energy: -35.964 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -1083.051982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.051982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.051982 (E_RNA) where: Base-Base interactions energy: -651.731 where: short stacking energy: -287.485 Base-Backbone interact. energy: -0.256 local terms energy: -296.065054 where: bonds (distance) C4'-P energy: -44.407 bonds (distance) P-C4' energy: -55.957 flat angles C4'-P-C4' energy: -62.637 flat angles P-C4'-P energy: -47.261 tors. eta vs tors. theta energy: -85.803 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -1069.742693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.742693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.942693 (E_RNA) where: Base-Base interactions energy: -644.593 where: short stacking energy: -273.901 Base-Backbone interact. energy: -0.665 local terms energy: -287.684789 where: bonds (distance) C4'-P energy: -56.135 bonds (distance) P-C4' energy: -51.388 flat angles C4'-P-C4' energy: -59.735 flat angles P-C4'-P energy: -40.821 tors. eta vs tors. theta energy: -79.606 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -1048.827400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.827400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.027400 (E_RNA) where: Base-Base interactions energy: -642.763 where: short stacking energy: -275.898 Base-Backbone interact. energy: 2.812 local terms energy: -272.076213 where: bonds (distance) C4'-P energy: -46.832 bonds (distance) P-C4' energy: -45.010 flat angles C4'-P-C4' energy: -54.312 flat angles P-C4'-P energy: -48.171 tors. eta vs tors. theta energy: -77.751 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -1025.492259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.492259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.292259 (E_RNA) where: Base-Base interactions energy: -625.818 where: short stacking energy: -270.722 Base-Backbone interact. energy: -0.240 local terms energy: -266.234661 where: bonds (distance) C4'-P energy: -47.600 bonds (distance) P-C4' energy: -46.875 flat angles C4'-P-C4' energy: -55.098 flat angles P-C4'-P energy: -40.582 tors. eta vs tors. theta energy: -76.079 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -981.011752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.011752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.011752 (E_RNA) where: Base-Base interactions energy: -590.690 where: short stacking energy: -238.653 Base-Backbone interact. energy: -2.254 local terms energy: -253.067817 where: bonds (distance) C4'-P energy: -45.542 bonds (distance) P-C4' energy: -43.322 flat angles C4'-P-C4' energy: -52.266 flat angles P-C4'-P energy: -38.583 tors. eta vs tors. theta energy: -73.355 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -884.914659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.914659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.914659 (E_RNA) where: Base-Base interactions energy: -508.965 where: short stacking energy: -218.756 Base-Backbone interact. energy: -0.637 local terms energy: -240.312703 where: bonds (distance) C4'-P energy: -45.921 bonds (distance) P-C4' energy: -48.040 flat angles C4'-P-C4' energy: -52.201 flat angles P-C4'-P energy: -34.387 tors. eta vs tors. theta energy: -59.764 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -867.481936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.481936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.681936 (E_RNA) where: Base-Base interactions energy: -495.433 where: short stacking energy: -217.202 Base-Backbone interact. energy: 0.720 local terms energy: -235.969084 where: bonds (distance) C4'-P energy: -46.361 bonds (distance) P-C4' energy: -46.800 flat angles C4'-P-C4' energy: -53.492 flat angles P-C4'-P energy: -33.655 tors. eta vs tors. theta energy: -55.661 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -806.507199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.507199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.707199 (E_RNA) where: Base-Base interactions energy: -455.855 where: short stacking energy: -207.850 Base-Backbone interact. energy: 0.398 local terms energy: -214.250614 where: bonds (distance) C4'-P energy: -37.772 bonds (distance) P-C4' energy: -50.291 flat angles C4'-P-C4' energy: -50.367 flat angles P-C4'-P energy: -30.225 tors. eta vs tors. theta energy: -45.595 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -810.190458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.190458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.190458 (E_RNA) where: Base-Base interactions energy: -463.800 where: short stacking energy: -214.838 Base-Backbone interact. energy: -0.113 local terms energy: -211.277126 where: bonds (distance) C4'-P energy: -39.584 bonds (distance) P-C4' energy: -39.801 flat angles C4'-P-C4' energy: -38.067 flat angles P-C4'-P energy: -40.873 tors. eta vs tors. theta energy: -52.952 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -729.087463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.087463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.887463 (E_RNA) where: Base-Base interactions energy: -410.234 where: short stacking energy: -163.492 Base-Backbone interact. energy: -0.635 local terms energy: -185.018436 where: bonds (distance) C4'-P energy: -42.850 bonds (distance) P-C4' energy: -46.966 flat angles C4'-P-C4' energy: -35.043 flat angles P-C4'-P energy: -20.543 tors. eta vs tors. theta energy: -39.617 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -1088.039175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.039175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.039175 (E_RNA) where: Base-Base interactions energy: -652.865 where: short stacking energy: -284.085 Base-Backbone interact. energy: -0.228 local terms energy: -299.946563 where: bonds (distance) C4'-P energy: -56.547 bonds (distance) P-C4' energy: -55.203 flat angles C4'-P-C4' energy: -57.751 flat angles P-C4'-P energy: -44.383 tors. eta vs tors. theta energy: -86.063 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -1049.835963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.835963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.835963 (E_RNA) where: Base-Base interactions energy: -642.539 where: short stacking energy: -265.885 Base-Backbone interact. energy: -1.108 local terms energy: -271.188328 where: bonds (distance) C4'-P energy: -44.986 bonds (distance) P-C4' energy: -56.318 flat angles C4'-P-C4' energy: -57.724 flat angles P-C4'-P energy: -37.573 tors. eta vs tors. theta energy: -74.587 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -1063.761540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.761540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.961540 (E_RNA) where: Base-Base interactions energy: -646.852 where: short stacking energy: -270.751 Base-Backbone interact. energy: -0.190 local terms energy: -279.919790 where: bonds (distance) C4'-P energy: -54.424 bonds (distance) P-C4' energy: -54.798 flat angles C4'-P-C4' energy: -56.996 flat angles P-C4'-P energy: -37.327 tors. eta vs tors. theta energy: -76.375 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -1022.342312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.342312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.542312 (E_RNA) where: Base-Base interactions energy: -624.345 where: short stacking energy: -273.700 Base-Backbone interact. energy: -0.072 local terms energy: -261.125443 where: bonds (distance) C4'-P energy: -40.349 bonds (distance) P-C4' energy: -55.212 flat angles C4'-P-C4' energy: -50.789 flat angles P-C4'-P energy: -37.972 tors. eta vs tors. theta energy: -76.804 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -1005.701851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.701851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.501851 (E_RNA) where: Base-Base interactions energy: -611.925 where: short stacking energy: -267.330 Base-Backbone interact. energy: -0.435 local terms energy: -260.142111 where: bonds (distance) C4'-P energy: -34.269 bonds (distance) P-C4' energy: -53.687 flat angles C4'-P-C4' energy: -57.277 flat angles P-C4'-P energy: -35.012 tors. eta vs tors. theta energy: -79.898 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -883.899203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.899203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.499203 (E_RNA) where: Base-Base interactions energy: -499.982 where: short stacking energy: -212.035 Base-Backbone interact. energy: -1.129 local terms energy: -251.388477 where: bonds (distance) C4'-P energy: -53.245 bonds (distance) P-C4' energy: -47.347 flat angles C4'-P-C4' energy: -51.945 flat angles P-C4'-P energy: -40.144 tors. eta vs tors. theta energy: -58.707 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -876.973277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.973277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.773277 (E_RNA) where: Base-Base interactions energy: -515.888 where: short stacking energy: -239.174 Base-Backbone interact. energy: -0.207 local terms energy: -227.677455 where: bonds (distance) C4'-P energy: -45.073 bonds (distance) P-C4' energy: -42.369 flat angles C4'-P-C4' energy: -43.665 flat angles P-C4'-P energy: -32.098 tors. eta vs tors. theta energy: -64.473 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -805.859387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.859387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.459387 (E_RNA) where: Base-Base interactions energy: -447.543 where: short stacking energy: -195.467 Base-Backbone interact. energy: 0.312 local terms energy: -227.228366 where: bonds (distance) C4'-P energy: -45.975 bonds (distance) P-C4' energy: -47.559 flat angles C4'-P-C4' energy: -58.423 flat angles P-C4'-P energy: -26.848 tors. eta vs tors. theta energy: -48.423 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -804.279972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.279972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.279972 (E_RNA) where: Base-Base interactions energy: -466.121 where: short stacking energy: -187.064 Base-Backbone interact. energy: -0.703 local terms energy: -202.456530 where: bonds (distance) C4'-P energy: -42.241 bonds (distance) P-C4' energy: -47.497 flat angles C4'-P-C4' energy: -41.040 flat angles P-C4'-P energy: -21.182 tors. eta vs tors. theta energy: -50.497 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -737.390250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.390250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.590250 (E_RNA) where: Base-Base interactions energy: -411.826 where: short stacking energy: -163.485 Base-Backbone interact. energy: 1.788 local terms energy: -199.552434 where: bonds (distance) C4'-P energy: -49.280 bonds (distance) P-C4' energy: -42.756 flat angles C4'-P-C4' energy: -47.667 flat angles P-C4'-P energy: -28.007 tors. eta vs tors. theta energy: -31.843 Dist. restrs. and SS energy: -127.800 (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: 492 Temperature: 0.900000 Total energy: -1066.786243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.786243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.586243 (E_RNA) where: Base-Base interactions energy: -656.904 where: short stacking energy: -268.133 Base-Backbone interact. energy: 0.424 local terms energy: -277.105860 where: bonds (distance) C4'-P energy: -46.278 bonds (distance) P-C4' energy: -57.859 flat angles C4'-P-C4' energy: -61.917 flat angles P-C4'-P energy: -42.559 tors. eta vs tors. theta energy: -68.493 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -1058.349192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.349192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.549192 (E_RNA) where: Base-Base interactions energy: -650.049 where: short stacking energy: -267.975 Base-Backbone interact. energy: -0.251 local terms energy: -271.248876 where: bonds (distance) C4'-P energy: -44.156 bonds (distance) P-C4' energy: -57.002 flat angles C4'-P-C4' energy: -58.203 flat angles P-C4'-P energy: -37.358 tors. eta vs tors. theta energy: -74.530 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -1042.656601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.656601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.856601 (E_RNA) where: Base-Base interactions energy: -645.725 where: short stacking energy: -279.242 Base-Backbone interact. energy: -0.039 local terms energy: -260.092530 where: bonds (distance) C4'-P energy: -36.255 bonds (distance) P-C4' energy: -42.489 flat angles C4'-P-C4' energy: -56.426 flat angles P-C4'-P energy: -38.657 tors. eta vs tors. theta energy: -86.266 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -1021.539090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.539090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.539090 (E_RNA) where: Base-Base interactions energy: -608.918 where: short stacking energy: -255.655 Base-Backbone interact. energy: -0.518 local terms energy: -277.102779 where: bonds (distance) C4'-P energy: -54.037 bonds (distance) P-C4' energy: -56.254 flat angles C4'-P-C4' energy: -55.298 flat angles P-C4'-P energy: -36.324 tors. eta vs tors. theta energy: -75.189 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -998.533084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.533084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.333084 (E_RNA) where: Base-Base interactions energy: -610.399 where: short stacking energy: -264.478 Base-Backbone interact. energy: -0.388 local terms energy: -254.546061 where: bonds (distance) C4'-P energy: -50.137 bonds (distance) P-C4' energy: -47.308 flat angles C4'-P-C4' energy: -42.305 flat angles P-C4'-P energy: -38.377 tors. eta vs tors. theta energy: -76.419 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -883.812676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.812676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.612676 (E_RNA) where: Base-Base interactions energy: -518.799 where: short stacking energy: -222.796 Base-Backbone interact. energy: -1.683 local terms energy: -230.131132 where: bonds (distance) C4'-P energy: -46.568 bonds (distance) P-C4' energy: -51.251 flat angles C4'-P-C4' energy: -47.005 flat angles P-C4'-P energy: -38.254 tors. eta vs tors. theta energy: -47.052 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -915.535630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.535630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.135630 (E_RNA) where: Base-Base interactions energy: -540.835 where: short stacking energy: -242.881 Base-Backbone interact. energy: -0.301 local terms energy: -242.999557 where: bonds (distance) C4'-P energy: -51.153 bonds (distance) P-C4' energy: -44.142 flat angles C4'-P-C4' energy: -51.574 flat angles P-C4'-P energy: -32.184 tors. eta vs tors. theta energy: -63.947 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -806.617593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.617593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.817593 (E_RNA) where: Base-Base interactions energy: -452.459 where: short stacking energy: -188.054 Base-Backbone interact. energy: 1.383 local terms energy: -218.741726 where: bonds (distance) C4'-P energy: -49.002 bonds (distance) P-C4' energy: -39.948 flat angles C4'-P-C4' energy: -45.519 flat angles P-C4'-P energy: -35.988 tors. eta vs tors. theta energy: -48.283 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -786.427622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.427622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.027622 (E_RNA) where: Base-Base interactions energy: -441.537 where: short stacking energy: -186.549 Base-Backbone interact. energy: -1.385 local terms energy: -212.105437 where: bonds (distance) C4'-P energy: -34.807 bonds (distance) P-C4' energy: -45.705 flat angles C4'-P-C4' energy: -47.936 flat angles P-C4'-P energy: -32.270 tors. eta vs tors. theta energy: -51.388 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -732.804445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.804445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.604445 (E_RNA) where: Base-Base interactions energy: -390.332 where: short stacking energy: -162.325 Base-Backbone interact. energy: -0.062 local terms energy: -209.210980 where: bonds (distance) C4'-P energy: -41.271 bonds (distance) P-C4' energy: -44.017 flat angles C4'-P-C4' energy: -44.840 flat angles P-C4'-P energy: -39.336 tors. eta vs tors. theta energy: -39.747 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -1082.915866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.915866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.115866 (E_RNA) where: Base-Base interactions energy: -659.435 where: short stacking energy: -279.240 Base-Backbone interact. energy: -0.788 local terms energy: -285.893303 where: bonds (distance) C4'-P energy: -55.172 bonds (distance) P-C4' energy: -54.933 flat angles C4'-P-C4' energy: -60.176 flat angles P-C4'-P energy: -39.359 tors. eta vs tors. theta energy: -76.253 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -1060.442369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.442369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.442369 (E_RNA) where: Base-Base interactions energy: -659.066 where: short stacking energy: -274.307 Base-Backbone interact. energy: -0.556 local terms energy: -265.820178 where: bonds (distance) C4'-P energy: -50.423 bonds (distance) P-C4' energy: -57.243 flat angles C4'-P-C4' energy: -56.498 flat angles P-C4'-P energy: -27.359 tors. eta vs tors. theta energy: -74.297 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -1060.002467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.002467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.202467 (E_RNA) where: Base-Base interactions energy: -650.155 where: short stacking energy: -272.059 Base-Backbone interact. energy: -0.714 local terms energy: -272.333643 where: bonds (distance) C4'-P energy: -47.734 bonds (distance) P-C4' energy: -49.557 flat angles C4'-P-C4' energy: -53.444 flat angles P-C4'-P energy: -44.428 tors. eta vs tors. theta energy: -77.171 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -1026.181032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.181032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.981032 (E_RNA) where: Base-Base interactions energy: -623.720 where: short stacking energy: -255.904 Base-Backbone interact. energy: -0.416 local terms energy: -268.844895 where: bonds (distance) C4'-P energy: -52.672 bonds (distance) P-C4' energy: -49.806 flat angles C4'-P-C4' energy: -51.741 flat angles P-C4'-P energy: -42.321 tors. eta vs tors. theta energy: -72.304 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -1016.036185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.036185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.036185 (E_RNA) where: Base-Base interactions energy: -619.743 where: short stacking energy: -270.457 Base-Backbone interact. energy: -0.347 local terms energy: -260.946016 where: bonds (distance) C4'-P energy: -37.671 bonds (distance) P-C4' energy: -50.931 flat angles C4'-P-C4' energy: -56.088 flat angles P-C4'-P energy: -41.176 tors. eta vs tors. theta energy: -75.080 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -893.594023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.594023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.594023 (E_RNA) where: Base-Base interactions energy: -509.787 where: short stacking energy: -226.464 Base-Backbone interact. energy: -0.786 local terms energy: -248.021106 where: bonds (distance) C4'-P energy: -35.651 bonds (distance) P-C4' energy: -46.648 flat angles C4'-P-C4' energy: -53.772 flat angles P-C4'-P energy: -44.782 tors. eta vs tors. theta energy: -67.168 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -883.949343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.949343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.749343 (E_RNA) where: Base-Base interactions energy: -501.708 where: short stacking energy: -220.174 Base-Backbone interact. energy: -0.766 local terms energy: -248.275698 where: bonds (distance) C4'-P energy: -45.535 bonds (distance) P-C4' energy: -56.361 flat angles C4'-P-C4' energy: -49.307 flat angles P-C4'-P energy: -37.172 tors. eta vs tors. theta energy: -59.901 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -842.877068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.877068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.477068 (E_RNA) where: Base-Base interactions energy: -478.410 where: short stacking energy: -193.531 Base-Backbone interact. energy: -0.833 local terms energy: -232.234677 where: bonds (distance) C4'-P energy: -45.657 bonds (distance) P-C4' energy: -43.912 flat angles C4'-P-C4' energy: -58.702 flat angles P-C4'-P energy: -40.053 tors. eta vs tors. theta energy: -43.910 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -767.744280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.744280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.344280 (E_RNA) where: Base-Base interactions energy: -437.429 where: short stacking energy: -174.884 Base-Backbone interact. energy: 0.205 local terms energy: -199.120115 where: bonds (distance) C4'-P energy: -41.683 bonds (distance) P-C4' energy: -44.403 flat angles C4'-P-C4' energy: -40.687 flat angles P-C4'-P energy: -30.863 tors. eta vs tors. theta energy: -41.485 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -741.705205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.705205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.705205 (E_RNA) where: Base-Base interactions energy: -410.634 where: short stacking energy: -174.042 Base-Backbone interact. energy: -0.032 local terms energy: -196.038913 where: bonds (distance) C4'-P energy: -35.370 bonds (distance) P-C4' energy: -36.349 flat angles C4'-P-C4' energy: -50.349 flat angles P-C4'-P energy: -32.543 tors. eta vs tors. theta energy: -41.428 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -1088.821609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.821609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.821609 (E_RNA) where: Base-Base interactions energy: -661.257 where: short stacking energy: -290.443 Base-Backbone interact. energy: -0.321 local terms energy: -292.244286 where: bonds (distance) C4'-P energy: -54.495 bonds (distance) P-C4' energy: -50.734 flat angles C4'-P-C4' energy: -61.691 flat angles P-C4'-P energy: -39.426 tors. eta vs tors. theta energy: -85.898 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -1063.832606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.832606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.032606 (E_RNA) where: Base-Base interactions energy: -642.655 where: short stacking energy: -267.209 Base-Backbone interact. energy: -0.634 local terms energy: -283.744030 where: bonds (distance) C4'-P energy: -50.927 bonds (distance) P-C4' energy: -58.826 flat angles C4'-P-C4' energy: -58.415 flat angles P-C4'-P energy: -38.488 tors. eta vs tors. theta energy: -77.088 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -1010.508048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.508048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.708048 (E_RNA) where: Base-Base interactions energy: -621.962 where: short stacking energy: -254.091 Base-Backbone interact. energy: -0.943 local terms energy: -250.803637 where: bonds (distance) C4'-P energy: -43.988 bonds (distance) P-C4' energy: -45.480 flat angles C4'-P-C4' energy: -60.930 flat angles P-C4'-P energy: -36.404 tors. eta vs tors. theta energy: -64.001 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -1009.183950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.183950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.383950 (E_RNA) where: Base-Base interactions energy: -617.552 where: short stacking energy: -246.754 Base-Backbone interact. energy: -0.336 local terms energy: -254.496210 where: bonds (distance) C4'-P energy: -46.475 bonds (distance) P-C4' energy: -56.630 flat angles C4'-P-C4' energy: -47.846 flat angles P-C4'-P energy: -35.506 tors. eta vs tors. theta energy: -68.038 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -1015.750805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.750805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.550805 (E_RNA) where: Base-Base interactions energy: -615.492 where: short stacking energy: -265.505 Base-Backbone interact. energy: -0.826 local terms energy: -266.232339 where: bonds (distance) C4'-P energy: -43.194 bonds (distance) P-C4' energy: -48.708 flat angles C4'-P-C4' energy: -55.221 flat angles P-C4'-P energy: -41.230 tors. eta vs tors. theta energy: -77.880 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -878.500251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.500251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.500251 (E_RNA) where: Base-Base interactions energy: -501.464 where: short stacking energy: -235.718 Base-Backbone interact. energy: 2.184 local terms energy: -244.220432 where: bonds (distance) C4'-P energy: -48.705 bonds (distance) P-C4' energy: -40.935 flat angles C4'-P-C4' energy: -48.955 flat angles P-C4'-P energy: -37.954 tors. eta vs tors. theta energy: -67.671 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -838.180264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.180264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.180264 (E_RNA) where: Base-Base interactions energy: -471.587 where: short stacking energy: -196.816 Base-Backbone interact. energy: -1.208 local terms energy: -230.384928 where: bonds (distance) C4'-P energy: -42.646 bonds (distance) P-C4' energy: -38.949 flat angles C4'-P-C4' energy: -57.658 flat angles P-C4'-P energy: -38.150 tors. eta vs tors. theta energy: -52.981 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -858.539924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.539924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.339924 (E_RNA) where: Base-Base interactions energy: -497.460 where: short stacking energy: -210.265 Base-Backbone interact. energy: -1.003 local terms energy: -226.876816 where: bonds (distance) C4'-P energy: -42.434 bonds (distance) P-C4' energy: -37.562 flat angles C4'-P-C4' energy: -52.079 flat angles P-C4'-P energy: -36.393 tors. eta vs tors. theta energy: -58.410 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -765.821332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.821332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.821332 (E_RNA) where: Base-Base interactions energy: -444.402 where: short stacking energy: -169.118 Base-Backbone interact. energy: -0.763 local terms energy: -185.656202 where: bonds (distance) C4'-P energy: -34.418 bonds (distance) P-C4' energy: -37.567 flat angles C4'-P-C4' energy: -38.080 flat angles P-C4'-P energy: -34.668 tors. eta vs tors. theta energy: -40.923 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -763.720991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.720991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.520991 (E_RNA) where: Base-Base interactions energy: -436.441 where: short stacking energy: -177.218 Base-Backbone interact. energy: -0.703 local terms energy: -193.376701 where: bonds (distance) C4'-P energy: -34.338 bonds (distance) P-C4' energy: -39.843 flat angles C4'-P-C4' energy: -43.167 flat angles P-C4'-P energy: -25.509 tors. eta vs tors. theta energy: -50.521 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -1099.643334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.643334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.843334 (E_RNA) where: Base-Base interactions energy: -679.699 where: short stacking energy: -291.607 Base-Backbone interact. energy: 0.662 local terms energy: -283.806433 where: bonds (distance) C4'-P energy: -56.626 bonds (distance) P-C4' energy: -55.000 flat angles C4'-P-C4' energy: -55.910 flat angles P-C4'-P energy: -33.018 tors. eta vs tors. theta energy: -83.252 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -1060.824271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.824271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.024271 (E_RNA) where: Base-Base interactions energy: -644.193 where: short stacking energy: -278.066 Base-Backbone interact. energy: -0.451 local terms energy: -279.380695 where: bonds (distance) C4'-P energy: -49.229 bonds (distance) P-C4' energy: -53.921 flat angles C4'-P-C4' energy: -59.588 flat angles P-C4'-P energy: -37.971 tors. eta vs tors. theta energy: -78.671 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -1016.340056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.340056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.140056 (E_RNA) where: Base-Base interactions energy: -592.236 where: short stacking energy: -249.616 Base-Backbone interact. energy: -0.210 local terms energy: -290.694588 where: bonds (distance) C4'-P energy: -53.332 bonds (distance) P-C4' energy: -54.863 flat angles C4'-P-C4' energy: -58.175 flat angles P-C4'-P energy: -49.796 tors. eta vs tors. theta energy: -74.528 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -1013.215660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.215660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.215660 (E_RNA) where: Base-Base interactions energy: -604.297 where: short stacking energy: -249.904 Base-Backbone interact. energy: -0.698 local terms energy: -273.221171 where: bonds (distance) C4'-P energy: -43.456 bonds (distance) P-C4' energy: -54.723 flat angles C4'-P-C4' energy: -61.793 flat angles P-C4'-P energy: -39.856 tors. eta vs tors. theta energy: -73.393 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -992.102694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.102694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.702694 (E_RNA) where: Base-Base interactions energy: -601.570 where: short stacking energy: -257.716 Base-Backbone interact. energy: -0.368 local terms energy: -258.764671 where: bonds (distance) C4'-P energy: -49.266 bonds (distance) P-C4' energy: -48.877 flat angles C4'-P-C4' energy: -51.089 flat angles P-C4'-P energy: -42.789 tors. eta vs tors. theta energy: -66.744 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -865.787159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.787159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.787159 (E_RNA) where: Base-Base interactions energy: -493.376 where: short stacking energy: -213.068 Base-Backbone interact. energy: -1.093 local terms energy: -236.318481 where: bonds (distance) C4'-P energy: -50.320 bonds (distance) P-C4' energy: -40.057 flat angles C4'-P-C4' energy: -47.314 flat angles P-C4'-P energy: -40.394 tors. eta vs tors. theta energy: -58.233 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -853.431648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.431648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.231648 (E_RNA) where: Base-Base interactions energy: -487.331 where: short stacking energy: -215.380 Base-Backbone interact. energy: -0.647 local terms energy: -232.254214 where: bonds (distance) C4'-P energy: -45.206 bonds (distance) P-C4' energy: -42.457 flat angles C4'-P-C4' energy: -51.907 flat angles P-C4'-P energy: -35.237 tors. eta vs tors. theta energy: -57.447 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -851.200620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.200620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.800620 (E_RNA) where: Base-Base interactions energy: -494.683 where: short stacking energy: -214.775 Base-Backbone interact. energy: 0.668 local terms energy: -225.784946 where: bonds (distance) C4'-P energy: -37.852 bonds (distance) P-C4' energy: -41.143 flat angles C4'-P-C4' energy: -49.934 flat angles P-C4'-P energy: -39.128 tors. eta vs tors. theta energy: -57.728 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -771.973830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.973830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.973830 (E_RNA) where: Base-Base interactions energy: -432.287 where: short stacking energy: -187.122 Base-Backbone interact. energy: -0.070 local terms energy: -204.617614 where: bonds (distance) C4'-P energy: -42.687 bonds (distance) P-C4' energy: -44.958 flat angles C4'-P-C4' energy: -50.767 flat angles P-C4'-P energy: -22.513 tors. eta vs tors. theta energy: -43.693 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -784.133136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.133136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.933136 (E_RNA) where: Base-Base interactions energy: -433.549 where: short stacking energy: -190.062 Base-Backbone interact. energy: -1.555 local terms energy: -215.829754 where: bonds (distance) C4'-P energy: -30.266 bonds (distance) P-C4' energy: -48.629 flat angles C4'-P-C4' energy: -49.259 flat angles P-C4'-P energy: -34.522 tors. eta vs tors. theta energy: -53.154 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -1070.562722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.562722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.762722 (E_RNA) where: Base-Base interactions energy: -651.864 where: short stacking energy: -281.437 Base-Backbone interact. energy: -0.224 local terms energy: -281.675025 where: bonds (distance) C4'-P energy: -56.868 bonds (distance) P-C4' energy: -52.211 flat angles C4'-P-C4' energy: -58.871 flat angles P-C4'-P energy: -38.653 tors. eta vs tors. theta energy: -75.071 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -1075.073873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.073873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.273873 (E_RNA) where: Base-Base interactions energy: -648.471 where: short stacking energy: -279.153 Base-Backbone interact. energy: -1.272 local terms energy: -288.530626 where: bonds (distance) C4'-P energy: -44.490 bonds (distance) P-C4' energy: -58.062 flat angles C4'-P-C4' energy: -58.010 flat angles P-C4'-P energy: -42.587 tors. eta vs tors. theta energy: -85.381 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -1033.252999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.252999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.452999 (E_RNA) where: Base-Base interactions energy: -623.862 where: short stacking energy: -263.320 Base-Backbone interact. energy: -0.454 local terms energy: -272.137403 where: bonds (distance) C4'-P energy: -48.028 bonds (distance) P-C4' energy: -49.337 flat angles C4'-P-C4' energy: -60.204 flat angles P-C4'-P energy: -43.159 tors. eta vs tors. theta energy: -71.409 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -1001.260104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.260104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.460104 (E_RNA) where: Base-Base interactions energy: -601.839 where: short stacking energy: -245.317 Base-Backbone interact. energy: -0.237 local terms energy: -262.384622 where: bonds (distance) C4'-P energy: -44.386 bonds (distance) P-C4' energy: -54.794 flat angles C4'-P-C4' energy: -54.975 flat angles P-C4'-P energy: -38.497 tors. eta vs tors. theta energy: -69.733 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -991.679168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.679168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.679168 (E_RNA) where: Base-Base interactions energy: -597.707 where: short stacking energy: -247.770 Base-Backbone interact. energy: -0.446 local terms energy: -258.526204 where: bonds (distance) C4'-P energy: -45.104 bonds (distance) P-C4' energy: -49.864 flat angles C4'-P-C4' energy: -46.372 flat angles P-C4'-P energy: -48.783 tors. eta vs tors. theta energy: -68.404 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -872.294456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.294456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.494456 (E_RNA) where: Base-Base interactions energy: -490.687 where: short stacking energy: -214.742 Base-Backbone interact. energy: -1.391 local terms energy: -243.416213 where: bonds (distance) C4'-P energy: -45.623 bonds (distance) P-C4' energy: -55.715 flat angles C4'-P-C4' energy: -49.741 flat angles P-C4'-P energy: -34.770 tors. eta vs tors. theta energy: -57.566 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -879.009937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.009937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.809937 (E_RNA) where: Base-Base interactions energy: -511.769 where: short stacking energy: -223.172 Base-Backbone interact. energy: -0.259 local terms energy: -233.781560 where: bonds (distance) C4'-P energy: -40.729 bonds (distance) P-C4' energy: -45.726 flat angles C4'-P-C4' energy: -52.776 flat angles P-C4'-P energy: -35.483 tors. eta vs tors. theta energy: -59.068 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -830.483726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.483726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.683726 (E_RNA) where: Base-Base interactions energy: -479.311 where: short stacking energy: -197.103 Base-Backbone interact. energy: 1.907 local terms energy: -216.280274 where: bonds (distance) C4'-P energy: -43.317 bonds (distance) P-C4' energy: -32.103 flat angles C4'-P-C4' energy: -54.962 flat angles P-C4'-P energy: -31.964 tors. eta vs tors. theta energy: -53.934 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -820.313077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.313077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.313077 (E_RNA) where: Base-Base interactions energy: -455.041 where: short stacking energy: -189.223 Base-Backbone interact. energy: 0.239 local terms energy: -230.510598 where: bonds (distance) C4'-P energy: -46.667 bonds (distance) P-C4' energy: -51.104 flat angles C4'-P-C4' energy: -49.762 flat angles P-C4'-P energy: -25.449 tors. eta vs tors. theta energy: -57.528 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -759.453870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.453870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.253870 (E_RNA) where: Base-Base interactions energy: -434.702 where: short stacking energy: -178.592 Base-Backbone interact. energy: 0.526 local terms energy: -192.077928 where: bonds (distance) C4'-P energy: -44.598 bonds (distance) P-C4' energy: -47.048 flat angles C4'-P-C4' energy: -42.243 flat angles P-C4'-P energy: -31.522 tors. eta vs tors. theta energy: -26.666 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)